 Entering Gaussian System, Link 0=g09
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-27614.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     27615.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 8-Mar-2021 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=6GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) SCRF=PCM Opt=(CalcFC,C
 artesian) freq
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=10,26=4,38=1/1,3;
 2/12=2,17=6,18=5,29=2,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,13=1/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/7=1,10=1,18=20,25=1/1,2,3,16;
 1/10=4,14=-1,18=10,26=4/3(2);
 2/29=1/2;
 99/12=1/99;
 2/29=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=1,74=-3,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7/7=1/1,2,3,16;
 1/14=-1,18=10,26=4/3(-5);
 2/29=1/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1,12=1/99;
 Leave Link    1 at Mon Mar  8 14:56:53 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 --------------------------------
 Alanine_SS_H_Neu_CuCl_H2O_nodisp
 --------------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -4.1444   -1.60203  -0.21165 
 C                    -2.7669   -1.59277   0.41804 
 H                    -4.82615  -1.01297   0.38781 
 H                    -4.5413   -2.60979  -0.23998 
 H                    -4.1266   -1.20804  -1.22164 
 H                    -2.81035  -1.97367   1.43101 
 C                     3.19863   3.05849  -0.21671 
 C                     2.33942   1.95571   0.37616 
 H                     3.38961   2.88056  -1.26905 
 H                     4.13786   3.13426   0.3133 
 H                     2.70537   4.02306  -0.11391 
 H                     2.10241   2.21549   1.40548 
 Cu                    1.43415  -0.89737  -0.06213 
 Cl                    2.53722  -2.69325   0.53319 
 O                     0.65158  -0.28143   2.27441 
 O                     1.9065   -0.90791  -2.09489 
 H                     2.30109  -1.70921  -2.4366 
 H                     0.99658  -0.88279  -2.38334 
 H                    -0.14049  -0.81219   2.25717 
 H                     0.62687   0.43609   1.74811 
 N                    -2.24585  -0.19693   0.51999 
 C                    -1.699    -2.39394  -0.31245 
 O                    -0.6222   -1.94818  -0.49628 
 O                    -1.98218  -3.59623  -0.72089 
 H                    -2.89897  -3.8265   -0.62707 
 H                    -2.71488   0.32306   1.25344 
 H                    -2.37129   0.3161   -0.34755 
 H                    -1.24836  -0.20378   0.71482 
 C                     1.00084   1.85875  -0.3164 
 N                     2.92789   0.60464   0.36962 
 O                     0.44283   0.7862   -0.43037 
 O                     0.40596   2.92309  -0.75476 
 H                     0.9569    3.70623  -0.68514 
 H                     3.412     0.43084   1.24313 
 H                     3.62445   0.53662  -0.3659 
 
 NAtoms=     35 NQM=       35 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1           1          12          12           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           1           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          63          35          16          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  62.9295992  34.9688527  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           3           0           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.2233000   0.8218740   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  29.0000000  17.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          14          12          16          16           1           1           1           1          12          14
 AtmWgt=  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  14.0030740
 NucSpn=           2           0           0           0           1           1           1           1           0           2
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000
 NMagM=    0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.4037610
 AtZNuc=   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   7.0000000

  Atom        31          32          33          34          35
 IAtWgt=          16          16           1           1           1
 AtmWgt=  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Mar  8 14:56:53 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
 No Z-matrix variables, so optimization will use Cartesian coordinates.
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    115 maximum allowed number of steps=    210.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 14:56:53 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
 ---------------------------------------------------------------------------------------------------
                            Z-MATRIX (ANGSTROMS AND DEGREES)
   CD    Cent   Atom    N1       Length/X        N2       Alpha/Y        N3        Beta/Z          J
 ---------------------------------------------------------------------------------------------------
      1      1  C        0  -4.144400         -1.602030         -0.211650
      2      2  C        0  -2.766900         -1.592770          0.418040
      3      3  H        0  -4.826150         -1.012970          0.387810
      4      4  H        0  -4.541300         -2.609790         -0.239980
      5      5  H        0  -4.126600         -1.208040         -1.221640
      6      6  H        0  -2.810350         -1.973670          1.431010
      7      7  C        0   3.198630          3.058490         -0.216710
      8      8  C        0   2.339420          1.955710          0.376160
      9      9  H        0   3.389610          2.880560         -1.269050
     10     10  H        0   4.137860          3.134260          0.313300
     11     11  H        0   2.705370          4.023060         -0.113910
     12     12  H        0   2.102410          2.215490          1.405480
     13     13  Cu       0   1.434150         -0.897370         -0.062130
     14     14  Cl       0   2.537220         -2.693250          0.533190
     15     15  O        0   0.651580         -0.281430          2.274410
     16     16  O        0   1.906500         -0.907910         -2.094890
     17     17  H        0   2.301090         -1.709210         -2.436600
     18     18  H        0   0.996580         -0.882790         -2.383340
     19     19  H        0  -0.140490         -0.812190          2.257170
     20     20  H        0   0.626870          0.436090          1.748110
     21     21  N        0  -2.245850         -0.196930          0.519990
     22     22  C        0  -1.699000         -2.393940         -0.312450
     23     23  O        0  -0.622200         -1.948180         -0.496280
     24     24  O        0  -1.982180         -3.596230         -0.720890
     25     25  H        0  -2.898970         -3.826500         -0.627070
     26     26  H        0  -2.714880          0.323060          1.253440
     27     27  H        0  -2.371290          0.316100         -0.347550
     28     28  H        0  -1.248360         -0.203780          0.714820
     29     29  C        0   1.000840          1.858750         -0.316400
     30     30  N        0   2.927890          0.604640          0.369620
     31     31  O        0   0.442830          0.786200         -0.430370
     32     32  O        0   0.405960          2.923090         -0.754760
     33     33  H        0   0.956900          3.706230         -0.685140
     34     34  H        0   3.412000          0.430840          1.243130
     35     35  H        0   3.624450          0.536620         -0.365900
 ---------------------------------------------------------------------------------------------------
                         Z-Matrix orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.144400   -1.602030   -0.211650
      2          6           0       -2.766900   -1.592770    0.418040
      3          1           0       -4.826150   -1.012970    0.387810
      4          1           0       -4.541300   -2.609790   -0.239980
      5          1           0       -4.126600   -1.208040   -1.221640
      6          1           0       -2.810350   -1.973670    1.431010
      7          6           0        3.198630    3.058490   -0.216710
      8          6           0        2.339420    1.955710    0.376160
      9          1           0        3.389610    2.880560   -1.269050
     10          1           0        4.137860    3.134260    0.313300
     11          1           0        2.705370    4.023060   -0.113910
     12          1           0        2.102410    2.215490    1.405480
     13         29           0        1.434150   -0.897370   -0.062130
     14         17           0        2.537220   -2.693250    0.533190
     15          8           0        0.651580   -0.281430    2.274410
     16          8           0        1.906500   -0.907910   -2.094890
     17          1           0        2.301090   -1.709210   -2.436600
     18          1           0        0.996580   -0.882790   -2.383340
     19          1           0       -0.140490   -0.812190    2.257170
     20          1           0        0.626870    0.436090    1.748110
     21          7           0       -2.245850   -0.196930    0.519990
     22          6           0       -1.699000   -2.393940   -0.312450
     23          8           0       -0.622200   -1.948180   -0.496280
     24          8           0       -1.982180   -3.596230   -0.720890
     25          1           0       -2.898970   -3.826500   -0.627070
     26          1           0       -2.714880    0.323060    1.253440
     27          1           0       -2.371290    0.316100   -0.347550
     28          1           0       -1.248360   -0.203780    0.714820
     29          6           0        1.000840    1.858750   -0.316400
     30          7           0        2.927890    0.604640    0.369620
     31          8           0        0.442830    0.786200   -0.430370
     32          8           0        0.405960    2.923090   -0.754760
     33          1           0        0.956900    3.706230   -0.685140
     34          1           0        3.412000    0.430840    1.243130
     35          1           0        3.624450    0.536620   -0.365900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514629   0.000000
     3  H    1.082186   2.139531   0.000000
     4  H    1.083472   2.148445   1.739280   0.000000
     5  H    1.084262   2.164567   1.765716   1.760834   0.000000
     6  H    2.148520   1.083089   2.464683   2.488583   3.058636
     7  C    8.697158   7.591092   9.018832   9.593563   8.536519
     8  C    7.419094   6.218357   7.756197   8.280563   7.373716
     9  H    8.830233   7.794842   9.241400   9.700632   8.556419
    10  H    9.555305   8.368482   9.877173  10.422478   9.461126
    11  H    8.864002   7.859151   9.073980   9.824705   8.675672
    12  H    7.497413   6.260037   7.711261   8.374351   7.577789
    13  Cu   5.624866   4.285203   6.277513   6.218522   5.688842
    14  Cl   6.810991   5.418303   7.554051   7.121110   7.049239
    15  O    5.561106   4.105086   5.839515   6.221689   5.992660
    16  O    6.375091   5.350189   7.176588   6.921793   6.103355
    17  H    6.819548   5.817822   7.698025   7.242547   6.560678
    18  H    5.627008   4.745059   6.449838   6.184225   5.263298
    19  H    4.769719   3.299960   5.048785   5.369753   5.305458
    20  H    5.546135   4.171694   5.803931   6.319800   5.841066
    21  N    2.472670   1.493404   2.709491   3.415924   2.755511
    22  C    2.572404   1.521808   3.489486   2.851405   2.850654
    23  O    3.550595   2.358397   4.396525   3.982808   3.654418
    24  O    2.985189   2.434502   3.998826   2.784499   3.248498
    25  H    2.583009   2.469665   3.558083   2.080257   2.952443
    26  H    2.809980   2.090695   2.644192   3.764004   3.234693
    27  H    2.615647   2.094378   2.886784   3.644358   2.483576
    28  H    3.346714   2.079263   3.682704   4.188554   3.611465
    29  C    6.201731   5.162195   6.534256   7.119621   6.042789
    30  N    7.431322   6.104227   7.920993   8.154322   7.455451
    31  O    5.176308   4.084319   5.627484   6.034115   5.048048
    32  O    6.440299   5.642295   6.646278   7.439969   6.150473
    33  H    7.377335   6.569863   7.540937   8.385731   7.090829
    34  H    7.959154   6.553974   8.407335   8.642918   8.098858
    35  H    8.059321   6.782199   8.624497   8.751870   7.990926
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.009086   0.000000
     8  C    6.562992   1.518506   0.000000
     9  H    8.324264   1.084229   2.159852   0.000000
    10  H    8.695852   1.081113   2.151120   1.768636   0.000000
    11  H    8.292811   1.088241   2.155928   1.762906   1.739109
    12  H    6.456386   2.131630   1.087731   3.041761   2.485971
    13  Cu   4.626410   4.334295   3.025174   4.421904   4.868782
    14  Cl   5.469953   5.838007   4.655815   5.919628   6.047336
    15  O    3.944611   4.883463   3.384812   5.481888   5.259947
    16  O    5.984688   4.574876   3.807076   4.151401   5.207445
    17  H    6.415229   5.335209   4.620035   4.859428   5.864714
    18  H    5.498363   5.007694   4.180328   4.596851   5.768553
    19  H    3.026504   5.679082   4.165264   6.207434   6.136561
    20  H    4.209748   4.165507   2.669142   4.765650   4.654659
    21  N    2.074951   6.386145   5.067469   6.665585   7.203562
    22  C    2.109829   7.329730   5.975155   7.391169   8.063591
    23  O    2.916007   6.304256   4.977218   6.325229   7.010334
    24  O    2.819440   8.448686   7.120659   8.432403   9.155541
    25  H    2.770654   9.206096   7.866457   9.216454   9.942507
    26  H    2.305562   6.679335   5.383411   7.082977   7.466375
    27  H    2.932422   6.209817   5.040126   6.372879   7.123748
    28  H    2.466830   5.593378   4.201220   5.912669   6.349417
    29  C    5.680322   2.505912   1.510244   2.767284   3.444465
    30  N    6.379783   2.537413   1.473679   2.842224   2.804671
    31  O    4.654546   3.578182   2.369662   3.711232   4.440684
    32  O    6.253039   2.847251   2.439892   3.027948   3.887470
    33  H    7.136633   2.379989   2.470231   2.634532   3.382682
    34  H    6.673425   3.013504   2.056038   3.508943   2.949565
    35  H    7.137023   2.561915   2.053234   2.522872   2.733612
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.437092   0.000000
    13  Cu   5.082255   3.505759   0.000000
    14  Cl   6.749506   5.004566   2.190058   0.000000
    15  O    5.333925   3.015718   2.539925   3.521983   0.000000
    16  O    5.373727   4.695381   2.086945   3.239144   4.588909
    17  H    6.198165   5.495846   2.654953   3.137474   5.191633
    18  H    5.669007   5.017704   2.362138   3.762643   4.709065
    19  H    6.091025   3.863007   2.804621   3.698733   0.953613
    20  H    4.544627   2.336852   2.388888   3.862413   0.890189
    21  N    6.536415   5.050864   3.791026   5.395326   3.388249
    22  C    7.785614   6.216820   3.481237   4.330156   4.084087
    23  O    6.846505   5.326945   2.349737   3.405418   3.475240
    24  O    8.966333   7.414945   4.403308   4.776303   5.186175
    25  H    9.658548   8.102512   5.260693   5.672973   5.795905
    26  H    6.703638   5.177904   4.520467   6.099298   3.569431
    27  H    6.290359   5.166700   4.004416   5.824548   4.045919
    28  H    5.846790   4.190172   2.877599   4.534431   2.459293
    29  C    2.762365   2.074992   2.801537   4.878829   3.378557
    30  N    3.459611   2.085488   2.161874   3.324975   3.097569
    31  O    3.961880   2.857870   1.988146   4.173906   2.915347
    32  O    2.628290   2.836420   4.016569   6.143644   4.416463
    33  H    1.866503   2.811617   4.670015   6.703364   4.975298
    34  H    3.904475   2.219540   2.716567   3.321023   3.031631
    35  H    3.614342   2.876282   2.635530   3.524556   4.059359
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.956320   0.000000
    18  H    0.954876   1.545171   0.000000
    19  H    4.810380   5.366324   4.778310   0.000000
    20  H    4.267603   4.991705   4.352586   1.551189   0.000000
    21  N    4.958336   5.630549   4.406028   2.798014   3.187713
    22  C    4.287774   4.580566   3.719988   3.396150   4.202933
    23  O    3.167339   3.516756   2.704903   3.017284   3.504598
    24  O    4.923086   4.985068   4.358842   4.473426   5.400251
    25  H    5.810784   5.898978   5.188952   5.001412   6.020191
    26  H    5.838129   6.550303   5.334340   2.987265   3.380054
    27  H    4.780260   5.504284   4.113919   3.610273   3.659939
    28  H    4.282921   4.979595   3.885795   1.994087   2.234639
    29  C    3.411401   4.349280   3.433409   3.880698   2.534959
    30  N    3.066734   3.690752   3.677118   3.871073   2.687627
    31  O    2.789797   3.702048   2.627976   3.180878   2.214096
    32  O    4.327139   5.279991   4.181606   4.829353   3.535298
    33  H    4.917258   5.848201   4.893318   5.502506   4.089430
    34  H    3.898866   4.399358   4.550952   3.897895   2.830544
    35  H    2.833271   3.329089   3.604232   4.782735   3.669418
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.412230   0.000000
    23  O    2.595365   1.179828   0.000000
    24  O    3.628298   1.300967   2.148503   0.000000
    25  H    3.862136   1.895031   2.954467   0.949911   0.000000
    26  H    1.014065   3.296379   3.549558   4.449232   4.559502
    27  H    1.015658   2.792404   2.865031   3.949318   4.185417
    28  H    1.016362   2.460724   2.213994   3.756125   4.201105
    29  C    3.932730   5.037313   4.142382   6.230476   6.901239
    30  N    5.237625   5.555611   4.457557   6.553267   7.387875
    31  O    3.016410   3.835965   2.935212   5.017048   5.699414
    32  O    4.288544   5.735617   4.985298   6.943046   7.516371
    33  H    5.190819   6.663691   5.873804   7.871810   8.462454
    34  H    5.738318   6.043305   4.996004   7.012264   7.839065
    35  H    5.981916   6.077019   4.921917   6.974293   7.852390
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.637459   0.000000
    28  H    1.648743   1.630913   0.000000
    29  C    4.316169   3.708369   3.221234   0.000000
    30  N    5.718503   5.355268   4.267759   2.399362   0.000000
    31  O    3.608441   2.854317   2.269723   1.214384   2.616958
    32  O    4.531298   3.830840   3.830634   1.295709   3.605492
    33  H    5.355922   4.762751   4.702259   1.884432   3.823242
    34  H    6.127837   5.999156   4.732949   3.206985   1.013700
    35  H    6.546371   5.999822   5.045832   2.938334   1.015289
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161686   0.000000
    33  H    2.975861   0.960047   0.000000
    34  H    3.426785   4.386246   4.524812   0.000000
    35  H    3.192045   4.025559   4.155017   1.626438   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.406622   -1.847670   -0.124784
      2          6           0        3.284468   -1.032316    0.483550
      3          1           0        4.608418   -2.712989    0.492978
      4          1           0        5.320656   -1.266994   -0.160406
      5          1           0        4.165121   -2.175825   -1.129580
      6          1           0        3.538991   -0.729773    1.491898
      7          6           0       -4.272840   -1.296042   -0.181449
      8          6           0       -2.932005   -0.898130    0.409896
      9          1           0       -4.317631   -1.060805   -1.238903
     10          1           0       -5.079307   -0.794250    0.334905
     11          1           0       -4.442082   -2.363948   -0.058153
     12          1           0       -2.898052   -1.227072    1.446141
     13         29           0       -0.519180    0.867169   -0.052348
     14         17           0       -0.357092    2.979755    0.501786
     15          8           0       -0.259812   -0.044602    2.304052
     16          8           0       -0.885379    1.113075   -2.092144
     17          1           0       -0.731313    1.986189   -2.450591
     18          1           0       -0.163107    0.551771   -2.366096
     19          1           0        0.693000   -0.081787    2.292008
     20          1           0       -0.659579   -0.649688    1.787820
     21          7           0        2.041352   -1.852235    0.596031
     22          6           0        2.895880    0.229022   -0.274030
     23          8           0        1.763811    0.498411   -0.468561
     24          8           0        3.834213    1.026290   -0.694041
     25          1           0        4.710530    0.675023   -0.589105
     26          1           0        2.111172   -2.533916    1.343536
     27          1           0        1.844953   -2.358051   -0.262537
     28          1           0        1.237964   -1.256053    0.775270
     29          6           0       -1.789420   -1.620941   -0.263068
     30          7           0       -2.612767    0.540161    0.376207
     31          8           0       -0.706598   -1.084363   -0.382679
     32          8           0       -1.932674   -2.840057   -0.677912
     33          1           0       -2.839276   -3.147707   -0.606394
     34          1           0       -2.906006    0.982833    1.239712
     35          1           0       -3.132495    0.990253   -0.370862
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5065147      0.2792314      0.2155184
 Leave Link  202 at Mon Mar  8 14:56:53 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1972.7374035012 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2558
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    338.006 Ang**2
 GePol: Cavity volume                                =    360.314 Ang**3
 Leave Link  301 at Mon Mar  8 14:56:53 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.13D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   545   545   545   545   545 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 14:56:54 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 14:56:55 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.73784656483    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Mar  8 14:57:05 2021, MaxMem=   805306368 cpu:        42.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19630092.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2546.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1793    984.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2546.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.05D-10 for   2314   2145.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for   1274.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.47D-15 for   2064    121.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     76.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.92D-16 for   2417   2342.
 E= -2899.79053292355    
 DIIS: error= 7.14D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.79053292355     IErMin= 1 ErrMin= 7.14D-02
 ErrMax= 7.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D+01 BMatP= 1.45D+01
 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.993 Goal=   None    Shift=    0.000
 Gap=     0.484 Goal=   None    Shift=    0.000
 GapD=    0.484 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.10D-02 MaxDP=2.06D+00              OVMax= 6.57D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.35D-03    CP:  1.09D+00
 E= -2900.12734215994     Delta-E=       -0.336809236393 Rises=F Damp=T
 DIIS: error= 4.73D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.12734215994     IErMin= 2 ErrMin= 4.73D-02
 ErrMax= 4.73D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D+00 BMatP= 1.45D+01
 IDIUse=3 WtCom= 5.27D-01 WtEn= 4.73D-01
 Coeff-Com:  0.286D+00 0.714D+00
 Coeff-En:   0.378D+00 0.622D+00
 Coeff:      0.330D+00 0.670D+00
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=    -0.017 Goal=   None    Shift=    0.000
 RMSDP=3.78D-03 MaxDP=4.75D-01 DE=-3.37D-01 OVMax= 5.76D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.11D-03    CP:  1.01D+00  6.56D-01
 E= -2901.08721034834     Delta-E=       -0.959868188399 Rises=F Damp=F
 DIIS: error= 6.61D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.08721034834     IErMin= 3 ErrMin= 6.61D-03
 ErrMax= 6.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-01 BMatP= 4.09D+00
 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.61D-02
 Coeff-Com:  0.677D-01 0.105D+00 0.827D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.632D-01 0.980D-01 0.839D+00
 Gap=     0.350 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=1.07D-03 MaxDP=9.96D-02 DE=-9.60D-01 OVMax= 5.96D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.68D-04    CP:  1.00D+00  5.85D-01  9.50D-01
 E= -2901.11944764590     Delta-E=       -0.032237297565 Rises=F Damp=F
 DIIS: error= 3.54D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.11944764590     IErMin= 4 ErrMin= 3.54D-03
 ErrMax= 3.54D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 2.61D-01
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02
 Coeff-Com: -0.222D-02 0.160D-01 0.399D+00 0.587D+00
 Coeff-En:   0.000D+00 0.000D+00 0.240D+00 0.760D+00
 Coeff:     -0.214D-02 0.155D-01 0.393D+00 0.593D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=4.09D-04 MaxDP=3.54D-02 DE=-3.22D-02 OVMax= 2.37D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.00D-04    CP:  1.00D+00  6.05D-01  9.91D-01  7.70D-01
 E= -2901.14058751602     Delta-E=       -0.021139870117 Rises=F Damp=F
 DIIS: error= 2.11D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.14058751602     IErMin= 5 ErrMin= 2.11D-03
 ErrMax= 2.11D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-03 BMatP= 1.30D-01
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02
 Coeff-Com: -0.993D-02 0.154D-01 0.987D-01 0.210D+00 0.686D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.972D-02 0.150D-01 0.966D-01 0.205D+00 0.693D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.266 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=1.17D-02 DE=-2.11D-02 OVMax= 1.06D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.27D-04    CP:  1.00D+00  6.16D-01  9.86D-01  8.29D-01  8.27D-01
 E= -2901.14193189528     Delta-E=       -0.001344379260 Rises=F Damp=F
 DIIS: error= 8.61D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.14193189528     IErMin= 6 ErrMin= 8.61D-04
 ErrMax= 8.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 7.85D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03
 Coeff-Com: -0.586D-02 0.887D-02-0.122D-01 0.646D-03 0.261D+00 0.748D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.581D-02 0.880D-02-0.121D-01 0.641D-03 0.259D+00 0.750D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=7.16D-05 MaxDP=1.13D-02 DE=-1.34D-03 OVMax= 1.29D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.28D-05    CP:  1.00D+00  6.25D-01  9.87D-01  8.39D-01  9.10D-01
                    CP:  9.98D-01
 E= -2901.14229585628     Delta-E=       -0.000363961003 Rises=F Damp=F
 DIIS: error= 3.87D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.14229585628     IErMin= 7 ErrMin= 3.87D-04
 ErrMax= 3.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 1.25D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03
 Coeff-Com: -0.747D-03 0.135D-02-0.213D-01-0.394D-01-0.793D-01 0.232D+00
 Coeff-Com:  0.907D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.744D-03 0.135D-02-0.212D-01-0.393D-01-0.790D-01 0.231D+00
 Coeff:      0.907D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.43D-05 MaxDP=3.60D-03 DE=-3.64D-04 OVMax= 1.01D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.30D-05    CP:  1.00D+00  6.29D-01  9.85D-01  8.49D-01  9.37D-01
                    CP:  1.16D+00  1.34D+00
 E= -2901.14242883449     Delta-E=       -0.000132978211 Rises=F Damp=F
 DIIS: error= 3.80D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.14242883449     IErMin= 8 ErrMin= 3.80D-04
 ErrMax= 3.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-05 BMatP= 2.28D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03
 Coeff-Com:  0.672D-03-0.919D-03-0.243D-02-0.101D-01-0.901D-01-0.852D-01
 Coeff-Com:  0.353D+00 0.835D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.669D-03-0.916D-03-0.242D-02-0.100D-01-0.898D-01-0.848D-01
 Coeff:      0.352D+00 0.835D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=1.95D-03 DE=-1.33D-04 OVMax= 6.02D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  1.00D+00  6.31D-01  9.83D-01  8.51D-01  9.36D-01
                    CP:  1.23D+00  1.54D+00  1.18D+00
 E= -2901.14247975799     Delta-E=       -0.000050923492 Rises=F Damp=F
 DIIS: error= 3.57D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.14247975799     IErMin= 9 ErrMin= 3.57D-04
 ErrMax= 3.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 5.69D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03
 Coeff-Com: -0.124D-03 0.544D-03 0.441D-02 0.811D-02 0.141D-01-0.405D-01
 Coeff-Com: -0.161D+00 0.576D-01 0.112D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.123D-03 0.542D-03 0.440D-02 0.808D-02 0.140D-01-0.403D-01
 Coeff:     -0.161D+00 0.574D-01 0.112D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.30D-03 DE=-5.09D-05 OVMax= 3.64D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.49D-06    CP:  1.00D+00  6.32D-01  9.83D-01  8.49D-01  9.29D-01
                    CP:  1.24D+00  1.65D+00  1.45D+00  1.59D+00
 E= -2901.14251370436     Delta-E=       -0.000033946377 Rises=F Damp=F
 DIIS: error= 3.30D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.14251370436     IErMin=10 ErrMin= 3.30D-04
 ErrMax= 3.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 2.04D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
 Coeff-Com: -0.267D-03 0.527D-03 0.259D-02 0.579D-02 0.233D-01 0.158D-02
 Coeff-Com: -0.132D+00-0.179D+00 0.252D+00 0.103D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.266D-03 0.525D-03 0.258D-02 0.577D-02 0.233D-01 0.157D-02
 Coeff:     -0.131D+00-0.179D+00 0.251D+00 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=7.58D-04 DE=-3.39D-05 OVMax= 3.57D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.16D-06    CP:  1.00D+00  6.32D-01  9.83D-01  8.49D-01  9.28D-01
                    CP:  1.25D+00  1.72D+00  1.65D+00  2.13D+00  1.71D+00
 E= -2901.14254218993     Delta-E=       -0.000028485568 Rises=F Damp=F
 DIIS: error= 3.05D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.14254218993     IErMin=11 ErrMin= 3.05D-04
 ErrMax= 3.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.35D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03
 Coeff-Com:  0.606D-04-0.409D-03-0.257D-02-0.476D-02-0.416D-02 0.330D-01
 Coeff-Com:  0.918D-01-0.117D+00-0.870D+00 0.251D+00 0.162D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.604D-04-0.407D-03-0.257D-02-0.475D-02-0.415D-02 0.329D-01
 Coeff:      0.915D-01-0.117D+00-0.868D+00 0.250D+00 0.162D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.84D-05 MaxDP=1.65D-03 DE=-2.85D-05 OVMax= 6.84D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.80D-06    CP:  1.00D+00  6.32D-01  9.82D-01  8.49D-01  9.26D-01
                    CP:  1.26D+00  1.82D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  2.67D+00
 E= -2901.14258942637     Delta-E=       -0.000047236435 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.14258942637     IErMin=12 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-06 BMatP= 1.04D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03
 Coeff-Com:  0.389D-03-0.949D-03-0.382D-02-0.808D-02-0.131D-01 0.323D-01
 Coeff-Com:  0.154D+00 0.682D-01-0.585D+00-0.950D+00 0.714D+00 0.159D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.388D-03-0.947D-03-0.381D-02-0.806D-02-0.131D-01 0.322D-01
 Coeff:      0.153D+00 0.680D-01-0.583D+00-0.947D+00 0.713D+00 0.159D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.68D-05 MaxDP=2.63D-03 DE=-4.72D-05 OVMax= 9.97D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.08D-05    CP:  1.00D+00  6.31D-01  9.83D-01  8.47D-01  9.23D-01
                    CP:  1.27D+00  1.92D+00  2.16D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2901.14264184472     Delta-E=       -0.000052418352 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.14264184472     IErMin=13 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 8.60D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com:  0.164D-03-0.139D-03 0.438D-03 0.271D-03 0.586D-02 0.129D-02
 Coeff-Com: -0.180D-01 0.998D-01 0.457D+00-0.608D+00-0.117D+01 0.722D+00
 Coeff-Com:  0.151D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.164D-03-0.139D-03 0.437D-03 0.271D-03 0.585D-02 0.129D-02
 Coeff:     -0.179D-01 0.996D-01 0.456D+00-0.607D+00-0.117D+01 0.720D+00
 Coeff:      0.151D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=3.40D-03 DE=-5.24D-05 OVMax= 1.22D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  1.00D+00  6.30D-01  9.83D-01  8.45D-01  9.22D-01
                    CP:  1.27D+00  2.03D+00  2.43D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00
 E= -2901.14267850037     Delta-E=       -0.000036655652 Rises=F Damp=F
 DIIS: error= 7.91D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.14267850037     IErMin=14 ErrMin= 7.91D-05
 ErrMax= 7.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 4.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.585D-04 0.226D-03 0.164D-02 0.262D-02 0.192D-02-0.121D-01
 Coeff-Com: -0.302D-01 0.429D-01 0.256D+00-0.200D-02-0.578D+00-0.136D+00
 Coeff-Com:  0.529D+00 0.923D+00
 Coeff:     -0.585D-04 0.226D-03 0.164D-02 0.262D-02 0.192D-02-0.121D-01
 Coeff:     -0.302D-01 0.429D-01 0.256D+00-0.200D-02-0.578D+00-0.136D+00
 Coeff:      0.529D+00 0.923D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=1.27D-03 DE=-3.67D-05 OVMax= 4.42D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.22D-06    CP:  1.00D+00  6.30D-01  9.83D-01  8.44D-01  9.22D-01
                    CP:  1.28D+00  2.08D+00  2.53D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00  1.37D+00
 E= -2901.14268472347     Delta-E=       -0.000006223097 Rises=F Damp=F
 DIIS: error= 4.46D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.14268472347     IErMin=15 ErrMin= 4.46D-05
 ErrMax= 4.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.666D-04 0.932D-04 0.352D-03 0.540D-03-0.325D-02-0.514D-02
 Coeff-Com:  0.737D-02-0.145D-01-0.119D+00 0.140D+00 0.298D+00-0.199D+00
 Coeff-Com: -0.424D+00 0.127D+00 0.119D+01
 Coeff:     -0.666D-04 0.932D-04 0.352D-03 0.540D-03-0.325D-02-0.514D-02
 Coeff:      0.737D-02-0.145D-01-0.119D+00 0.140D+00 0.298D+00-0.199D+00
 Coeff:     -0.424D+00 0.127D+00 0.119D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.35D-06 MaxDP=6.83D-04 DE=-6.22D-06 OVMax= 2.39D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  1.00D+00  6.30D-01  9.83D-01  8.44D-01  9.21D-01
                    CP:  1.28D+00  2.11D+00  2.58D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00  1.39D+00
 E= -2901.14268691694     Delta-E=       -0.000002193477 Rises=F Damp=F
 DIIS: error= 4.22D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.14268691694     IErMin=16 ErrMin= 4.22D-05
 ErrMax= 4.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 6.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.483D-05-0.256D-04-0.120D-03-0.161D-03-0.124D-03 0.124D-02
 Coeff-Com:  0.179D-02-0.143D-01-0.442D-01 0.365D-01 0.151D+00-0.440D-01
 Coeff-Com: -0.198D+00-0.163D+00 0.414D+00 0.860D+00
 Coeff:     -0.483D-05-0.256D-04-0.120D-03-0.161D-03-0.124D-03 0.124D-02
 Coeff:      0.179D-02-0.143D-01-0.442D-01 0.365D-01 0.151D+00-0.440D-01
 Coeff:     -0.198D+00-0.163D+00 0.414D+00 0.860D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.67D-06 MaxDP=2.69D-04 DE=-2.19D-06 OVMax= 9.75D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.03D-06    CP:  1.00D+00  6.30D-01  9.83D-01  8.43D-01  9.21D-01
                    CP:  1.28D+00  2.11D+00  2.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.64D+00
                    CP:  1.39D+00
 E= -2901.14268774105     Delta-E=       -0.000000824104 Rises=F Damp=F
 DIIS: error= 4.28D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.14268774105     IErMin=16 ErrMin= 4.22D-05
 ErrMax= 4.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 3.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-04 0.702D-06-0.200D-03-0.250D-03 0.183D-02 0.301D-02
 Coeff-Com: -0.546D-02 0.681D-03 0.387D-01-0.308D-01-0.106D+00 0.433D-01
 Coeff-Com:  0.173D+00 0.287D-01-0.555D+00-0.336D+00 0.175D+01
 Coeff:      0.138D-04 0.702D-06-0.200D-03-0.250D-03 0.183D-02 0.301D-02
 Coeff:     -0.546D-02 0.681D-03 0.387D-01-0.308D-01-0.106D+00 0.433D-01
 Coeff:      0.173D+00 0.287D-01-0.555D+00-0.336D+00 0.175D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=2.76D-04 DE=-8.24D-07 OVMax= 8.47D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.98D-07    CP:  1.00D+00  6.30D-01  9.84D-01  8.43D-01  9.21D-01
                    CP:  1.28D+00  2.12D+00  2.61D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.73D+00  1.94D+00
                    CP:  2.15D+00  1.84D+00
 E= -2901.14268870407     Delta-E=       -0.000000963018 Rises=F Damp=F
 DIIS: error= 3.85D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.14268870407     IErMin=18 ErrMin= 3.85D-05
 ErrMax= 3.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 2.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04 0.304D-04 0.370D-03 0.522D-03-0.787D-03-0.287D-02
 Coeff-Com:  0.286D-02 0.216D-01 0.379D-01-0.496D-01-0.110D+00 0.610D-01
 Coeff-Com:  0.152D+00 0.130D+00-0.512D+00-0.106D+01-0.127D+00 0.245D+01
 Coeff:     -0.103D-04 0.304D-04 0.370D-03 0.522D-03-0.787D-03-0.287D-02
 Coeff:      0.286D-02 0.216D-01 0.379D-01-0.496D-01-0.110D+00 0.610D-01
 Coeff:      0.152D+00 0.130D+00-0.512D+00-0.106D+01-0.127D+00 0.245D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.51D-06 MaxDP=5.98D-04 DE=-9.63D-07 OVMax= 1.61D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.17D-06    CP:  1.00D+00  6.30D-01  9.84D-01  8.43D-01  9.21D-01
                    CP:  1.28D+00  2.13D+00  2.64D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.14269026666     Delta-E=       -0.000001562595 Rises=F Damp=F
 DIIS: error= 2.49D-05 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.14269026666     IErMin=19 ErrMin= 2.49D-05
 ErrMax= 2.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-08 BMatP= 1.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-04 0.573D-04 0.263D-03 0.368D-03-0.179D-02-0.338D-02
 Coeff-Com:  0.523D-02 0.638D-02-0.240D-01 0.241D-02 0.504D-01 0.132D-02
 Coeff-Com: -0.731D-01 0.395D-01 0.150D+00-0.252D+00-0.135D+01 0.127D+01
 Coeff-Com:  0.118D+01
 Coeff:     -0.288D-04 0.573D-04 0.263D-03 0.368D-03-0.179D-02-0.338D-02
 Coeff:      0.523D-02 0.638D-02-0.240D-01 0.241D-02 0.504D-01 0.132D-02
 Coeff:     -0.731D-01 0.395D-01 0.150D+00-0.252D+00-0.135D+01 0.127D+01
 Coeff:      0.118D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.22D-06 MaxDP=4.64D-04 DE=-1.56D-06 OVMax= 1.24D-03

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.25D-06    CP:  1.00D+00  6.30D-01  9.84D-01  8.43D-01  9.21D-01
                    CP:  1.28D+00  2.14D+00  2.66D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.90D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.43D+00
 E= -2901.14269085142     Delta-E=       -0.000000584761 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.14269085142     IErMin=20 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 9.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-05 0.701D-06 0.250D-04 0.600D-05-0.722D-03-0.132D-02
 Coeff-Com:  0.165D-03 0.739D-03-0.551D-02 0.314D-02 0.217D-01-0.920D-02
 Coeff-Com: -0.471D-01-0.196D-01 0.200D+00 0.277D+00-0.452D+00-0.344D+00
 Coeff-Com:  0.356D+00 0.102D+01
 Coeff:     -0.227D-05 0.701D-06 0.250D-04 0.600D-05-0.722D-03-0.132D-02
 Coeff:      0.165D-03 0.739D-03-0.551D-02 0.314D-02 0.217D-01-0.920D-02
 Coeff:     -0.471D-01-0.196D-01 0.200D+00 0.277D+00-0.452D+00-0.344D+00
 Coeff:      0.356D+00 0.102D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=1.77D-04 DE=-5.85D-07 OVMax= 4.67D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.14269093623     Delta-E=       -0.000000084805 Rises=F Damp=F
 DIIS: error= 8.47D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.14269093623     IErMin=20 ErrMin= 8.47D-06
 ErrMax= 8.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 1.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-05-0.279D-04-0.158D-04 0.609D-03 0.925D-03-0.168D-02
 Coeff-Com: -0.236D-02 0.417D-02 0.456D-02-0.757D-02-0.344D-02 0.107D-01
 Coeff-Com: -0.794D-02-0.342D-01 0.411D-01 0.236D+00-0.200D+00-0.214D+00
 Coeff-Com:  0.953D-02 0.116D+01
 Coeff:     -0.265D-05-0.279D-04-0.158D-04 0.609D-03 0.925D-03-0.168D-02
 Coeff:     -0.236D-02 0.417D-02 0.456D-02-0.757D-02-0.344D-02 0.107D-01
 Coeff:     -0.794D-02-0.342D-01 0.411D-01 0.236D+00-0.200D+00-0.214D+00
 Coeff:      0.953D-02 0.116D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.64D-07 MaxDP=3.38D-05 DE=-8.48D-08 OVMax= 1.28D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.61D-07    CP:  1.00D+00
 E= -2901.14269095217     Delta-E=       -0.000000015946 Rises=F Damp=F
 DIIS: error= 6.87D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.14269095217     IErMin=20 ErrMin= 6.87D-06
 ErrMax= 6.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 6.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-04-0.167D-05 0.384D-03 0.674D-03-0.341D-03-0.932D-03
 Coeff-Com:  0.224D-02-0.542D-03-0.750D-02 0.215D-02 0.189D-01 0.814D-02
 Coeff-Com: -0.831D-01-0.114D+00 0.219D+00 0.114D+00-0.162D+00-0.455D+00
 Coeff-Com:  0.558D-01 0.140D+01
 Coeff:     -0.161D-04-0.167D-05 0.384D-03 0.674D-03-0.341D-03-0.932D-03
 Coeff:      0.224D-02-0.542D-03-0.750D-02 0.215D-02 0.189D-01 0.814D-02
 Coeff:     -0.831D-01-0.114D+00 0.219D+00 0.114D+00-0.162D+00-0.455D+00
 Coeff:      0.558D-01 0.140D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.16D-07 MaxDP=2.48D-05 DE=-1.59D-08 OVMax= 1.11D-04

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.00D+00  1.79D+00
 E= -2901.14269096662     Delta-E=       -0.000000014446 Rises=F Damp=F
 DIIS: error= 5.41D-06 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.14269096662     IErMin=20 ErrMin= 5.41D-06
 ErrMax= 5.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 4.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04-0.420D-03-0.517D-03 0.125D-02 0.117D-02-0.352D-02
 Coeff-Com: -0.387D-02 0.724D-02 0.159D-02-0.755D-02 0.660D-02 0.220D-01
 Coeff-Com: -0.309D-01-0.133D+00 0.119D+00 0.136D+00-0.657D-01-0.781D+00
 Coeff-Com:  0.164D+00 0.157D+01
 Coeff:     -0.112D-04-0.420D-03-0.517D-03 0.125D-02 0.117D-02-0.352D-02
 Coeff:     -0.387D-02 0.724D-02 0.159D-02-0.755D-02 0.660D-02 0.220D-01
 Coeff:     -0.309D-01-0.133D+00 0.119D+00 0.136D+00-0.657D-01-0.781D+00
 Coeff:      0.164D+00 0.157D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.61D-07 MaxDP=3.24D-05 DE=-1.44D-08 OVMax= 1.14D-04

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  1.00D+00  2.60D+00  2.29D+00
 E= -2901.14269098022     Delta-E=       -0.000000013603 Rises=F Damp=F
 DIIS: error= 3.78D-06 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.14269098022     IErMin=20 ErrMin= 3.78D-06
 ErrMax= 3.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 2.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.823D-04-0.203D-03-0.163D-03-0.920D-04-0.377D-03 0.131D-02
 Coeff-Com:  0.450D-02-0.121D-02-0.123D-01-0.115D-01 0.498D-01 0.952D-01
 Coeff-Com: -0.123D+00-0.109D+00 0.932D-01 0.342D+00 0.335D-01-0.117D+01
 Coeff-Com: -0.469D-02 0.182D+01
 Coeff:     -0.823D-04-0.203D-03-0.163D-03-0.920D-04-0.377D-03 0.131D-02
 Coeff:      0.450D-02-0.121D-02-0.123D-01-0.115D-01 0.498D-01 0.952D-01
 Coeff:     -0.123D+00-0.109D+00 0.932D-01 0.342D+00 0.335D-01-0.117D+01
 Coeff:     -0.469D-02 0.182D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=3.76D-05 DE=-1.36D-08 OVMax= 1.39D-04

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.11D-07    CP:  1.00D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2901.14269099024     Delta-E=       -0.000000010019 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.14269099024     IErMin=20 ErrMin= 1.89D-06
 ErrMax= 1.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-10 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04-0.699D-04-0.117D-03-0.123D-02 0.324D-02 0.392D-02
 Coeff-Com: -0.286D-02-0.875D-02-0.793D-02 0.265D-01 0.598D-01-0.365D-01
 Coeff-Com: -0.874D-01 0.450D-02 0.211D+00 0.330D+00-0.619D+00-0.727D+00
 Coeff-Com:  0.777D+00 0.107D+01
 Coeff:      0.167D-04-0.699D-04-0.117D-03-0.123D-02 0.324D-02 0.392D-02
 Coeff:     -0.286D-02-0.875D-02-0.793D-02 0.265D-01 0.598D-01-0.365D-01
 Coeff:     -0.874D-01 0.450D-02 0.211D+00 0.330D+00-0.619D+00-0.727D+00
 Coeff:      0.777D+00 0.107D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=2.31D-05 DE=-1.00D-08 OVMax= 8.69D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.98D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.76D+00  1.96D+00
 E= -2901.14269099324     Delta-E=       -0.000000002998 Rises=F Damp=F
 DIIS: error= 7.36D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.14269099324     IErMin=20 ErrMin= 7.36D-07
 ErrMax= 7.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 6.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-05 0.135D-03-0.543D-03 0.243D-03-0.150D-04-0.528D-03
 Coeff-Com:  0.169D-02 0.435D-02-0.965D-02-0.246D-01 0.332D-01 0.253D-01
 Coeff-Com: -0.354D-01-0.851D-01 0.477D-01 0.337D+00-0.139D+00-0.568D+00
 Coeff-Com:  0.198D+00 0.121D+01
 Coeff:     -0.570D-05 0.135D-03-0.543D-03 0.243D-03-0.150D-04-0.528D-03
 Coeff:      0.169D-02 0.435D-02-0.965D-02-0.246D-01 0.332D-01 0.253D-01
 Coeff:     -0.354D-01-0.851D-01 0.477D-01 0.337D+00-0.139D+00-0.568D+00
 Coeff:      0.198D+00 0.121D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.12D-05 DE=-3.00D-09 OVMax= 4.12D-05

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.16D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.25D+00
 E= -2901.14269099378     Delta-E=       -0.000000000547 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.14269099378     IErMin=20 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 1.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03 0.366D-03-0.890D-03-0.136D-02 0.820D-03 0.278D-02
 Coeff-Com:  0.233D-02-0.893D-02-0.175D-01 0.173D-01 0.240D-01-0.120D-01
 Coeff-Com: -0.666D-01-0.553D-01 0.223D+00 0.116D+00-0.322D+00-0.177D+00
 Coeff-Com:  0.320D+00 0.954D+00
 Coeff:      0.107D-03 0.366D-03-0.890D-03-0.136D-02 0.820D-03 0.278D-02
 Coeff:      0.233D-02-0.893D-02-0.175D-01 0.173D-01 0.240D-01-0.120D-01
 Coeff:     -0.666D-01-0.553D-01 0.223D+00 0.116D+00-0.322D+00-0.177D+00
 Coeff:      0.320D+00 0.954D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=4.04D-08 MaxDP=6.30D-06 DE=-5.47D-10 OVMax= 8.88D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.34D+00  1.52D+00
 E= -2901.14269099391     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 8.18D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.14269099391     IErMin=20 ErrMin= 8.18D-08
 ErrMax= 8.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-12 BMatP= 3.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-03-0.387D-03-0.406D-03 0.540D-03 0.412D-03-0.981D-03
 Coeff-Com: -0.314D-03 0.280D-02-0.308D-02-0.150D-02 0.519D-02 0.613D-02
 Coeff-Com: -0.247D-01-0.307D-01 0.664D-01 0.602D-01-0.101D+00-0.215D+00
 Coeff-Com:  0.274D+00 0.962D+00
 Coeff:      0.262D-03-0.387D-03-0.406D-03 0.540D-03 0.412D-03-0.981D-03
 Coeff:     -0.314D-03 0.280D-02-0.308D-02-0.150D-02 0.519D-02 0.613D-02
 Coeff:     -0.247D-01-0.307D-01 0.664D-01 0.602D-01-0.101D+00-0.215D+00
 Coeff:      0.274D+00 0.962D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=2.45D-06 DE=-1.30D-10 OVMax= 2.06D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.90D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.36D+00  1.76D+00  1.28D+00
 E= -2901.14269099383     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 3.49D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.14269099391     IErMin=20 ErrMin= 3.49D-08
 ErrMax= 3.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 8.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.776D-04 0.139D-03-0.592D-04-0.442D-03-0.692D-03 0.184D-02
 Coeff-Com:  0.436D-02-0.452D-02-0.579D-02 0.469D-02 0.160D-01 0.147D-02
 Coeff-Com: -0.512D-01-0.226D-02 0.739D-01 0.952D-02-0.109D+00-0.117D+00
 Coeff-Com:  0.252D+00 0.927D+00
 Coeff:      0.776D-04 0.139D-03-0.592D-04-0.442D-03-0.692D-03 0.184D-02
 Coeff:      0.436D-02-0.452D-02-0.579D-02 0.469D-02 0.160D-01 0.147D-02
 Coeff:     -0.512D-01-0.226D-02 0.739D-01 0.952D-02-0.109D+00-0.117D+00
 Coeff:      0.252D+00 0.927D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=5.22D-09 MaxDP=7.65D-07 DE= 8.64D-11 OVMax= 4.53D-07

 Error on total polarization charges =  0.01171
 SCF Done:  E(UBHandHLYP) =  -2901.14269099     A.U. after   29 cycles
            NFock= 29  Conv=0.52D-08     -V/T= 2.0013
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.897257107556D+03 PE=-1.079652576247D+04 EE= 3.025388560415D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Mon Mar  8 15:33:53 2021, MaxMem=   805306368 cpu:      8816.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   529
 NBasis=   529 NAE=    81 NBE=    80 NFC=     0 NFV=     0
 NROrb=    529 NOA=    81 NOB=    80 NVA=   448 NVB=   449

 **** Warning!!: The largest alpha MO coefficient is  0.49828376D+02


 **** Warning!!: The largest beta MO coefficient is  0.49648114D+02

 Leave Link  801 at Mon Mar  8 15:33:53 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    35.
 Will process     36 centers per pass.
 Leave Link 1101 at Mon Mar  8 15:33:54 2021, MaxMem=   805306368 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Mar  8 15:33:54 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    35.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=     805305984.
 G2DrvN: will do    36 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Mar  8 16:11:37 2021, MaxMem=   805306368 cpu:      9040.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=     805304956 using IRadAn=       1.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat= 108 IRICut=     270 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  108 NMatS0=    108 NMatT0=    0 NMatD0=  108 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   108 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.
    102 vectors produced by pass  0 Test12= 7.22D-14 1.00D-09 XBig12= 3.09D-01 7.05D-02.
 AX will form   102 AO Fock derivatives at one time.
    102 vectors produced by pass  1 Test12= 7.22D-14 1.00D-09 XBig12= 2.21D-02 3.16D-02.
    102 vectors produced by pass  2 Test12= 7.22D-14 1.00D-09 XBig12= 6.38D-04 7.09D-03.
    102 vectors produced by pass  3 Test12= 7.22D-14 1.00D-09 XBig12= 5.70D-06 2.81D-04.
    102 vectors produced by pass  4 Test12= 7.22D-14 1.00D-09 XBig12= 4.69D-08 1.94D-05.
    102 vectors produced by pass  5 Test12= 7.22D-14 1.00D-09 XBig12= 5.23D-10 1.53D-06.
     94 vectors produced by pass  6 Test12= 7.22D-14 1.00D-09 XBig12= 5.66D-12 1.29D-07.
     36 vectors produced by pass  7 Test12= 7.22D-14 1.00D-09 XBig12= 4.69D-14 1.58D-08.
      3 vectors produced by pass  8 Test12= 7.22D-14 1.00D-09 XBig12= 6.21D-16 1.22D-09.
      1 vectors produced by pass  9 Test12= 7.22D-14 1.00D-09 XBig12= 3.07D-16 1.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 6.66D-16
 Solved reduced A of dimension   746 with   108 vectors.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Mar  8 18:03:50 2021, MaxMem=   805306368 cpu:     26922.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.40677-102.76328 -39.77934 -34.87039 -34.83900
 Alpha  occ. eigenvalues --  -34.82854 -19.79463 -19.78110 -19.76232 -19.74348
 Alpha  occ. eigenvalues --  -19.73882 -19.73138 -14.96233 -14.85930 -10.80763
 Alpha  occ. eigenvalues --  -10.79707 -10.71110 -10.68744 -10.62109 -10.61153
 Alpha  occ. eigenvalues --   -9.84025  -7.49146  -7.48738  -7.48729  -4.80965
 Alpha  occ. eigenvalues --   -3.28380  -3.22139  -3.20158  -1.34559  -1.33615
 Alpha  occ. eigenvalues --   -1.25795  -1.24691  -1.22659  -1.21903  -1.17995
 Alpha  occ. eigenvalues --   -1.08836  -0.95103  -0.92042  -0.88661  -0.82628
 Alpha  occ. eigenvalues --   -0.82311  -0.78740  -0.78374  -0.73076  -0.71295
 Alpha  occ. eigenvalues --   -0.70813  -0.69224  -0.68394  -0.67656  -0.66713
 Alpha  occ. eigenvalues --   -0.66019  -0.63724  -0.62319  -0.61553  -0.60763
 Alpha  occ. eigenvalues --   -0.60075  -0.58908  -0.58583  -0.58184  -0.57525
 Alpha  occ. eigenvalues --   -0.56333  -0.54745  -0.53214  -0.52486  -0.51981
 Alpha  occ. eigenvalues --   -0.51604  -0.51392  -0.50649  -0.50360  -0.48799
 Alpha  occ. eigenvalues --   -0.47957  -0.47572  -0.47179  -0.46298  -0.45766
 Alpha  occ. eigenvalues --   -0.44145  -0.42676  -0.41265  -0.37846  -0.35651
 Alpha  occ. eigenvalues --   -0.35470
 Alpha virt. eigenvalues --   -0.02623  -0.01458  -0.00485   0.01033   0.01102
 Alpha virt. eigenvalues --    0.01535   0.02186   0.03201   0.03463   0.03731
 Alpha virt. eigenvalues --    0.04323   0.04785   0.05117   0.05555   0.05618
 Alpha virt. eigenvalues --    0.06796   0.06837   0.07245   0.07758   0.07804
 Alpha virt. eigenvalues --    0.08607   0.08789   0.09232   0.09556   0.09792
 Alpha virt. eigenvalues --    0.10334   0.10882   0.11198   0.11308   0.11879
 Alpha virt. eigenvalues --    0.11992   0.12641   0.12999   0.13368   0.13575
 Alpha virt. eigenvalues --    0.13950   0.14164   0.14391   0.14529   0.15165
 Alpha virt. eigenvalues --    0.15206   0.15579   0.15806   0.16032   0.16689
 Alpha virt. eigenvalues --    0.16820   0.17192   0.17337   0.17815   0.18070
 Alpha virt. eigenvalues --    0.18423   0.18473   0.19099   0.19582   0.19745
 Alpha virt. eigenvalues --    0.19933   0.20376   0.20643   0.21201   0.21373
 Alpha virt. eigenvalues --    0.21615   0.22179   0.22632   0.22958   0.23861
 Alpha virt. eigenvalues --    0.24392   0.24879   0.25084   0.25332   0.25558
 Alpha virt. eigenvalues --    0.26241   0.26334   0.26648   0.27121   0.27409
 Alpha virt. eigenvalues --    0.27516   0.28128   0.28427   0.29234   0.29471
 Alpha virt. eigenvalues --    0.30112   0.30474   0.31025   0.32173   0.32293
 Alpha virt. eigenvalues --    0.32569   0.32892   0.33343   0.33888   0.34055
 Alpha virt. eigenvalues --    0.34192   0.34600   0.35064   0.35664   0.36136
 Alpha virt. eigenvalues --    0.36490   0.37044   0.37896   0.38183   0.38539
 Alpha virt. eigenvalues --    0.39308   0.39605   0.40251   0.41089   0.41447
 Alpha virt. eigenvalues --    0.42272   0.43963   0.44565   0.44993   0.45367
 Alpha virt. eigenvalues --    0.45883   0.46426   0.46793   0.48422   0.48816
 Alpha virt. eigenvalues --    0.49483   0.50762   0.50928   0.51954   0.52522
 Alpha virt. eigenvalues --    0.53269   0.53763   0.54206   0.54563   0.56327
 Alpha virt. eigenvalues --    0.56632   0.57525   0.58213   0.58967   0.59938
 Alpha virt. eigenvalues --    0.60513   0.60978   0.61654   0.62641   0.63365
 Alpha virt. eigenvalues --    0.63800   0.64430   0.64607   0.65245   0.66794
 Alpha virt. eigenvalues --    0.67220   0.68682   0.69554   0.70014   0.71155
 Alpha virt. eigenvalues --    0.71480   0.72196   0.72727   0.73208   0.73899
 Alpha virt. eigenvalues --    0.74390   0.75198   0.76070   0.76125   0.77277
 Alpha virt. eigenvalues --    0.78507   0.79103   0.79336   0.80045   0.80244
 Alpha virt. eigenvalues --    0.82934   0.83398   0.85815   0.85978   0.87909
 Alpha virt. eigenvalues --    0.89973   0.91163   0.92459   0.94213   0.95446
 Alpha virt. eigenvalues --    0.96693   1.00321   1.00800   1.02852   1.03455
 Alpha virt. eigenvalues --    1.04446   1.05113   1.06108   1.08700   1.09146
 Alpha virt. eigenvalues --    1.09805   1.10908   1.13401   1.13785   1.14939
 Alpha virt. eigenvalues --    1.15831   1.16394   1.17892   1.18286   1.19641
 Alpha virt. eigenvalues --    1.20115   1.20405   1.21417   1.23352   1.24526
 Alpha virt. eigenvalues --    1.25640   1.26248   1.27655   1.28851   1.30893
 Alpha virt. eigenvalues --    1.30982   1.32807   1.33551   1.35145   1.36323
 Alpha virt. eigenvalues --    1.37744   1.38933   1.40164   1.40872   1.41790
 Alpha virt. eigenvalues --    1.43613   1.44959   1.47181   1.48511   1.49729
 Alpha virt. eigenvalues --    1.51896   1.52496   1.53476   1.53724   1.54993
 Alpha virt. eigenvalues --    1.55715   1.56511   1.58678   1.58916   1.59855
 Alpha virt. eigenvalues --    1.61208   1.62756   1.63534   1.64410   1.65625
 Alpha virt. eigenvalues --    1.65944   1.67137   1.68316   1.68550   1.69108
 Alpha virt. eigenvalues --    1.70036   1.71068   1.71728   1.72166   1.74113
 Alpha virt. eigenvalues --    1.75125   1.75748   1.77049   1.77424   1.78316
 Alpha virt. eigenvalues --    1.79218   1.81163   1.82320   1.83159   1.84091
 Alpha virt. eigenvalues --    1.84447   1.87759   1.87856   1.90125   1.91338
 Alpha virt. eigenvalues --    1.91492   1.92565   1.93373   1.96074   1.97133
 Alpha virt. eigenvalues --    1.98810   2.01048   2.01865   2.02893   2.03697
 Alpha virt. eigenvalues --    2.05063   2.06434   2.08185   2.08287   2.09316
 Alpha virt. eigenvalues --    2.11551   2.12748   2.14811   2.15204   2.17133
 Alpha virt. eigenvalues --    2.19019   2.19984   2.20633   2.21919   2.23226
 Alpha virt. eigenvalues --    2.25500   2.26234   2.27036   2.30195   2.31329
 Alpha virt. eigenvalues --    2.33038   2.34157   2.36517   2.37741   2.39638
 Alpha virt. eigenvalues --    2.42205   2.43779   2.46902   2.49249   2.50492
 Alpha virt. eigenvalues --    2.52270   2.53186   2.57281   2.58785   2.59657
 Alpha virt. eigenvalues --    2.60829   2.62064   2.64335   2.64775   2.65679
 Alpha virt. eigenvalues --    2.66624   2.67853   2.69315   2.69719   2.71027
 Alpha virt. eigenvalues --    2.71545   2.73016   2.74077   2.74637   2.75687
 Alpha virt. eigenvalues --    2.76858   2.77621   2.79068   2.79728   2.81218
 Alpha virt. eigenvalues --    2.82556   2.83992   2.84621   2.87432   2.89003
 Alpha virt. eigenvalues --    2.90628   2.93330   2.93734   2.95883   2.96333
 Alpha virt. eigenvalues --    2.97787   3.00837   3.02165   3.04155   3.06006
 Alpha virt. eigenvalues --    3.07043   3.08414   3.09697   3.11544   3.13859
 Alpha virt. eigenvalues --    3.15079   3.15942   3.17929   3.19978   3.21350
 Alpha virt. eigenvalues --    3.23688   3.25205   3.26927   3.28013   3.29442
 Alpha virt. eigenvalues --    3.33735   3.35154   3.36181   3.41389   3.41914
 Alpha virt. eigenvalues --    3.43942   3.44539   3.45818   3.47160   3.50238
 Alpha virt. eigenvalues --    3.51934   3.64212   3.66200   3.66478   3.67260
 Alpha virt. eigenvalues --    3.81366   3.82917   3.84511   3.93464   3.93899
 Alpha virt. eigenvalues --    3.94425   3.94883   3.95756   3.98179   3.98212
 Alpha virt. eigenvalues --    3.99488   4.00593   4.02765   4.03602   4.07099
 Alpha virt. eigenvalues --    4.08313   4.09190   4.10709   4.12120   4.13117
 Alpha virt. eigenvalues --    4.14615   4.20842   4.24367   4.32656   4.39382
 Alpha virt. eigenvalues --    4.42403   4.48088   4.81704   4.84352   4.86916
 Alpha virt. eigenvalues --    4.91897   4.98221   5.15629   5.17388   5.23108
 Alpha virt. eigenvalues --    5.25367   5.29342   5.31706   5.42167   5.45528
 Alpha virt. eigenvalues --    5.58166   5.59025   5.59519   5.64874   5.82244
 Alpha virt. eigenvalues --    5.85152   5.86759   6.04981   6.12758   6.14563
 Alpha virt. eigenvalues --    7.62086   7.62833   7.64087   7.72719   7.77392
 Alpha virt. eigenvalues --   10.06297  10.12942  10.18343  10.27205  24.17210
 Alpha virt. eigenvalues --   24.20810  24.24937  24.28169  24.36935  24.38094
 Alpha virt. eigenvalues --   26.31753  26.38966  26.90832  32.90972  36.02845
 Alpha virt. eigenvalues --   36.09812  43.71204  43.75531  43.82078  50.46429
 Alpha virt. eigenvalues --   50.48821  50.51887  50.55705  50.59736  50.61737
 Alpha virt. eigenvalues --  185.44698 217.11177 982.23597
  Beta  occ. eigenvalues -- -325.40669-102.76254 -39.75006 -34.82670 -34.81794
  Beta  occ. eigenvalues --  -34.81560 -19.79458 -19.78109 -19.76067 -19.74288
  Beta  occ. eigenvalues --  -19.73848 -19.73117 -14.96233 -14.85771 -10.80765
  Beta  occ. eigenvalues --  -10.79702 -10.71110 -10.68745 -10.62109 -10.61150
  Beta  occ. eigenvalues --   -9.83951  -7.48890  -7.48692  -7.48688  -4.74410
  Beta  occ. eigenvalues --   -3.16716  -3.16404  -3.15379  -1.34430  -1.33594
  Beta  occ. eigenvalues --   -1.25588  -1.24659  -1.22608  -1.21765  -1.17993
  Beta  occ. eigenvalues --   -1.08596  -0.95102  -0.91956  -0.87972  -0.82615
  Beta  occ. eigenvalues --   -0.82169  -0.78559  -0.78301  -0.73058  -0.71277
  Beta  occ. eigenvalues --   -0.70773  -0.68901  -0.67999  -0.66771  -0.66240
  Beta  occ. eigenvalues --   -0.64418  -0.63600  -0.61522  -0.60534  -0.59169
  Beta  occ. eigenvalues --   -0.58256  -0.57584  -0.56719  -0.56244  -0.54690
  Beta  occ. eigenvalues --   -0.53305  -0.53050  -0.52240  -0.51790  -0.51488
  Beta  occ. eigenvalues --   -0.50893  -0.50603  -0.50468  -0.48795  -0.47824
  Beta  occ. eigenvalues --   -0.47463  -0.46760  -0.46125  -0.45655  -0.44637
  Beta  occ. eigenvalues --   -0.42646  -0.40510  -0.40122  -0.35464  -0.35249
  Beta virt. eigenvalues --   -0.07614  -0.02407  -0.01402  -0.00464   0.01044
  Beta virt. eigenvalues --    0.01127   0.01552   0.02211   0.03224   0.03469
  Beta virt. eigenvalues --    0.03823   0.04328   0.04817   0.05119   0.05607
  Beta virt. eigenvalues --    0.05633   0.06825   0.06849   0.07250   0.07773
  Beta virt. eigenvalues --    0.07821   0.08624   0.08800   0.09329   0.09562
  Beta virt. eigenvalues --    0.09817   0.10347   0.10903   0.11248   0.11500
  Beta virt. eigenvalues --    0.11908   0.12040   0.12652   0.13005   0.13412
  Beta virt. eigenvalues --    0.13595   0.13959   0.14192   0.14396   0.14565
  Beta virt. eigenvalues --    0.15191   0.15220   0.15596   0.15886   0.16055
  Beta virt. eigenvalues --    0.16695   0.16881   0.17211   0.17371   0.17829
  Beta virt. eigenvalues --    0.18087   0.18444   0.18491   0.19126   0.19606
  Beta virt. eigenvalues --    0.19757   0.19971   0.20402   0.20681   0.21218
  Beta virt. eigenvalues --    0.21391   0.21647   0.22211   0.22672   0.23001
  Beta virt. eigenvalues --    0.23891   0.24429   0.24930   0.25130   0.25372
  Beta virt. eigenvalues --    0.25604   0.26270   0.26390   0.26717   0.27179
  Beta virt. eigenvalues --    0.27449   0.27537   0.28174   0.28475   0.29308
  Beta virt. eigenvalues --    0.29494   0.30137   0.30544   0.31057   0.32188
  Beta virt. eigenvalues --    0.32330   0.32584   0.32912   0.33379   0.33926
  Beta virt. eigenvalues --    0.34097   0.34214   0.34710   0.35088   0.35735
  Beta virt. eigenvalues --    0.36183   0.36536   0.37071   0.37921   0.38258
  Beta virt. eigenvalues --    0.38565   0.39353   0.39727   0.40280   0.41134
  Beta virt. eigenvalues --    0.41482   0.42298   0.44041   0.44614   0.45065
  Beta virt. eigenvalues --    0.45482   0.45961   0.46490   0.46855   0.48518
  Beta virt. eigenvalues --    0.48998   0.49524   0.50826   0.51017   0.52045
  Beta virt. eigenvalues --    0.52609   0.53411   0.53864   0.54258   0.54710
  Beta virt. eigenvalues --    0.56365   0.56682   0.57566   0.58276   0.59062
  Beta virt. eigenvalues --    0.59981   0.60564   0.60988   0.61674   0.62664
  Beta virt. eigenvalues --    0.63415   0.63829   0.64452   0.64629   0.65278
  Beta virt. eigenvalues --    0.66811   0.67244   0.68735   0.69566   0.70044
  Beta virt. eigenvalues --    0.71185   0.71491   0.72242   0.72749   0.73227
  Beta virt. eigenvalues --    0.73939   0.74419   0.75221   0.76086   0.76223
  Beta virt. eigenvalues --    0.77291   0.78530   0.79178   0.79359   0.80111
  Beta virt. eigenvalues --    0.80291   0.83005   0.83601   0.85985   0.86110
  Beta virt. eigenvalues --    0.88448   0.90068   0.91504   0.92666   0.94318
  Beta virt. eigenvalues --    0.95479   0.96946   1.00450   1.00906   1.02959
  Beta virt. eigenvalues --    1.03498   1.04612   1.05163   1.06231   1.08777
  Beta virt. eigenvalues --    1.09228   1.09912   1.11062   1.13611   1.13822
  Beta virt. eigenvalues --    1.15085   1.15970   1.16447   1.17948   1.18420
  Beta virt. eigenvalues --    1.19677   1.20197   1.20465   1.21472   1.23444
  Beta virt. eigenvalues --    1.24543   1.25733   1.26312   1.27723   1.28932
  Beta virt. eigenvalues --    1.30989   1.31074   1.32866   1.33637   1.35190
  Beta virt. eigenvalues --    1.36353   1.37818   1.39025   1.40236   1.40913
  Beta virt. eigenvalues --    1.41843   1.43757   1.45076   1.47206   1.48589
  Beta virt. eigenvalues --    1.49797   1.51931   1.52513   1.53529   1.53736
  Beta virt. eigenvalues --    1.55060   1.55767   1.56544   1.58772   1.58931
  Beta virt. eigenvalues --    1.59895   1.61303   1.62845   1.63660   1.64496
  Beta virt. eigenvalues --    1.65728   1.66049   1.67260   1.68380   1.68603
  Beta virt. eigenvalues --    1.69150   1.70083   1.71137   1.71819   1.72229
  Beta virt. eigenvalues --    1.74146   1.75185   1.75823   1.77252   1.77472
  Beta virt. eigenvalues --    1.78506   1.79444   1.81211   1.82362   1.83268
  Beta virt. eigenvalues --    1.84175   1.84562   1.87807   1.88144   1.90195
  Beta virt. eigenvalues --    1.91443   1.91977   1.92832   1.93420   1.96244
  Beta virt. eigenvalues --    1.97307   1.99018   2.01146   2.02451   2.03061
  Beta virt. eigenvalues --    2.04084   2.05161   2.06861   2.08379   2.08604
  Beta virt. eigenvalues --    2.09505   2.11727   2.13039   2.15205   2.16014
  Beta virt. eigenvalues --    2.17188   2.19146   2.20042   2.21174   2.22462
  Beta virt. eigenvalues --    2.23528   2.25823   2.26443   2.27220   2.30347
  Beta virt. eigenvalues --    2.31609   2.33281   2.34924   2.37007   2.38044
  Beta virt. eigenvalues --    2.39826   2.42336   2.43825   2.47241   2.49609
  Beta virt. eigenvalues --    2.50652   2.52486   2.53310   2.57296   2.58857
  Beta virt. eigenvalues --    2.59686   2.60886   2.62088   2.64544   2.64919
  Beta virt. eigenvalues --    2.65872   2.66695   2.67947   2.69357   2.69775
  Beta virt. eigenvalues --    2.71073   2.71572   2.73151   2.74277   2.74677
  Beta virt. eigenvalues --    2.75758   2.76926   2.77642   2.79106   2.79803
  Beta virt. eigenvalues --    2.81228   2.82621   2.84069   2.84667   2.87520
  Beta virt. eigenvalues --    2.89060   2.90639   2.93354   2.93807   2.95904
  Beta virt. eigenvalues --    2.96378   2.97823   3.00860   3.02222   3.04222
  Beta virt. eigenvalues --    3.06107   3.07126   3.09022   3.09786   3.11603
  Beta virt. eigenvalues --    3.13886   3.15105   3.15987   3.17947   3.20125
  Beta virt. eigenvalues --    3.21452   3.23704   3.25289   3.27043   3.28036
  Beta virt. eigenvalues --    3.29554   3.33763   3.35229   3.36251   3.41402
  Beta virt. eigenvalues --    3.41976   3.43998   3.44579   3.45928   3.47229
  Beta virt. eigenvalues --    3.50312   3.51999   3.64378   3.66242   3.66537
  Beta virt. eigenvalues --    3.67310   3.81689   3.83225   3.84838   3.93593
  Beta virt. eigenvalues --    3.93945   3.94432   3.95766   3.95817   3.98649
  Beta virt. eigenvalues --    3.98917   4.02249   4.02612   4.03889   4.04711
  Beta virt. eigenvalues --    4.07839   4.09073   4.10124   4.12062   4.12487
  Beta virt. eigenvalues --    4.13224   4.18141   4.22669   4.25017   4.33351
  Beta virt. eigenvalues --    4.39679   4.42697   4.48409   4.81706   4.84361
  Beta virt. eigenvalues --    4.87008   4.91900   4.98306   5.15634   5.17388
  Beta virt. eigenvalues --    5.23198   5.25465   5.29467   5.31783   5.42194
  Beta virt. eigenvalues --    5.45853   5.58177   5.59032   5.59533   5.64952
  Beta virt. eigenvalues --    5.82324   5.85192   5.86792   6.05002   6.12797
  Beta virt. eigenvalues --    6.14690   7.63584   7.64971   7.65658   7.79458
  Beta virt. eigenvalues --    7.83697  10.06410  10.17661  10.20001  10.29820
  Beta virt. eigenvalues --   24.17210  24.20809  24.24936  24.28174  24.36935
  Beta virt. eigenvalues --   24.38097  26.31791  26.39003  26.91012  32.93826
  Beta virt. eigenvalues --   36.02845  36.09947  43.74842  43.76787  43.84085
  Beta virt. eigenvalues --   50.46460  50.48831  50.51931  50.55721  50.59830
  Beta virt. eigenvalues --   50.61776 185.45706 217.11232 982.23789
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.047149  -0.460315   0.396733   0.427541   0.287052  -0.019697
     2  C   -0.460315   9.113842  -0.023827  -0.148337   0.138370   0.506591
     3  H    0.396733  -0.023827   0.504389  -0.031495  -0.038132  -0.008039
     4  H    0.427541  -0.148337  -0.031495   0.515096  -0.023101  -0.010432
     5  H    0.287052   0.138370  -0.038132  -0.023101   0.488221   0.003869
     6  H   -0.019697   0.506591  -0.008039  -0.010432   0.003869   0.372638
     7  C    0.000563  -0.005274  -0.000030  -0.000008   0.000031  -0.000066
     8  C    0.003467  -0.028517   0.000463   0.000114  -0.000124  -0.005245
     9  H    0.000005   0.000191   0.000002  -0.000001   0.000002  -0.000011
    10  H    0.000015   0.000270   0.000000   0.000000   0.000001   0.000005
    11  H    0.000016  -0.000110  -0.000009  -0.000002   0.000006   0.000029
    12  H   -0.000415   0.001152   0.000024   0.000008   0.000022   0.000024
    13  Cu   0.004227  -0.075463  -0.002686   0.004133   0.000535   0.009366
    14  Cl   0.012034   0.017795   0.000828  -0.000244  -0.000398  -0.005447
    15  O    0.004596   0.030452   0.000487  -0.000212   0.000109  -0.004901
    16  O    0.001180   0.008145   0.000142  -0.000143  -0.000238   0.000391
    17  H    0.000815   0.001023   0.000070  -0.000068  -0.000040   0.000078
    18  H   -0.006372   0.010453  -0.000111  -0.000122   0.000740   0.000074
    19  H   -0.011248   0.025465   0.000563  -0.000658   0.000922  -0.001462
    20  H    0.006392   0.024692   0.000406  -0.000124  -0.001089   0.002336
    21  N   -0.149987  -0.775864  -0.021694   0.039119  -0.004355  -0.050680
    22  C   -0.034796  -1.816949  -0.004419   0.053924  -0.068233  -0.109587
    23  O    0.044971  -0.111032  -0.001858  -0.003128   0.004932  -0.001266
    24  O   -0.006036   0.036349   0.000598  -0.000994  -0.000034  -0.007523
    25  H    0.011416  -0.036490   0.003085   0.007275  -0.005094  -0.002304
    26  H    0.008677   0.044737  -0.008070   0.001458   0.006881   0.002179
    27  H    0.020352   0.054167   0.001443  -0.003691  -0.009606   0.005225
    28  H    0.022903  -0.468469   0.015592  -0.004036  -0.006899  -0.028105
    29  C   -0.006173   0.101525  -0.002145   0.000125   0.001394   0.006020
    30  N   -0.000956  -0.001374  -0.000163  -0.000012   0.000030   0.000823
    31  O   -0.007502   0.021712  -0.000154   0.000131   0.000336   0.001675
    32  O    0.000079   0.000961  -0.000009   0.000009   0.000083  -0.000095
    33  H   -0.000274   0.000940   0.000017   0.000000   0.000019  -0.000052
    34  H    0.000004  -0.004233   0.000005  -0.000006  -0.000005  -0.000303
    35  H   -0.000149  -0.000291  -0.000006   0.000010   0.000009   0.000001
               7          8          9         10         11         12
     1  C    0.000563   0.003467   0.000005   0.000015   0.000016  -0.000415
     2  C   -0.005274  -0.028517   0.000191   0.000270  -0.000110   0.001152
     3  H   -0.000030   0.000463   0.000002   0.000000  -0.000009   0.000024
     4  H   -0.000008   0.000114  -0.000001   0.000000  -0.000002   0.000008
     5  H    0.000031  -0.000124   0.000002   0.000001   0.000006   0.000022
     6  H   -0.000066  -0.005245  -0.000011   0.000005   0.000029   0.000024
     7  C    6.200028  -0.920453   0.273908   0.399372   0.467969  -0.050150
     8  C   -0.920453   9.488756   0.160558  -0.027486  -0.162176   0.537555
     9  H    0.273908   0.160558   0.477809  -0.021055  -0.031971   0.000984
    10  H    0.399372  -0.027486  -0.021055   0.477952  -0.033529   0.000665
    11  H    0.467969  -0.162176  -0.031971  -0.033529   0.561473  -0.021744
    12  H   -0.050150   0.537555   0.000984   0.000665  -0.021744   0.400256
    13  Cu   0.097363  -0.699573  -0.005569   0.001687   0.004561  -0.008726
    14  Cl  -0.002715   0.055995   0.001974  -0.001223   0.000189  -0.007697
    15  O   -0.004219   0.022748   0.000598   0.000002  -0.000129  -0.004767
    16  O   -0.002023   0.060619  -0.001962   0.000150   0.000177   0.000660
    17  H    0.001358  -0.007882   0.000810   0.000143  -0.000071  -0.000213
    18  H   -0.004958   0.016005   0.000123   0.000030  -0.000254  -0.000026
    19  H   -0.001003   0.022159   0.000275   0.000017  -0.000459   0.003540
    20  H   -0.009215   0.025185   0.000547   0.000980  -0.000624  -0.013939
    21  N    0.003570   0.018837  -0.000100   0.000055  -0.000393  -0.001698
    22  C    0.000960   0.030251   0.000483  -0.000083  -0.000156  -0.000710
    23  O    0.000554   0.015732   0.000054   0.000124  -0.000112   0.000185
    24  O    0.000017  -0.000106  -0.000003   0.000002   0.000001   0.000005
    25  H   -0.000032   0.000510   0.000007   0.000001  -0.000001   0.000020
    26  H    0.001043  -0.003553   0.000055   0.000031  -0.000031  -0.000307
    27  H    0.000786  -0.018758  -0.000042  -0.000085   0.000068  -0.000962
    28  H    0.002186   0.043756  -0.001268  -0.000426   0.000848   0.006161
    29  C    0.203523  -1.935267  -0.070827   0.002753   0.022269  -0.101033
    30  N    0.077060  -0.457320  -0.012549  -0.015500   0.034592  -0.063218
    31  O   -0.040450   0.171143   0.000427  -0.001889   0.000771   0.006627
    32  O   -0.035242   0.081497  -0.004248   0.002556  -0.005837  -0.003386
    33  H    0.026595  -0.118896  -0.001091   0.002993   0.010542  -0.005964
    34  H   -0.007405   0.041515   0.005484  -0.003026  -0.000416   0.001687
    35  H    0.000517  -0.015344  -0.000492  -0.000073  -0.002784   0.003142
              13         14         15         16         17         18
     1  C    0.004227   0.012034   0.004596   0.001180   0.000815  -0.006372
     2  C   -0.075463   0.017795   0.030452   0.008145   0.001023   0.010453
     3  H   -0.002686   0.000828   0.000487   0.000142   0.000070  -0.000111
     4  H    0.004133  -0.000244  -0.000212  -0.000143  -0.000068  -0.000122
     5  H    0.000535  -0.000398   0.000109  -0.000238  -0.000040   0.000740
     6  H    0.009366  -0.005447  -0.004901   0.000391   0.000078   0.000074
     7  C    0.097363  -0.002715  -0.004219  -0.002023   0.001358  -0.004958
     8  C   -0.699573   0.055995   0.022748   0.060619  -0.007882   0.016005
     9  H   -0.005569   0.001974   0.000598  -0.001962   0.000810   0.000123
    10  H    0.001687  -0.001223   0.000002   0.000150   0.000143   0.000030
    11  H    0.004561   0.000189  -0.000129   0.000177  -0.000071  -0.000254
    12  H   -0.008726  -0.007697  -0.004767   0.000660  -0.000213  -0.000026
    13  Cu  30.409097  -0.671971  -0.006421   0.059489   0.006893  -0.008159
    14  Cl  -0.671971  18.379752   0.016154  -0.019698   0.017368  -0.020895
    15  O   -0.006421   0.016154   7.569297   0.004285   0.000946  -0.001170
    16  O    0.059489  -0.019698   0.004285   7.660598   0.310931   0.340219
    17  H    0.006893   0.017368   0.000946   0.310931   0.384480  -0.032677
    18  H   -0.008159  -0.020895  -0.001170   0.340219  -0.032677   0.356402
    19  H   -0.016737   0.016006   0.326155   0.000842  -0.000019   0.000207
    20  H   -0.042702   0.017063   0.353580   0.003162  -0.000358   0.001015
    21  N    0.003565  -0.003572   0.004050  -0.007006  -0.000413   0.005083
    22  C   -0.238206   0.072566  -0.005887   0.006055   0.003292  -0.014087
    23  O    0.073428  -0.035517  -0.009971  -0.018763   0.000702  -0.000599
    24  O   -0.010129  -0.006557  -0.000420  -0.000707   0.000131  -0.000358
    25  H   -0.006797   0.001751   0.000466   0.000524   0.000182  -0.000002
    26  H    0.005584  -0.000331  -0.002448  -0.000327   0.000045   0.000165
    27  H   -0.006709   0.000271   0.000338   0.001110   0.000141  -0.000722
    28  H    0.131747   0.005437  -0.004773  -0.002505   0.001965  -0.006976
    29  C   -0.232235  -0.145412   0.038555   0.026299  -0.002433   0.000853
    30  N    0.126909  -0.108639  -0.025085  -0.052191   0.007719   0.007309
    31  O    0.000357  -0.027657  -0.031278  -0.009693  -0.006958   0.007168
    32  O   -0.052710   0.001917   0.003784  -0.000984   0.000474  -0.001996
    33  H    0.018419  -0.000493   0.001545   0.000319  -0.000138  -0.000096
    34  H   -0.040081   0.046411   0.005473   0.001261   0.001570  -0.000335
    35  H   -0.013605   0.026380   0.002901   0.001666  -0.000628   0.000390
              19         20         21         22         23         24
     1  C   -0.011248   0.006392  -0.149987  -0.034796   0.044971  -0.006036
     2  C    0.025465   0.024692  -0.775864  -1.816949  -0.111032   0.036349
     3  H    0.000563   0.000406  -0.021694  -0.004419  -0.001858   0.000598
     4  H   -0.000658  -0.000124   0.039119   0.053924  -0.003128  -0.000994
     5  H    0.000922  -0.001089  -0.004355  -0.068233   0.004932  -0.000034
     6  H   -0.001462   0.002336  -0.050680  -0.109587  -0.001266  -0.007523
     7  C   -0.001003  -0.009215   0.003570   0.000960   0.000554   0.000017
     8  C    0.022159   0.025185   0.018837   0.030251   0.015732  -0.000106
     9  H    0.000275   0.000547  -0.000100   0.000483   0.000054  -0.000003
    10  H    0.000017   0.000980   0.000055  -0.000083   0.000124   0.000002
    11  H   -0.000459  -0.000624  -0.000393  -0.000156  -0.000112   0.000001
    12  H    0.003540  -0.013939  -0.001698  -0.000710   0.000185   0.000005
    13  Cu  -0.016737  -0.042702   0.003565  -0.238206   0.073428  -0.010129
    14  Cl   0.016006   0.017063  -0.003572   0.072566  -0.035517  -0.006557
    15  O    0.326155   0.353580   0.004050  -0.005887  -0.009971  -0.000420
    16  O    0.000842   0.003162  -0.007006   0.006055  -0.018763  -0.000707
    17  H   -0.000019  -0.000358  -0.000413   0.003292   0.000702   0.000131
    18  H    0.000207   0.001015   0.005083  -0.014087  -0.000599  -0.000358
    19  H    0.364524  -0.027064  -0.025649   0.002885  -0.000455   0.000226
    20  H   -0.027064   0.427237   0.003128  -0.005053   0.000343  -0.000491
    21  N   -0.025649   0.003128   7.216975   0.311579  -0.016648  -0.011020
    22  C    0.002885  -0.005053   0.311579   6.956676   0.228246   0.237872
    23  O   -0.000455   0.000343  -0.016648   0.228246   8.157749  -0.087395
    24  O    0.000226  -0.000491  -0.011020   0.237872  -0.087395   7.746820
    25  H    0.000582   0.000114  -0.005565   0.052199   0.010076   0.209351
    26  H   -0.003929  -0.004090   0.328997  -0.038703   0.005796   0.001638
    27  H   -0.000342   0.004780   0.265469   0.009346  -0.010609  -0.003636
    28  H    0.040613  -0.030634   0.035055   0.232342   0.056330   0.004116
    29  C   -0.010607  -0.001502  -0.026467  -0.015622   0.015359  -0.000058
    30  N   -0.005044  -0.025610   0.002001  -0.005794   0.013961   0.000107
    31  O   -0.008380   0.062783   0.035047  -0.010582  -0.032608  -0.001519
    32  O    0.001764  -0.005299   0.004148   0.001791  -0.002922  -0.000043
    33  H    0.000342  -0.000399   0.001934   0.000526   0.000023  -0.000011
    34  H    0.001675  -0.005190  -0.000448   0.005779   0.001499   0.000008
    35  H   -0.000352   0.001235   0.001506  -0.000637  -0.000323  -0.000048
              25         26         27         28         29         30
     1  C    0.011416   0.008677   0.020352   0.022903  -0.006173  -0.000956
     2  C   -0.036490   0.044737   0.054167  -0.468469   0.101525  -0.001374
     3  H    0.003085  -0.008070   0.001443   0.015592  -0.002145  -0.000163
     4  H    0.007275   0.001458  -0.003691  -0.004036   0.000125  -0.000012
     5  H   -0.005094   0.006881  -0.009606  -0.006899   0.001394   0.000030
     6  H   -0.002304   0.002179   0.005225  -0.028105   0.006020   0.000823
     7  C   -0.000032   0.001043   0.000786   0.002186   0.203523   0.077060
     8  C    0.000510  -0.003553  -0.018758   0.043756  -1.935267  -0.457320
     9  H    0.000007   0.000055  -0.000042  -0.001268  -0.070827  -0.012549
    10  H    0.000001   0.000031  -0.000085  -0.000426   0.002753  -0.015500
    11  H   -0.000001  -0.000031   0.000068   0.000848   0.022269   0.034592
    12  H    0.000020  -0.000307  -0.000962   0.006161  -0.101033  -0.063218
    13  Cu  -0.006797   0.005584  -0.006709   0.131747  -0.232235   0.126909
    14  Cl   0.001751  -0.000331   0.000271   0.005437  -0.145412  -0.108639
    15  O    0.000466  -0.002448   0.000338  -0.004773   0.038555  -0.025085
    16  O    0.000524  -0.000327   0.001110  -0.002505   0.026299  -0.052191
    17  H    0.000182   0.000045   0.000141   0.001965  -0.002433   0.007719
    18  H   -0.000002   0.000165  -0.000722  -0.006976   0.000853   0.007309
    19  H    0.000582  -0.003929  -0.000342   0.040613  -0.010607  -0.005044
    20  H    0.000114  -0.004090   0.004780  -0.030634  -0.001502  -0.025610
    21  N   -0.005565   0.328997   0.265469   0.035055  -0.026467   0.002001
    22  C    0.052199  -0.038703   0.009346   0.232342  -0.015622  -0.005794
    23  O    0.010076   0.005796  -0.010609   0.056330   0.015359   0.013961
    24  O    0.209351   0.001638  -0.003636   0.004116  -0.000058   0.000107
    25  H    0.435601  -0.002365   0.001697   0.006353  -0.000076  -0.000082
    26  H   -0.002365   0.312066  -0.022740  -0.053933   0.014948   0.001007
    27  H    0.001697  -0.022740   0.323342  -0.012557   0.012917   0.002218
    28  H    0.006353  -0.053933  -0.012557   1.085684  -0.213260  -0.015243
    29  C   -0.000076   0.014948   0.012917  -0.213260   7.318026   0.169615
    30  N   -0.000082   0.001007   0.002218  -0.015243   0.169615   6.867199
    31  O   -0.000318  -0.003335  -0.008565  -0.015929  -0.023113  -0.053644
    32  O   -0.000001   0.001965  -0.000332  -0.023074   0.312171  -0.003605
    33  H    0.000003   0.000427   0.000241  -0.004135   0.088234   0.002893
    34  H    0.000045  -0.000162  -0.000110   0.008152  -0.047291   0.320672
    35  H   -0.000032   0.000202   0.000232  -0.002320   0.014118   0.330323
              31         32         33         34         35
     1  C   -0.007502   0.000079  -0.000274   0.000004  -0.000149
     2  C    0.021712   0.000961   0.000940  -0.004233  -0.000291
     3  H   -0.000154  -0.000009   0.000017   0.000005  -0.000006
     4  H    0.000131   0.000009   0.000000  -0.000006   0.000010
     5  H    0.000336   0.000083   0.000019  -0.000005   0.000009
     6  H    0.001675  -0.000095  -0.000052  -0.000303   0.000001
     7  C   -0.040450  -0.035242   0.026595  -0.007405   0.000517
     8  C    0.171143   0.081497  -0.118896   0.041515  -0.015344
     9  H    0.000427  -0.004248  -0.001091   0.005484  -0.000492
    10  H   -0.001889   0.002556   0.002993  -0.003026  -0.000073
    11  H    0.000771  -0.005837   0.010542  -0.000416  -0.002784
    12  H    0.006627  -0.003386  -0.005964   0.001687   0.003142
    13  Cu   0.000357  -0.052710   0.018419  -0.040081  -0.013605
    14  Cl  -0.027657   0.001917  -0.000493   0.046411   0.026380
    15  O   -0.031278   0.003784   0.001545   0.005473   0.002901
    16  O   -0.009693  -0.000984   0.000319   0.001261   0.001666
    17  H   -0.006958   0.000474  -0.000138   0.001570  -0.000628
    18  H    0.007168  -0.001996  -0.000096  -0.000335   0.000390
    19  H   -0.008380   0.001764   0.000342   0.001675  -0.000352
    20  H    0.062783  -0.005299  -0.000399  -0.005190   0.001235
    21  N    0.035047   0.004148   0.001934  -0.000448   0.001506
    22  C   -0.010582   0.001791   0.000526   0.005779  -0.000637
    23  O   -0.032608  -0.002922   0.000023   0.001499  -0.000323
    24  O   -0.001519  -0.000043  -0.000011   0.000008  -0.000048
    25  H   -0.000318  -0.000001   0.000003   0.000045  -0.000032
    26  H   -0.003335   0.001965   0.000427  -0.000162   0.000202
    27  H   -0.008565  -0.000332   0.000241  -0.000110   0.000232
    28  H   -0.015929  -0.023074  -0.004135   0.008152  -0.002320
    29  C   -0.023113   0.312171   0.088234  -0.047291   0.014118
    30  N   -0.053644  -0.003605   0.002893   0.320672   0.330323
    31  O    8.306600  -0.056627  -0.010195   0.005759   0.002799
    32  O   -0.056627   7.644498   0.219237   0.001067  -0.001248
    33  H   -0.010195   0.219237   0.432810  -0.000521   0.001241
    34  H    0.005759   0.001067  -0.000521   0.355538  -0.011172
    35  H    0.002799  -0.001248   0.001241  -0.011172   0.364180
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.000338  -0.000678   0.000283  -0.000044   0.000150  -0.000170
     2  C   -0.000678   0.000429  -0.000662   0.000344   0.000290   0.000304
     3  H    0.000283  -0.000662  -0.000118   0.000037   0.000095   0.000022
     4  H   -0.000044   0.000344   0.000037  -0.000055  -0.000047   0.000003
     5  H    0.000150   0.000290   0.000095  -0.000047   0.000035  -0.000023
     6  H   -0.000170   0.000304   0.000022   0.000003  -0.000023  -0.000009
     7  C   -0.000017  -0.000075  -0.000003   0.000001  -0.000003   0.000003
     8  C    0.000140   0.000072   0.000021  -0.000010   0.000015  -0.000033
     9  H    0.000003   0.000003   0.000000   0.000000   0.000001   0.000000
    10  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  H    0.000000  -0.000009   0.000000   0.000000   0.000000  -0.000001
    12  H   -0.000001   0.000026   0.000004  -0.000001  -0.000002   0.000002
    13  Cu   0.000245   0.000862   0.000070  -0.000037  -0.000013  -0.000061
    14  Cl   0.000447   0.001706   0.000014  -0.000024   0.000064  -0.000116
    15  O   -0.000130  -0.000251  -0.000037   0.000013  -0.000001   0.000091
    16  O   -0.000060  -0.000061  -0.000006   0.000006  -0.000007   0.000018
    17  H    0.000000  -0.000070  -0.000002   0.000002   0.000005  -0.000001
    18  H    0.000065   0.000118   0.000012  -0.000008   0.000004  -0.000013
    19  H    0.000031   0.000184  -0.000019   0.000005   0.000009   0.000041
    20  H    0.000136  -0.000058  -0.000005  -0.000001   0.000027  -0.000051
    21  N    0.000475  -0.001323  -0.000137   0.000018   0.000123   0.000101
    22  C   -0.000627   0.000797   0.000260  -0.000229  -0.000555   0.000016
    23  O   -0.000490   0.000045  -0.000015   0.000027  -0.000037   0.000104
    24  O   -0.000040  -0.000917  -0.000039   0.000039   0.000019  -0.000021
    25  H    0.000049  -0.000187  -0.000020   0.000020   0.000017  -0.000002
    26  H    0.000064  -0.000049   0.000002  -0.000011   0.000027   0.000013
    27  H    0.000052  -0.000208  -0.000039   0.000007   0.000053   0.000017
    28  H    0.000313  -0.000149   0.000301  -0.000074  -0.000141  -0.000295
    29  C   -0.000505   0.000302  -0.000040   0.000021  -0.000079   0.000104
    30  N   -0.000044  -0.000335  -0.000004   0.000004  -0.000008  -0.000002
    31  O    0.000153   0.000329   0.000036  -0.000021  -0.000003  -0.000024
    32  O    0.000013   0.000053   0.000002  -0.000002   0.000008   0.000002
    33  H   -0.000011   0.000042  -0.000002   0.000000  -0.000001   0.000005
    34  H    0.000000   0.000023  -0.000001   0.000000   0.000001   0.000003
    35  H    0.000010   0.000048   0.000001  -0.000001   0.000002  -0.000001
               7          8          9         10         11         12
     1  C   -0.000017   0.000140   0.000003   0.000000   0.000000  -0.000001
     2  C   -0.000075   0.000072   0.000003   0.000000  -0.000009   0.000026
     3  H   -0.000003   0.000021   0.000000   0.000000   0.000000   0.000004
     4  H    0.000001  -0.000010   0.000000   0.000000   0.000000  -0.000001
     5  H   -0.000003   0.000015   0.000001   0.000000   0.000000  -0.000002
     6  H    0.000003  -0.000033   0.000000   0.000000  -0.000001   0.000002
     7  C    0.002735  -0.000199  -0.001009   0.000465  -0.000914   0.001033
     8  C   -0.000199  -0.003640   0.001207  -0.000522   0.000581  -0.002135
     9  H   -0.001009   0.001207   0.000038  -0.000089   0.000229  -0.000086
    10  H    0.000465  -0.000522  -0.000089   0.000140  -0.000137   0.000024
    11  H   -0.000914   0.000581   0.000229  -0.000137   0.001108   0.000034
    12  H    0.001033  -0.002135  -0.000086   0.000024   0.000034  -0.000625
    13  Cu   0.001084  -0.004827  -0.000362   0.000044   0.000040  -0.000296
    14  Cl  -0.002431   0.012517   0.000362  -0.000099   0.000060  -0.000432
    15  O    0.000066  -0.000770  -0.000024   0.000021  -0.000016   0.000382
    16  O    0.000218  -0.001996  -0.000067   0.000022  -0.000028   0.000125
    17  H   -0.000136   0.000601   0.000022  -0.000001  -0.000002   0.000032
    18  H   -0.000047   0.000120   0.000038  -0.000008   0.000012  -0.000054
    19  H   -0.000090   0.000196  -0.000004   0.000002  -0.000002   0.000042
    20  H   -0.000697   0.002297   0.000099  -0.000034   0.000059  -0.000076
    21  N   -0.000038   0.000235   0.000008   0.000001   0.000002   0.000080
    22  C   -0.000037   0.000300  -0.000010   0.000001   0.000006   0.000050
    23  O    0.000181  -0.000987  -0.000034   0.000007  -0.000011   0.000136
    24  O    0.000003  -0.000031  -0.000001   0.000000   0.000000   0.000000
    25  H   -0.000002   0.000010   0.000000   0.000000   0.000000   0.000001
    26  H   -0.000030   0.000082   0.000003  -0.000001   0.000003  -0.000009
    27  H   -0.000036   0.000147   0.000004   0.000000   0.000004   0.000008
    28  H    0.000388  -0.000664  -0.000011  -0.000007   0.000008  -0.000278
    29  C    0.000901   0.000855  -0.000407   0.000207  -0.000170   0.001374
    30  N    0.001826  -0.007663  -0.000315   0.000199  -0.000402   0.001560
    31  O   -0.000428   0.000648   0.000335  -0.000120   0.000229  -0.001267
    32  O   -0.000390  -0.000211   0.000110  -0.000040   0.000231  -0.000326
    33  H    0.000185   0.000366  -0.000196   0.000037  -0.000340   0.000105
    34  H   -0.000941   0.003008   0.000032   0.000003  -0.000021   0.000230
    35  H   -0.001444   0.002877   0.000245  -0.000134   0.000158  -0.000221
              13         14         15         16         17         18
     1  C    0.000245   0.000447  -0.000130  -0.000060   0.000000   0.000065
     2  C    0.000862   0.001706  -0.000251  -0.000061  -0.000070   0.000118
     3  H    0.000070   0.000014  -0.000037  -0.000006  -0.000002   0.000012
     4  H   -0.000037  -0.000024   0.000013   0.000006   0.000002  -0.000008
     5  H   -0.000013   0.000064  -0.000001  -0.000007   0.000005   0.000004
     6  H   -0.000061  -0.000116   0.000091   0.000018  -0.000001  -0.000013
     7  C    0.001084  -0.002431   0.000066   0.000218  -0.000136  -0.000047
     8  C   -0.004827   0.012517  -0.000770  -0.001996   0.000601   0.000120
     9  H   -0.000362   0.000362  -0.000024  -0.000067   0.000022   0.000038
    10  H    0.000044  -0.000099   0.000021   0.000022  -0.000001  -0.000008
    11  H    0.000040   0.000060  -0.000016  -0.000028  -0.000002   0.000012
    12  H   -0.000296  -0.000432   0.000382   0.000125   0.000032  -0.000054
    13  Cu   0.879164  -0.047830   0.002415  -0.001377  -0.000254  -0.000411
    14  Cl  -0.047830   0.172359  -0.004907  -0.009251   0.000840   0.001517
    15  O    0.002415  -0.004907   0.004727  -0.000025  -0.000081   0.000075
    16  O   -0.001377  -0.009251  -0.000025   0.020648  -0.000200  -0.000375
    17  H   -0.000254   0.000840  -0.000081  -0.000200  -0.000995   0.000224
    18  H   -0.000411   0.001517   0.000075  -0.000375   0.000224  -0.000422
    19  H   -0.000191  -0.000129  -0.000019  -0.000015  -0.000009   0.000022
    20  H   -0.000022   0.003762  -0.000898  -0.000427   0.000000   0.000098
    21  N    0.001161   0.000215  -0.000293  -0.000094  -0.000012   0.000080
    22  C    0.001112  -0.001819  -0.000420  -0.000533  -0.000138   0.000268
    23  O   -0.001736  -0.010700   0.000589   0.002071  -0.000298  -0.000441
    24  O   -0.000119  -0.000343   0.000031   0.000061  -0.000006  -0.000046
    25  H    0.000067   0.000026  -0.000019  -0.000014  -0.000004   0.000013
    26  H    0.000022   0.000132   0.000006  -0.000016   0.000000   0.000016
    27  H    0.000169   0.000124  -0.000049  -0.000051  -0.000005   0.000032
    28  H   -0.002852  -0.000046   0.000525   0.000247   0.000102  -0.000195
    29  C    0.004611  -0.011648   0.001279   0.002769  -0.000412  -0.000531
    30  N   -0.006987  -0.019803   0.002563   0.004149  -0.000512  -0.000392
    31  O   -0.016397   0.008292  -0.000096  -0.003608   0.000538   0.000140
    32  O    0.000456   0.000130  -0.000030  -0.000040   0.000025   0.000044
    33  H   -0.000184  -0.000151   0.000013   0.000073  -0.000007  -0.000007
    34  H   -0.000793   0.001212  -0.000491  -0.000148  -0.000031   0.000068
    35  H   -0.002244   0.003621  -0.000203  -0.000494   0.000118   0.000118
              19         20         21         22         23         24
     1  C    0.000031   0.000136   0.000475  -0.000627  -0.000490  -0.000040
     2  C    0.000184  -0.000058  -0.001323   0.000797   0.000045  -0.000917
     3  H   -0.000019  -0.000005  -0.000137   0.000260  -0.000015  -0.000039
     4  H    0.000005  -0.000001   0.000018  -0.000229   0.000027   0.000039
     5  H    0.000009   0.000027   0.000123  -0.000555  -0.000037   0.000019
     6  H    0.000041  -0.000051   0.000101   0.000016   0.000104  -0.000021
     7  C   -0.000090  -0.000697  -0.000038  -0.000037   0.000181   0.000003
     8  C    0.000196   0.002297   0.000235   0.000300  -0.000987  -0.000031
     9  H   -0.000004   0.000099   0.000008  -0.000010  -0.000034  -0.000001
    10  H    0.000002  -0.000034   0.000001   0.000001   0.000007   0.000000
    11  H   -0.000002   0.000059   0.000002   0.000006  -0.000011   0.000000
    12  H    0.000042  -0.000076   0.000080   0.000050   0.000136   0.000000
    13  Cu  -0.000191  -0.000022   0.001161   0.001112  -0.001736  -0.000119
    14  Cl  -0.000129   0.003762   0.000215  -0.001819  -0.010700  -0.000343
    15  O   -0.000019  -0.000898  -0.000293  -0.000420   0.000589   0.000031
    16  O   -0.000015  -0.000427  -0.000094  -0.000533   0.002071   0.000061
    17  H   -0.000009   0.000000  -0.000012  -0.000138  -0.000298  -0.000006
    18  H    0.000022   0.000098   0.000080   0.000268  -0.000441  -0.000046
    19  H   -0.000306   0.000066  -0.000203  -0.000409  -0.000015  -0.000004
    20  H    0.000066   0.000477  -0.000064  -0.000045  -0.001203  -0.000023
    21  N   -0.000203  -0.000064  -0.001094   0.001077  -0.001623  -0.000008
    22  C   -0.000409  -0.000045   0.001077   0.001729  -0.002845   0.000956
    23  O   -0.000015  -0.001203  -0.001623  -0.002845   0.015682   0.000329
    24  O   -0.000004  -0.000023  -0.000008   0.000956   0.000329   0.000220
    25  H   -0.000009   0.000003   0.000014   0.000058  -0.000037   0.000065
    26  H   -0.000018   0.000144   0.000315  -0.000075  -0.000129  -0.000013
    27  H   -0.000030   0.000018   0.000042  -0.000006  -0.000188  -0.000036
    28  H    0.000389   0.000249   0.001017  -0.000190   0.001684   0.000112
    29  C    0.000028  -0.002763  -0.001062   0.000150   0.003129   0.000082
    30  N   -0.000005  -0.002843  -0.000123   0.000166   0.000846   0.000009
    31  O    0.000049   0.002231   0.001264   0.001156  -0.003158  -0.000056
    32  O   -0.000016   0.000385   0.000036  -0.000104  -0.000030   0.000000
    33  H   -0.000005  -0.000118  -0.000048  -0.000030   0.000054   0.000001
    34  H   -0.000057   0.000171  -0.000044  -0.000127  -0.000094   0.000002
    35  H    0.000001   0.000358   0.000002  -0.000041  -0.000217  -0.000003
              25         26         27         28         29         30
     1  C    0.000049   0.000064   0.000052   0.000313  -0.000505  -0.000044
     2  C   -0.000187  -0.000049  -0.000208  -0.000149   0.000302  -0.000335
     3  H   -0.000020   0.000002  -0.000039   0.000301  -0.000040  -0.000004
     4  H    0.000020  -0.000011   0.000007  -0.000074   0.000021   0.000004
     5  H    0.000017   0.000027   0.000053  -0.000141  -0.000079  -0.000008
     6  H   -0.000002   0.000013   0.000017  -0.000295   0.000104  -0.000002
     7  C   -0.000002  -0.000030  -0.000036   0.000388   0.000901   0.001826
     8  C    0.000010   0.000082   0.000147  -0.000664   0.000855  -0.007663
     9  H    0.000000   0.000003   0.000004  -0.000011  -0.000407  -0.000315
    10  H    0.000000  -0.000001   0.000000  -0.000007   0.000207   0.000199
    11  H    0.000000   0.000003   0.000004   0.000008  -0.000170  -0.000402
    12  H    0.000001  -0.000009   0.000008  -0.000278   0.001374   0.001560
    13  Cu   0.000067   0.000022   0.000169  -0.002852   0.004611  -0.006987
    14  Cl   0.000026   0.000132   0.000124  -0.000046  -0.011648  -0.019803
    15  O   -0.000019   0.000006  -0.000049   0.000525   0.001279   0.002563
    16  O   -0.000014  -0.000016  -0.000051   0.000247   0.002769   0.004149
    17  H   -0.000004   0.000000  -0.000005   0.000102  -0.000412  -0.000512
    18  H    0.000013   0.000016   0.000032  -0.000195  -0.000531  -0.000392
    19  H   -0.000009  -0.000018  -0.000030   0.000389   0.000028  -0.000005
    20  H    0.000003   0.000144   0.000018   0.000249  -0.002763  -0.002843
    21  N    0.000014   0.000315   0.000042   0.001017  -0.001062  -0.000123
    22  C    0.000058  -0.000075  -0.000006  -0.000190   0.000150   0.000166
    23  O   -0.000037  -0.000129  -0.000188   0.001684   0.003129   0.000846
    24  O    0.000065  -0.000013  -0.000036   0.000112   0.000082   0.000009
    25  H   -0.000061   0.000006  -0.000006   0.000018  -0.000014  -0.000003
    26  H    0.000006  -0.000060   0.000018  -0.000234  -0.000230  -0.000047
    27  H   -0.000006   0.000018  -0.000105   0.000198  -0.000275  -0.000081
    28  H    0.000018  -0.000234   0.000198  -0.000257   0.001037   0.000677
    29  C   -0.000014  -0.000230  -0.000275   0.001037   0.005897   0.006401
    30  N   -0.000003  -0.000047  -0.000081   0.000677   0.006401   0.081675
    31  O    0.000028   0.000115   0.000228  -0.002686  -0.007344  -0.010650
    32  O    0.000000   0.000017   0.000024  -0.000075  -0.002028  -0.000184
    33  H    0.000000  -0.000024  -0.000022   0.000087   0.000984   0.000551
    34  H   -0.000001  -0.000002  -0.000007   0.000176  -0.000856  -0.002357
    35  H    0.000001   0.000007   0.000008  -0.000012  -0.001560  -0.002484
              31         32         33         34         35
     1  C    0.000153   0.000013  -0.000011   0.000000   0.000010
     2  C    0.000329   0.000053   0.000042   0.000023   0.000048
     3  H    0.000036   0.000002  -0.000002  -0.000001   0.000001
     4  H   -0.000021  -0.000002   0.000000   0.000000  -0.000001
     5  H   -0.000003   0.000008  -0.000001   0.000001   0.000002
     6  H   -0.000024   0.000002   0.000005   0.000003  -0.000001
     7  C   -0.000428  -0.000390   0.000185  -0.000941  -0.001444
     8  C    0.000648  -0.000211   0.000366   0.003008   0.002877
     9  H    0.000335   0.000110  -0.000196   0.000032   0.000245
    10  H   -0.000120  -0.000040   0.000037   0.000003  -0.000134
    11  H    0.000229   0.000231  -0.000340  -0.000021   0.000158
    12  H   -0.001267  -0.000326   0.000105   0.000230  -0.000221
    13  Cu  -0.016397   0.000456  -0.000184  -0.000793  -0.002244
    14  Cl   0.008292   0.000130  -0.000151   0.001212   0.003621
    15  O   -0.000096  -0.000030   0.000013  -0.000491  -0.000203
    16  O   -0.003608  -0.000040   0.000073  -0.000148  -0.000494
    17  H    0.000538   0.000025  -0.000007  -0.000031   0.000118
    18  H    0.000140   0.000044  -0.000007   0.000068   0.000118
    19  H    0.000049  -0.000016  -0.000005  -0.000057   0.000001
    20  H    0.002231   0.000385  -0.000118   0.000171   0.000358
    21  N    0.001264   0.000036  -0.000048  -0.000044   0.000002
    22  C    0.001156  -0.000104  -0.000030  -0.000127  -0.000041
    23  O   -0.003158  -0.000030   0.000054  -0.000094  -0.000217
    24  O   -0.000056   0.000000   0.000001   0.000002  -0.000003
    25  H    0.000028   0.000000   0.000000  -0.000001   0.000001
    26  H    0.000115   0.000017  -0.000024  -0.000002   0.000007
    27  H    0.000228   0.000024  -0.000022  -0.000007   0.000008
    28  H   -0.002686  -0.000075   0.000087   0.000176  -0.000012
    29  C   -0.007344  -0.002028   0.000984  -0.000856  -0.001560
    30  N   -0.010650  -0.000184   0.000551  -0.002357  -0.002484
    31  O    0.063563  -0.000070  -0.000365   0.000715   0.000903
    32  O   -0.000070   0.002682  -0.000608   0.000044   0.000067
    33  H   -0.000365  -0.000608   0.000334  -0.000024  -0.000160
    34  H    0.000715   0.000044  -0.000024  -0.002266   0.000425
    35  H    0.000903   0.000067  -0.000160   0.000425  -0.000857
 Mulliken charges and spin densities:
               1          2
     1  C   -0.596267   0.000148
     2  C   -0.182284   0.000943
     3  H    0.218001   0.000010
     4  H    0.177871  -0.000018
     5  H    0.223784   0.000022
     6  H    0.343892   0.000025
     7  C   -0.674161   0.000123
     8  C   -0.396165   0.002608
     9  H    0.226891   0.000122
    10  H    0.214574  -0.000019
    11  H    0.157297   0.000710
    12  H    0.322233  -0.000561
    13  Cu   0.181119   0.804529
    14  Cl  -0.631423   0.097669
    15  O   -0.284840   0.004035
    16  O   -0.371984   0.011513
    17  H    0.310764  -0.000667
    18  H    0.353681   0.000136
    19  H    0.304648  -0.000492
    20  H    0.238407   0.001252
    21  N   -0.178561   0.000100
    22  C    0.162733  -0.000138
    23  O   -0.296858   0.000592
    24  O   -0.100152   0.000222
    25  H    0.317904   0.000018
    26  H    0.406423   0.000043
    27  H    0.395324   0.000010
    28  H    0.195301  -0.000640
    29  C    0.484815   0.000206
    30  N   -0.118409   0.045384
    31  O   -0.272939   0.034658
    32  O   -0.080342   0.000175
    33  H    0.332969   0.000534
    34  H    0.317101  -0.002148
    35  H    0.298653  -0.001106
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.023389   0.000162
     2  C    0.161608   0.000968
     7  C   -0.075399   0.000936
     8  C   -0.073932   0.002047
    13  Cu   0.181119   0.804529
    14  Cl  -0.631423   0.097669
    15  O    0.258215   0.004796
    16  O    0.292461   0.010982
    21  N    0.818487  -0.000486
    22  C    0.162733  -0.000138
    23  O   -0.296858   0.000592
    24  O    0.217752   0.000241
    29  C    0.484815   0.000206
    30  N    0.497345   0.042131
    31  O   -0.272939   0.034658
    32  O    0.252627   0.000709
 APT charges:
               1
     1  C   -1.801301
     2  C   -0.723262
     3  H    0.683794
     4  H    0.794917
     5  H    0.316171
     6  H    0.647191
     7  C   -1.824317
     8  C   -0.683285
     9  H    0.361759
    10  H    0.728572
    11  H    0.634204
    12  H    0.572055
    13  Cu  -0.087374
    14  Cl  -0.285846
    15  O   -0.362612
    16  O   -0.880236
    17  H    0.841064
    18  H    0.308521
    19  H    0.426858
    20  H    0.138677
    21  N   -0.385461
    22  C    0.577787
    23  O   -0.828277
    24  O   -0.597522
    25  H    1.157170
    26  H    0.859897
    27  H    0.476692
    28  H   -0.006890
    29  C    0.684098
    30  N   -1.148041
    31  O   -0.644690
    32  O   -0.488008
    33  H    1.069028
    34  H    0.742056
    35  H    0.726612
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.006419
     2  C   -0.076071
     7  C   -0.099782
     8  C   -0.111230
    13  Cu  -0.087374
    14  Cl  -0.285846
    15  O    0.202923
    16  O    0.269350
    21  N    0.944238
    22  C    0.577787
    23  O   -0.828277
    24  O    0.559649
    29  C    0.684098
    30  N    0.320627
    31  O   -0.644690
    32  O    0.581020
 Electronic spatial extent (au):  <R**2>=           5238.8009
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              5.2992    Y=            -18.4246    Z=              0.1593  Tot=             19.1722
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              6.7985   YY=            -91.9531   ZZ=            -93.8352
   XY=             -8.6575   XZ=              7.1712   YZ=            -15.0779
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             66.4618   YY=            -32.2898   ZZ=            -34.1719
   XY=             -8.6575   XZ=              7.1712   YZ=            -15.0779
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            109.1385  YYY=           -127.7701  ZZZ=            -31.9852  XYY=             -5.4213
  XXY=           -118.0189  XXZ=             17.9807  XZZ=             11.0775  YZZ=              1.2273
  YYZ=            -12.2207  XYZ=             -8.4836
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2070.1156 YYYY=          -1785.8173 ZZZZ=           -576.6949 XXXY=            -18.5663
 XXXZ=            -12.4685 YYYX=             12.3439 YYYZ=           -103.0953 ZZZX=             32.9573
 ZZZY=            -76.3115 XXYY=           -665.2528 XXZZ=           -688.9277 YYZZ=           -354.7268
 XXYZ=             -7.4227 YYXZ=             57.9046 ZZXY=            -30.3535
 N-N= 1.972737403501D+03 E-N=-1.079652575557D+04  KE= 2.897257107556D+03
  Exact polarizability:   0.000   0.000   0.000   0.000   0.000   0.000
 Approx polarizability: 157.714   5.556 156.912  -0.750   2.236 132.414
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00002      -0.01720      -0.00614      -0.00574
     2  C(13)             -0.00005      -0.05435      -0.01939      -0.01813
     3  H(1)               0.00000      -0.01151      -0.00411      -0.00384
     4  H(1)               0.00000      -0.00135      -0.00048      -0.00045
     5  H(1)               0.00000       0.00013       0.00005       0.00004
     6  H(1)               0.00002       0.09705       0.03463       0.03237
     7  C(13)              0.00079       0.88500       0.31579       0.29520
     8  C(13)             -0.00175      -1.96860      -0.70245      -0.65665
     9  H(1)              -0.00003      -0.12056      -0.04302      -0.04021
    10  H(1)               0.00010       0.46706       0.16666       0.15579
    11  H(1)               0.00035       1.58384       0.56516       0.52831
    12  H(1)              -0.00006      -0.28816      -0.10282      -0.09612
    13  Cu(63)            -0.16602    -196.91400     -70.26381     -65.68344
    14  Cl(35)             0.04003      17.55115       6.26269       5.85443
    15  O(17)              0.00198      -1.19943      -0.42798      -0.40009
    16  O(17)              0.01420      -8.61042      -3.07241      -2.87213
    17  H(1)              -0.00034      -1.53611      -0.54812      -0.51239
    18  H(1)              -0.00032      -1.44789      -0.51664      -0.48296
    19  H(1)              -0.00010      -0.46460      -0.16578      -0.15497
    20  H(1)              -0.00007      -0.29991      -0.10702      -0.10004
    21  N(14)             -0.00014      -0.04435      -0.01582      -0.01479
    22  C(13)              0.00194       2.17823       0.77725       0.72658
    23  O(17)              0.02500     -15.15554      -5.40787      -5.05534
    24  O(17)              0.00011      -0.06838      -0.02440      -0.02281
    25  H(1)               0.00002       0.07205       0.02571       0.02403
    26  H(1)               0.00000      -0.00715      -0.00255      -0.00239
    27  H(1)               0.00000       0.01380       0.00492       0.00460
    28  H(1)               0.00001       0.05590       0.01995       0.01865
    29  C(13)             -0.00194      -2.18502      -0.77967      -0.72885
    30  N(14)              0.05360      17.31830       6.17960       5.77676
    31  O(17)              0.05680     -34.42892     -12.28509     -11.48425
    32  O(17)              0.00492      -2.98149      -1.06387      -0.99452
    33  H(1)               0.00037       1.67489       0.59764       0.55868
    34  H(1)              -0.00098      -4.36913      -1.55901      -1.45738
    35  H(1)              -0.00082      -3.65887      -1.30557      -1.22047
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001024     -0.000228     -0.000796
     2   Atom        0.002378     -0.000729     -0.001649
     3   Atom        0.000582     -0.000013     -0.000568
     4   Atom        0.000971     -0.000372     -0.000599
     5   Atom        0.000809     -0.000102     -0.000708
     6   Atom        0.001800     -0.000874     -0.000926
     7   Atom        0.002317      0.000107     -0.002425
     8   Atom        0.002409      0.003870     -0.006280
     9   Atom        0.001884     -0.000784     -0.001099
    10   Atom        0.002461     -0.000932     -0.001529
    11   Atom        0.000787      0.000466     -0.001253
    12   Atom        0.000697      0.000707     -0.001404
    13   Atom       -1.362943      3.789434     -2.426490
    14   Atom       -0.225717      0.397745     -0.172028
    15   Atom       -0.020327     -0.003827      0.024154
    16   Atom       -0.035794     -0.042410      0.078204
    17   Atom       -0.008510     -0.001149      0.009658
    18   Atom       -0.008470     -0.008894      0.017364
    19   Atom       -0.001468     -0.004272      0.005740
    20   Atom       -0.009721      0.001980      0.007741
    21   Atom        0.000989      0.001260     -0.002250
    22   Atom        0.007836     -0.004498     -0.003338
    23   Atom        0.033224     -0.016846     -0.016378
    24   Atom        0.003081     -0.002088     -0.000993
    25   Atom        0.001966     -0.000961     -0.001005
    26   Atom        0.000102      0.000977     -0.001079
    27   Atom        0.000366      0.001919     -0.002285
    28   Atom        0.001070      0.003081     -0.004151
    29   Atom        0.006257      0.006761     -0.013019
    30   Atom        0.120234     -0.059544     -0.060690
    31   Atom       -0.096125      0.170283     -0.074157
    32   Atom        0.001324      0.003867     -0.005191
    33   Atom       -0.000191      0.001731     -0.001540
    34   Atom        0.007613     -0.008288      0.000676
    35   Atom        0.013999     -0.008641     -0.005359
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.000987     -0.000012      0.000004
     2   Atom       -0.002076      0.000635     -0.000362
     3   Atom       -0.000798      0.000128     -0.000085
     4   Atom       -0.000580     -0.000025      0.000011
     5   Atom       -0.001013     -0.000361      0.000235
     6   Atom       -0.001269      0.001247     -0.000491
     7   Atom        0.003689      0.000922      0.001167
     8   Atom        0.006031     -0.002223      0.000936
     9   Atom        0.001916      0.001360      0.000703
    10   Atom        0.001307     -0.000358     -0.000040
    11   Atom        0.001655      0.000041     -0.000069
    12   Atom        0.003709     -0.002857     -0.003019
    13   Atom        0.404230     -0.479510      1.428672
    14   Atom        0.134488      0.047351      0.228752
    15   Atom        0.000180      0.000779     -0.026821
    16   Atom        0.003521      0.035499      0.007896
    17   Atom        0.000019      0.001624     -0.008843
    18   Atom       -0.002414     -0.005077      0.004430
    19   Atom       -0.002727      0.006513     -0.005039
    20   Atom        0.001611     -0.000545     -0.012517
    21   Atom       -0.003440      0.001005     -0.000957
    22   Atom       -0.001735      0.002099     -0.000285
    23   Atom       -0.010408     -0.010972      0.002970
    24   Atom        0.000680      0.000443      0.000614
    25   Atom       -0.000162     -0.000305      0.000042
    26   Atom       -0.001974      0.000875     -0.001051
    27   Atom       -0.003138     -0.000174      0.000236
    28   Atom       -0.007280      0.003342     -0.003601
    29   Atom        0.006167     -0.000438      0.002585
    30   Atom        0.030003     -0.024055     -0.003390
    31   Atom       -0.000314      0.002619      0.050906
    32   Atom        0.006113      0.003586      0.005697
    33   Atom        0.001912      0.000107      0.000532
    34   Atom       -0.001427     -0.010953      0.004230
    35   Atom       -0.002791      0.005765     -0.003583
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0008    -0.107    -0.038    -0.036  0.0363  0.0551  0.9978
     1 C(13)  Bbb    -0.0008    -0.103    -0.037    -0.034  0.4806  0.8745 -0.0657
              Bcc     0.0016     0.210     0.075     0.070  0.8762 -0.4819 -0.0052
 
              Baa    -0.0018    -0.242    -0.086    -0.081  0.2713  0.7356  0.6207
     2 C(13)  Bbb    -0.0017    -0.231    -0.082    -0.077 -0.3786 -0.5113  0.7715
              Bcc     0.0035     0.472     0.169     0.158  0.8849 -0.4443  0.1398
 
              Baa    -0.0006    -0.311    -0.111    -0.104 -0.1909 -0.1225  0.9739
     3 H(1)   Bbb    -0.0006    -0.302    -0.108    -0.101  0.5421  0.8140  0.2086
              Bcc     0.0011     0.613     0.219     0.205  0.8183 -0.5678  0.0890
 
              Baa    -0.0006    -0.320    -0.114    -0.107 -0.0436 -0.1604  0.9861
     4 H(1)   Bbb    -0.0006    -0.313    -0.112    -0.104  0.3461  0.9235  0.1656
              Bcc     0.0012     0.633     0.226     0.211  0.9372 -0.3485 -0.0152
 
              Baa    -0.0008    -0.422    -0.150    -0.141  0.1367 -0.1343  0.9815
     5 H(1)   Bbb    -0.0008    -0.404    -0.144    -0.135  0.5489  0.8350  0.0378
              Bcc     0.0015     0.825     0.294     0.275  0.8246 -0.5336 -0.1878
 
              Baa    -0.0014    -0.753    -0.269    -0.251 -0.3760 -0.0415  0.9257
     6 H(1)   Bbb    -0.0014    -0.736    -0.263    -0.245  0.3082  0.9365  0.1671
              Bcc     0.0028     1.489     0.531     0.497  0.8739 -0.3481  0.3393
 
              Baa    -0.0030    -0.409    -0.146    -0.136  0.3053 -0.6237  0.7195
     7 C(13)  Bbb    -0.0023    -0.307    -0.109    -0.102 -0.5414  0.5079  0.6700
              Bcc     0.0053     0.715     0.255     0.239  0.7834  0.5941  0.1826
 
              Baa    -0.0075    -1.002    -0.358    -0.334  0.3641 -0.2674  0.8922
     8 C(13)  Bbb    -0.0018    -0.240    -0.086    -0.080  0.6475 -0.6159 -0.4488
              Bcc     0.0093     1.242     0.443     0.414  0.6695  0.7410 -0.0512
 
              Baa    -0.0018    -0.953    -0.340    -0.318 -0.4733  0.8801  0.0368
     9 H(1)   Bbb    -0.0016    -0.864    -0.308    -0.288 -0.2671 -0.1831  0.9461
              Bcc     0.0034     1.817     0.648     0.606  0.8395  0.4380  0.3217
 
              Baa    -0.0016    -0.846    -0.302    -0.282  0.1818 -0.3066  0.9343
    10 H(1)   Bbb    -0.0013    -0.719    -0.257    -0.240 -0.2748  0.8964  0.3477
              Bcc     0.0029     1.565     0.558     0.522  0.9442  0.3199 -0.0787
 
              Baa    -0.0013    -0.682    -0.243    -0.228 -0.2047  0.2318  0.9510
    11 H(1)   Bbb    -0.0010    -0.539    -0.192    -0.180 -0.6402  0.7032 -0.3092
              Bcc     0.0023     1.222     0.436     0.407  0.7404  0.6721 -0.0045
 
              Baa    -0.0036    -1.913    -0.683    -0.638  0.2014  0.4412  0.8745
    12 H(1)   Bbb    -0.0030    -1.595    -0.569    -0.532  0.7559 -0.6378  0.1477
              Bcc     0.0066     3.508     1.252     1.170  0.6229  0.6314 -0.4619
 
              Baa    -2.9363  -415.728  -148.342  -138.672  0.3348 -0.2150  0.9174
    13 Cu(63) Bbb    -1.1815  -167.277   -59.689   -55.798  0.9407  0.0208 -0.3385
              Bcc     4.1178   583.005   208.031   194.470  0.0537  0.9764  0.2092
 
              Baa    -0.2535   -13.268    -4.734    -4.426  0.9809 -0.1684 -0.0973
    14 Cl(35) Bbb    -0.2525   -13.215    -4.716    -4.408  0.0353 -0.3381  0.9404
              Bcc     0.5060    26.483     9.450     8.834  0.1913  0.9259  0.3257
 
              Baa    -0.0208     1.504     0.537     0.502  0.7792 -0.5322 -0.3312
    15 O(17)  Bbb    -0.0196     1.421     0.507     0.474  0.6267  0.6694  0.3988
              Bcc     0.0404    -2.925    -1.044    -0.976  0.0094 -0.5183  0.8551
 
              Baa    -0.0464     3.356     1.197     1.119  0.9117 -0.3344 -0.2386
    16 O(17)  Bbb    -0.0425     3.078     1.098     1.027  0.3053  0.9402 -0.1512
              Bcc     0.0889    -6.434    -2.296    -2.146  0.2749  0.0650  0.9593
 
              Baa    -0.0088    -4.714    -1.682    -1.572  0.9569 -0.2202 -0.1893
    17 H(1)   Bbb    -0.0059    -3.131    -1.117    -1.044  0.2840  0.8456  0.4519
              Bcc     0.0147     7.845     2.799     2.617  0.0606 -0.4862  0.8717
 
              Baa    -0.0111    -5.926    -2.115    -1.977  0.6840  0.7294  0.0085
    18 H(1)   Bbb    -0.0080    -4.292    -1.531    -1.432  0.7036 -0.6628  0.2562
              Bcc     0.0192    10.218     3.646     3.408 -0.1925  0.1693  0.9666
 
              Baa    -0.0064    -3.398    -1.213    -1.134  0.0110  0.9253  0.3791
    19 H(1)   Bbb    -0.0053    -2.812    -1.004    -0.938  0.8803  0.1709 -0.4425
              Bcc     0.0116     6.211     2.216     2.072  0.4742 -0.3386  0.8127
 
              Baa    -0.0102    -5.432    -1.938    -1.812  0.9212 -0.3316 -0.2035
    20 H(1)   Bbb    -0.0076    -4.054    -1.447    -1.352  0.3856  0.7081  0.5915
              Bcc     0.0178     9.486     3.385     3.164 -0.0520 -0.6234  0.7802
 
              Baa    -0.0025    -0.098    -0.035    -0.033 -0.3187 -0.0503  0.9465
    21 N(14)  Bbb    -0.0023    -0.089    -0.032    -0.030  0.6589  0.7061  0.2594
              Bcc     0.0048     0.187     0.067     0.062 -0.6814  0.7063 -0.1919
 
              Baa    -0.0047    -0.636    -0.227    -0.212  0.1374  0.9905 -0.0043
    22 C(13)  Bbb    -0.0037    -0.499    -0.178    -0.166 -0.1746  0.0285  0.9842
              Bcc     0.0085     1.135     0.405     0.378  0.9750 -0.1345  0.1768
 
              Baa    -0.0196     1.418     0.506     0.473  0.0135  0.7570 -0.6533
    23 O(17)  Bbb    -0.0181     1.309     0.467     0.437  0.2824  0.6239  0.7287
              Bcc     0.0377    -2.727    -0.973    -0.909  0.9592 -0.1943 -0.2054
 
              Baa    -0.0024     0.174     0.062     0.058 -0.0840  0.9227 -0.3762
    24 O(17)  Bbb    -0.0008     0.060     0.022     0.020 -0.1664  0.3593  0.9183
              Bcc     0.0032    -0.234    -0.083    -0.078  0.9825  0.1397  0.1233
 
              Baa    -0.0010    -0.557    -0.199    -0.186  0.0783 -0.3215  0.9437
    25 H(1)   Bbb    -0.0010    -0.513    -0.183    -0.171  0.0850  0.9453  0.3150
              Bcc     0.0020     1.071     0.382     0.357  0.9933 -0.0555 -0.1014
 
              Baa    -0.0015    -0.824    -0.294    -0.275 -0.4562  0.0137  0.8898
    26 H(1)   Bbb    -0.0015    -0.787    -0.281    -0.262  0.6616  0.6739  0.3288
              Bcc     0.0030     1.610     0.575     0.537 -0.5951  0.7387 -0.3166
 
              Baa    -0.0023    -1.226    -0.438    -0.409 -0.0041 -0.0590  0.9983
    27 H(1)   Bbb    -0.0021    -1.115    -0.398    -0.372  0.7879  0.6145  0.0395
              Bcc     0.0044     2.341     0.835     0.781 -0.6157  0.7867  0.0439
 
              Baa    -0.0058    -3.086    -1.101    -1.029 -0.4027  0.0407  0.9144
    28 H(1)   Bbb    -0.0052    -2.791    -0.996    -0.931  0.6667  0.6976  0.2625
              Bcc     0.0110     5.877     2.097     1.960 -0.6272  0.7153 -0.3081
 
              Baa    -0.0134    -1.803    -0.643    -0.601  0.0680 -0.1471  0.9868
    29 C(13)  Bbb     0.0007     0.088     0.031     0.029  0.7266 -0.6705 -0.1500
              Bcc     0.0128     1.715     0.612     0.572  0.6837  0.7272  0.0613
 
              Baa    -0.0647    -2.496    -0.890    -0.832 -0.2013  0.8484 -0.4895
    30 N(14)  Bbb    -0.0635    -2.450    -0.874    -0.817  0.0305  0.5049  0.8626
              Bcc     0.1282     4.946     1.765     1.650  0.9791  0.1587 -0.1275
 
              Baa    -0.0967     6.996     2.496     2.334  0.9781  0.0401 -0.2044
    31 O(17)  Bbb    -0.0838     6.062     2.163     2.022  0.2083 -0.1919  0.9591
              Bcc     0.1805   -13.058    -4.659    -4.356  0.0007  0.9806  0.1961
 
              Baa    -0.0080     0.579     0.206     0.193 -0.0964 -0.3901  0.9157
    32 O(17)  Bbb    -0.0035     0.255     0.091     0.085  0.8159 -0.5579 -0.1518
              Bcc     0.0115    -0.834    -0.297    -0.278  0.5701  0.7325  0.3721
 
              Baa    -0.0017    -0.908    -0.324    -0.303  0.3668 -0.3386  0.8665
    33 H(1)   Bbb    -0.0013    -0.675    -0.241    -0.225  0.7731 -0.4071 -0.4863
              Bcc     0.0030     1.583     0.565     0.528  0.5174  0.8483  0.1124
 
              Baa    -0.0107    -5.730    -2.045    -1.911 -0.2660  0.7925 -0.5489
    34 H(1)   Bbb    -0.0054    -2.905    -1.037    -0.969  0.5552  0.5914  0.5848
              Bcc     0.0162     8.635     3.081     2.880  0.7880 -0.1492 -0.5973
 
              Baa    -0.0110    -5.853    -2.089    -1.952 -0.0385  0.8238  0.5656
    35 H(1)   Bbb    -0.0052    -2.752    -0.982    -0.918 -0.3133 -0.5474  0.7760
              Bcc     0.0161     8.605     3.071     2.870  0.9489 -0.1473  0.2791
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Mar  8 18:03:51 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Mon Mar  8 18:04:38 2021, MaxMem=   805306368 cpu:       189.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 18:04:38 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100147 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100147 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 18:30:19 2021, MaxMem=   805306368 cpu:      6160.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.08486331D+00-7.24879087D+00 6.26689071D-02
 Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00
                 0.00000000D+00 0.00000000D+00 0.00000000D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001147901   -0.000708252   -0.001168554
      2        6          -0.000822697   -0.000006409   -0.000943631
      3        1          -0.000299327    0.000395572    0.000369711
      4        1          -0.000483690    0.000178633    0.000451379
      5        1           0.000128860   -0.000368122    0.000041701
      6        1          -0.001285946   -0.002012772    0.000660874
      7        6           0.000935215    0.001860960   -0.000562472
      8        6           0.002967942   -0.001709505   -0.002012392
      9        1           0.001704580   -0.000062937    0.000077203
     10        1           0.000519091   -0.001283552    0.000421046
     11        1           0.003118937   -0.000367849    0.000810934
     12        1          -0.000133765    0.000288705    0.000203342
     13       29           0.015227925   -0.000260205    0.007207962
     14       17           0.000442590   -0.004876416    0.001499712
     15        8           0.013926324   -0.075833098    0.044778795
     16        8          -0.005705635    0.000234881   -0.000000553
     17        1          -0.001972883    0.000037178   -0.000745959
     18        1           0.001679203   -0.001710597   -0.014126372
     19        1           0.002991531    0.009263115    0.004473672
     20        1          -0.017520479    0.067165683   -0.037785104
     21        7          -0.001488990   -0.002432695    0.000037644
     22        6          -0.032302206   -0.012731287    0.001222554
     23        8           0.044124379    0.021098863   -0.001766752
     24        8           0.001774542    0.000431412   -0.001171627
     25        1          -0.006944092   -0.003749286    0.002090754
     26        1          -0.000781771    0.000441221    0.000673254
     27        1           0.000853056    0.000807956   -0.000094760
     28        1          -0.007505745    0.003744664   -0.004464248
     29        6           0.003759814    0.020064320   -0.002365298
     30        7           0.004457367    0.006110311    0.002655829
     31        8          -0.014937221   -0.014733301   -0.001031238
     32        8           0.003514142   -0.007849616    0.001723601
     33        1          -0.003028118   -0.000643098    0.000502773
     34        1          -0.001925731    0.000597337   -0.005125522
     35        1          -0.003839305   -0.001381814    0.003461742
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.075833098 RMS     0.013717966
 Leave Link  716 at Mon Mar  8 18:30:19 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   1 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.12375  -0.03534  -0.00706  -0.00263  -0.00178
     Eigenvalues ---   -0.00113  -0.00032  -0.00008   0.00014   0.00029
     Eigenvalues ---    0.00109   0.00157   0.00181   0.00214   0.00236
     Eigenvalues ---    0.00346   0.00417   0.00428   0.00505   0.00569
     Eigenvalues ---    0.00703   0.00793   0.00913   0.01160   0.01481
     Eigenvalues ---    0.01590   0.01674   0.01745   0.01834   0.02220
     Eigenvalues ---    0.02314   0.02805   0.03118   0.03432   0.04147
     Eigenvalues ---    0.04205   0.04798   0.04982   0.05030   0.05523
     Eigenvalues ---    0.05859   0.06099   0.06576   0.07070   0.07426
     Eigenvalues ---    0.08537   0.08655   0.08747   0.09368   0.09995
     Eigenvalues ---    0.11166   0.11450   0.12101   0.12648   0.12759
     Eigenvalues ---    0.13421   0.14728   0.15497   0.16130   0.16993
     Eigenvalues ---    0.17164   0.17332   0.18159   0.21874   0.22672
     Eigenvalues ---    0.24745   0.26187   0.28579   0.28758   0.30836
     Eigenvalues ---    0.31958   0.34238   0.48559   0.52448   0.53442
     Eigenvalues ---    0.54653   0.72252   0.73461   0.80242   0.81661
     Eigenvalues ---    0.83621   0.86731   0.88427   0.90502   0.93588
     Eigenvalues ---    0.94516   0.95541   0.96711   0.99203   1.00065
     Eigenvalues ---    1.11823   1.14868   1.16382   1.24775   1.28311
     Eigenvalues ---    1.31851   1.62955   1.84428   1.97945
 Eigenvalue     1 is  -1.24D-01 should be greater than     0.000000 Eigenvector:
                          Z15       Z20       Y15       Y20       X15
   1                    0.57348  -0.47808   0.38089  -0.36455  -0.24966
                          X20       Z13       Z19       Z14       Y19
   1                    0.23799  -0.11659  -0.08238  -0.06273  -0.05804
 Eigenvalue     2 is  -3.53D-02 should be greater than     0.000000 Eigenvector:
                          X20       X19       Z20       Z19       Y15
   1                    0.72794  -0.40384   0.30216  -0.29671  -0.20657
                          X15       Y19       Y28       Z15       X14
   1                   -0.19109   0.18391   0.04466   0.03725   0.02965
 Eigenvalue     3 is  -7.06D-03 should be greater than     0.000000 Eigenvector:
                          Z23       Z25       Z19       Y19       Y25
   1                    0.66532  -0.42680  -0.27464  -0.22796   0.20820
                          X23       Z24       Z22       Y23       Y24
   1                    0.18555  -0.14342   0.13851  -0.13646   0.11913
 Eigenvalue     4 is  -2.63D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z19       X18       Y19       X16
   1                    0.50292   0.32302   0.31398   0.29598   0.25527
                          Y16       X13       Y15       Z18       Y17
   1                    0.16696  -0.15821   0.14494  -0.13960   0.13278
 Eigenvalue     5 is  -1.78D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z25       Z19       Y19       Z24
   1                    0.39701   0.37206  -0.36279  -0.33988   0.24980
                          X18       X16       Y15       Y25       Y20
   1                    0.23953   0.19450  -0.15506  -0.15003  -0.12734
 Eigenvalue     6 is  -1.13D-03 should be greater than     0.000000 Eigenvector:
                          Y18       X25       X24       Y23       X17
   1                    0.35201  -0.31833  -0.27701  -0.27166  -0.18696
                          X26       Z28       Y3        Y10       X14
   1                    0.17667  -0.17610   0.17557   0.15703   0.15352
 Eigenvalue     7 is  -3.15D-04 should be greater than     0.000000 Eigenvector:
                          X17       X18       X16       Y18       Z17
   1                    0.45847   0.33317   0.28694  -0.28318   0.19161
                          Z3        Z4        Z18       Z10       Z5
   1                    0.16916   0.14605  -0.14096   0.13656   0.12964
 Eigenvalue     8 is  -7.53D-05 should be greater than     0.000000 Eigenvector:
                          Z25       Z3        X5        X27       Z24
   1                    0.25266  -0.24190   0.24126   0.23323   0.22652
                          Y3        Z4        Z11       Y4        Z1
   1                    0.20828  -0.20714   0.18720   0.18607  -0.16259
 RFO step:  Lambda=-1.26499691D-01 EMin=-1.23753973D-01
 I=     1 Eig=   -1.24D-01 Dot1= -1.05D-02
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -3.53D-02 Dot1= -2.61D-03
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -7.06D-03 Dot1=  2.16D-04
 I=     3 Stepn=  1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  1.33D-02.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.65D-03.
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.500
 TrRot=  0.002781 -0.001787 -0.000700 -0.257450  0.000471  0.257406
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.83178  -0.00115   0.00000  -0.00409  -0.00162  -7.83340
    Y1       -3.02740  -0.00071   0.00000   0.00257   0.00117  -3.02623
    Z1       -0.39996  -0.00117   0.00000  -0.00462  -0.00212  -0.40208
    X2       -5.22868  -0.00082   0.00000  -0.00670  -0.00370  -5.23238
    Y2       -3.00990  -0.00001   0.00000   0.00445   0.00280  -3.00710
    Z2        0.78998  -0.00094   0.00000  -0.00125   0.00007   0.79005
    X3       -9.12010  -0.00030   0.00000  -0.00546  -0.00243  -9.12253
    Y3       -1.91424   0.00040   0.00000   0.00215   0.00068  -1.91356
    Z3        0.73285   0.00037   0.00000  -0.00611  -0.00288   0.72997
    X4       -8.58181  -0.00048   0.00000  -0.00249  -0.00013  -8.58195
    Y4       -4.93179   0.00018   0.00000   0.00178   0.00043  -4.93136
    Z4       -0.45350   0.00045   0.00000  -0.00331  -0.00069  -0.45419
    X5       -7.79814   0.00013   0.00000  -0.00207  -0.00044  -7.79859
    Y5       -2.28286  -0.00037   0.00000   0.00115  -0.00001  -2.28288
    Z5       -2.30857   0.00004   0.00000  -0.00492  -0.00235  -2.31091
    X6       -5.31079  -0.00129   0.00000  -0.00738  -0.00353  -5.31432
    Y6       -3.72970  -0.00201   0.00000   0.00599   0.00411  -3.72559
    Z6        2.70422   0.00066   0.00000  -0.00072   0.00056   2.70477
    X7        6.04453   0.00094   0.00000  -0.00212   0.00072   6.04526
    Y7        5.77971   0.00186   0.00000   0.00141  -0.00059   5.77912
    Z7       -0.40952  -0.00056   0.00000   0.00032  -0.00243  -0.41196
    X8        4.42086   0.00297   0.00000  -0.00121   0.00205   4.42292
    Y8        3.69576  -0.00171   0.00000   0.00078  -0.00129   3.69447
    Z8        0.71084  -0.00201   0.00000  -0.00024  -0.00251   0.70833
    X9        6.40543   0.00170   0.00000  -0.00078   0.00115   6.40659
    Y9        5.44347  -0.00006   0.00000  -0.00007  -0.00185   5.44162
    Z9       -2.39816   0.00008   0.00000   0.00059  -0.00238  -2.40053
   X10        7.81942   0.00052   0.00000  -0.00203   0.00128   7.82070
   Y10        5.92289  -0.00128   0.00000   0.00031  -0.00189   5.92100
   Z10        0.59205   0.00042   0.00000   0.00064  -0.00291   0.58914
   X11        5.11241   0.00312   0.00000  -0.00156   0.00146   5.11387
   Y11        7.60248  -0.00037   0.00000   0.00133  -0.00066   7.60182
   Z11       -0.21526   0.00081   0.00000  -0.00087  -0.00299  -0.21825
   X12        3.97298  -0.00013   0.00000  -0.00201   0.00217   3.97515
   Y12        4.18667   0.00029   0.00000   0.00025  -0.00203   4.18464
   Z12        2.65597   0.00020   0.00000  -0.00064  -0.00264   2.65333
   X13        2.71015   0.01523   0.00000  -0.01045  -0.00778   2.70237
   Y13       -1.69578  -0.00026   0.00000   0.00739   0.00549  -1.69029
   Z13       -0.11741   0.00721   0.00000   0.03219   0.03006  -0.08735
   X14        4.79465   0.00044   0.00000   0.00309   0.00611   4.80077
   Y14       -5.08950  -0.00488   0.00000   0.00128  -0.00084  -5.09034
   Z14        1.00758   0.00150   0.00000   0.01523   0.01173   1.01932
   X15        1.23131   0.01393   0.00000   0.08785   0.09248   1.32379
   Y15       -0.53183  -0.07583   0.00000  -0.07667  -0.07901  -0.61084
   Z15        4.29801   0.04478   0.00000  -0.15697  -0.15835   4.13967
   X16        3.60276  -0.00571   0.00000   0.00003   0.00094   3.60370
   Y16       -1.71570   0.00023   0.00000  -0.00207  -0.00354  -1.71924
   Z16       -3.95877   0.00000   0.00000   0.01226   0.00972  -3.94905
   X17        4.34843  -0.00197   0.00000  -0.00151  -0.00097   4.34746
   Y17       -3.22994   0.00004   0.00000   0.00035  -0.00108  -3.23102
   Z17       -4.60451  -0.00075   0.00000   0.00414   0.00108  -4.60343
   X18        1.88326   0.00168   0.00000   0.00229   0.00295   1.88621
   Y18       -1.66823  -0.00171   0.00000   0.00382   0.00249  -1.66574
   Z18       -4.50386  -0.01413   0.00000   0.00518   0.00343  -4.50043
   X19       -0.26549   0.00299   0.00000   0.04400   0.04868  -0.21681
   Y19       -1.53482   0.00926   0.00000  -0.02380  -0.02610  -1.56091
   Z19        4.26543   0.00447   0.00000   0.04244   0.04165   4.30709
   X20        1.18461  -0.01752   0.00000  -0.16271  -0.15835   1.02626
   Y20        0.82409   0.06717   0.00000   0.09027   0.08803   0.91213
   Z20        3.30345  -0.03779   0.00000   0.08700   0.08594   3.38939
   X21       -4.24404  -0.00149   0.00000  -0.00479  -0.00158  -4.24562
   Y21       -0.37214  -0.00243   0.00000   0.00313   0.00141  -0.37074
   Z21        0.98264   0.00004   0.00000  -0.00103   0.00016   0.98280
   X22       -3.21064  -0.03230   0.00000  -0.00122   0.00110  -3.20955
   Y22       -4.52389  -0.01273   0.00000   0.00219   0.00062  -4.52327
   Z22       -0.59044   0.00122   0.00000   0.01014   0.01036  -0.58009
   X23       -1.17579   0.04412   0.00000   0.00689   0.00910  -1.16669
   Y23       -3.68153   0.02110   0.00000  -0.00779  -0.00941  -3.69094
   Z23       -0.93783  -0.00177   0.00000   0.04152   0.04091  -0.89692
   X24       -3.74578   0.00177   0.00000  -0.00246  -0.00060  -3.74637
   Y24       -6.79589   0.00043   0.00000   0.00713   0.00567  -6.79022
   Z24       -1.36228  -0.00117   0.00000  -0.00500  -0.00481  -1.36709
   X25       -5.47826  -0.00694   0.00000  -0.00594  -0.00403  -5.48229
   Y25       -7.23104  -0.00375   0.00000   0.01376   0.01236  -7.21867
   Z25       -1.18499   0.00209   0.00000  -0.02633  -0.02540  -1.21039
   X26       -5.13038  -0.00078   0.00000  -0.00450  -0.00061  -5.13099
   Y26        0.61049   0.00044   0.00000   0.00373   0.00188   0.61238
   Z26        2.36866   0.00067   0.00000  -0.00140   0.00031   2.36897
   X27       -4.48109   0.00085   0.00000  -0.00195   0.00055  -4.48054
   Y27        0.59734   0.00081   0.00000   0.00315   0.00164   0.59898
   Z27       -0.65677  -0.00009   0.00000  -0.00113   0.00028  -0.65649
   X28       -2.35906  -0.00751   0.00000  -0.00383  -0.00045  -2.35951
   Y28       -0.38509   0.00374   0.00000  -0.00516  -0.00701  -0.39210
   Z28        1.35081  -0.00446   0.00000   0.00076   0.00109   1.35190
   X29        1.89131   0.00376   0.00000  -0.00109   0.00158   1.89289
   Y29        3.51253   0.02006   0.00000   0.00073  -0.00107   3.51146
   Z29       -0.59791  -0.00237   0.00000  -0.00296  -0.00410  -0.60200
   X30        5.53291   0.00446   0.00000   0.00274   0.00589   5.53880
   Y30        1.14260   0.00611   0.00000   0.00555   0.00344   1.14604
   Z30        0.69848   0.00266   0.00000  -0.00023  -0.00331   0.69517
   X31        0.83683  -0.01494   0.00000  -0.00367  -0.00120   0.83563
   Y31        1.48570  -0.01473   0.00000   0.00459   0.00286   1.48857
   Z31       -0.81328  -0.00103   0.00000  -0.00572  -0.00662  -0.81991
   X32        0.76715   0.00351   0.00000  -0.00082   0.00155   0.76870
   Y32        5.52384  -0.00785   0.00000   0.00316   0.00151   5.52535
   Z32       -1.42629   0.00172   0.00000  -0.00373  -0.00412  -1.43040
   X33        1.80828  -0.00303   0.00000   0.00026   0.00275   1.81103
   Y33        7.00376  -0.00064   0.00000   0.00138  -0.00033   7.00343
   Z33       -1.29473   0.00050   0.00000  -0.00177  -0.00245  -1.29718
   X34        6.44775  -0.00193   0.00000  -0.00405  -0.00016   6.44758
   Y34        0.81417   0.00060   0.00000   0.00084  -0.00152   0.81265
   Z34        2.34918  -0.00513   0.00000   0.00177  -0.00176   2.34741
   X35        6.84922  -0.00384   0.00000   0.00256   0.00507   6.85429
   Y35        1.01406  -0.00138   0.00000   0.00363   0.00163   1.01569
   Z35       -0.69145   0.00346   0.00000   0.00116  -0.00254  -0.69399
         Item               Value     Threshold  Converged?
 Maximum Force            0.075833     0.000450     NO 
 RMS     Force            0.013718     0.000300     NO 
 Maximum Displacement     0.158350     0.001800     NO 
 RMS     Displacement     0.029182     0.001200     NO 
 Predicted change in Energy=-1.035845D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 18:30:19 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.145258   -1.601411   -0.212770
      2          6           0       -2.768856   -1.591288    0.418079
      3          1           0       -4.827435   -1.012611    0.386285
      4          1           0       -4.541371   -2.609564   -0.240347
      5          1           0       -4.126835   -1.208048   -1.222882
      6          1           0       -2.812219   -1.971496    1.431305
      7          6           0        3.199013    3.058178   -0.217998
      8          6           0        2.340507    1.955029    0.374831
      9          1           0        3.390219    2.879579   -1.270308
     10          1           0        4.138536    3.133258    0.311761
     11          1           0        2.706141    4.022712   -0.115491
     12          1           0        2.103556    2.214416    1.404081
     13         29           0        1.430033   -0.894463   -0.046222
     14         17           0        2.540456   -2.693693    0.539398
     15          8           0        0.700521   -0.323241    2.190617
     16          8           0        1.906997   -0.909783   -2.089749
     17          1           0        2.300577   -1.709780   -2.436029
     18          1           0        0.998140   -0.881474   -2.381527
     19          1           0       -0.114732   -0.826000    2.279213
     20          1           0        0.543075    0.482676    1.793588
     21          7           0       -2.246688   -0.196185    0.520075
     22          6           0       -1.698418   -2.393613   -0.306968
     23          8           0       -0.617384   -1.953162   -0.474631
     24          8           0       -1.982496   -3.593229   -0.723433
     25          1           0       -2.901103   -3.819958   -0.640512
     26          1           0       -2.715205    0.324056    1.253605
     27          1           0       -2.370997    0.316966   -0.347402
     28          1           0       -1.248598   -0.207488    0.715396
     29          6           0        1.001674    1.858184   -0.318567
     30          7           0        2.931009    0.606460    0.367868
     31          8           0        0.442194    0.787716   -0.433876
     32          8           0        0.406780    2.923891   -0.756938
     33          1           0        0.958357    3.706055   -0.686436
     34          1           0        3.411915    0.430038    1.242197
     35          1           0        3.627135    0.537481   -0.367245
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514118   0.000000
     3  H    1.082089   2.138604   0.000000
     4  H    1.083532   2.147609   1.739184   0.000000
     5  H    1.084159   2.164194   1.765914   1.761098   0.000000
     6  H    2.148706   1.083082   2.464270   2.488276   3.058722
     7  C    8.697707   7.591942   9.019997   9.593610   8.536893
     8  C    7.420154   6.219632   7.757990   8.280954   7.374568
     9  H    8.830689   7.795736   9.242471   9.700600   8.556696
    10  H    9.555807   8.369271   9.878381  10.422361   9.461418
    11  H    8.864642   7.859853   9.075297   9.824923   8.676217
    12  H    7.498161   6.260669   7.712862   8.374365   7.578389
    13  Cu   5.622400   4.281566   6.273509   6.215861   5.688730
    14  Cl   6.815981   5.423910   7.558789   7.125121   7.054470
    15  O    5.558017   4.097122   5.855693   6.214040   5.978146
    16  O    6.374260   5.349509   7.175924   6.920332   6.103077
    17  H    6.819341   5.818859   7.698055   7.241747   6.560114
    18  H    5.628175   4.746776   6.450992   6.185235   5.264454
    19  H    4.801705   3.330744   5.082083   5.396704   5.339251
    20  H    5.509024   4.142733   5.749674   6.288913   5.810826
    21  N    2.473113   1.493109   2.710112   3.415877   2.756215
    22  C    2.573612   1.521596   3.489772   2.851921   2.853362
    23  O    3.555024   2.357269   4.398902   3.985402   3.664878
    24  O    2.984234   2.434990   3.998092   2.783668   3.246033
    25  H    2.579309   2.470844   3.556158   2.077418   2.943408
    26  H    2.811179   2.090341   2.645834   3.764692   3.236206
    27  H    2.616543   2.094203   2.887933   3.645074   2.484975
    28  H    3.345915   2.077133   3.683016   4.186379   3.611412
    29  C    6.202491   5.163177   6.535808   7.119849   6.043275
    30  N    7.435414   6.109098   7.925602   8.157770   7.458961
    31  O    5.177019   4.086114   5.628750   6.034476   5.047934
    32  O    6.441702   5.643772   6.648308   7.441115   6.151723
    33  H    7.378376   6.570686   7.542674   8.386481   7.091923
    34  H    7.959558   6.554911   8.408371   8.642446   8.098932
    35  H    8.062804   6.786537   8.628461   8.754684   7.993938
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.009540   0.000000
     8  C    6.563865   1.518360   0.000000
     9  H    8.324775   1.084349   2.159437   0.000000
    10  H    8.696257   1.081196   2.150607   1.768411   0.000000
    11  H    8.293094   1.088006   2.156251   1.763043   1.739376
    12  H    6.456582   2.131455   1.087558   3.041431   2.485674
    13  Cu   4.619501   4.333840   3.020903   4.425394   4.866896
    14  Cl   5.474321   5.838781   4.655929   5.921021   6.046407
    15  O    3.953813   4.845399   3.343224   5.428677   5.224694
    16  O    5.982980   4.573562   3.803844   4.150987   5.205112
    17  H    6.416031   5.334817   4.618804   4.858852   5.863741
    18  H    5.499515   5.004553   4.176746   4.593731   5.764890
    19  H    3.050827   5.683645   4.170012   6.214105   6.134890
    20  H    4.172793   4.211140   2.722399   4.820667   4.706244
    21  N    2.074102   6.386806   5.068646   6.666372   7.204142
    22  C    2.107208   7.329037   5.973982   7.391131   8.062206
    23  O    2.906928   6.304306   4.974400   6.328457   7.007771
    24  O    2.821587   8.446580   7.118827   8.429850   9.153375
    25  H    2.777973   9.203189   7.864850   9.212012   9.940349
    26  H    2.304463   6.679747   5.384473   7.083576   7.466757
    27  H    2.931815   6.209348   5.040153   6.372625   7.123202
    28  H    2.463567   5.596164   4.204062   5.915372   6.351749
    29  C    5.681046   2.505674   1.510845   2.766624   3.444275
    30  N    6.384467   2.534953   1.472202   2.839289   2.801067
    31  O    4.656539   3.577939   2.370699   3.710304   4.440775
    32  O    6.254213   2.846938   2.441084   3.027610   3.887410
    33  H    7.136993   2.379016   2.470368   2.633993   3.382016
    34  H    6.674052   3.014070   2.055684   3.509046   2.949761
    35  H    7.141080   2.561148   2.053176   2.521324   2.731417
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.437651   0.000000
    13  Cu   5.080538   3.496018   0.000000
    14  Cl   6.750291   5.002808   2.193905   0.000000
    15  O    5.312999   3.004472   2.421142   3.425044   0.000000
    16  O    5.372693   4.691066   2.098507   3.239756   4.485660
    17  H    6.197649   5.494049   2.670911   3.143055   5.088077
    18  H    5.665971   5.013712   2.374942   3.767582   4.615701
    19  H    6.099340   3.864038   2.792603   3.683103   0.961901
    20  H    4.566760   2.363418   2.463353   3.956241   0.912098
    21  N    6.537090   5.051444   3.785044   5.399506   3.390117
    22  C    7.784988   6.214229   3.478886   4.332948   4.034759
    23  O    6.847326   5.319942   2.344417   3.398322   3.390731
    24  O    8.964121   7.412886   4.403102   4.781318   5.136447
    25  H    9.655273   8.101891   5.260270   5.680776   5.763160
    26  H    6.704139   5.178472   4.511911   6.102366   3.600579
    27  H    6.289966   5.166201   4.000762   5.828623   4.035545
    28  H    5.850208   4.192475   2.868285   4.535318   2.447190
    29  C    2.762541   2.075708   2.799058   4.880936   3.338459
    30  N    3.457597   2.084211   2.162676   3.327606   3.026852
    31  O    3.961316   2.858965   1.988926   4.179733   2.861629
    32  O    2.627912   2.837676   4.016465   6.147382   4.395250
    33  H    1.865743   2.811891   4.668738   6.705407   4.957735
    34  H    3.904964   2.218561   2.709646   3.318291   2.969611
    35  H    3.613647   2.875934   2.642116   3.527514   3.981026
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.956457   0.000000
    18  H    0.954964   1.544476   0.000000
    19  H    4.814793   5.371060   4.792082   0.000000
    20  H    4.345058   5.077926   4.415832   1.543106   0.000000
    21  N    4.957166   5.630909   4.406565   2.834867   3.140933
    22  C    4.287083   4.581757   3.723142   3.413767   4.208285
    23  O    3.173286   3.524318   2.719317   3.017748   3.524881
    24  O    4.918928   4.982477   4.357417   4.490209   5.415432
    25  H    5.804070   5.893574   5.183620   5.025180   6.024936
    26  H    5.836534   6.550417   5.334456   3.022741   3.306528
    27  H    4.779322   5.503969   4.114001   3.646397   3.619822
    28  H    4.280167   4.978454   3.884973   2.028233   2.202025
    29  C    3.408568   4.347547   3.429510   3.898675   2.561940
    30  N    3.063898   3.691104   3.675473   3.870623   2.783923
    31  O    2.787304   3.701309   2.624617   3.205479   2.250515
    32  O    4.327134   5.279841   4.179689   4.853027   3.533170
    33  H    4.916824   5.847555   4.890842   5.521424   4.088172
    34  H    3.893810   4.398094   4.547279   3.884620   2.921823
    35  H    2.832043   3.330136   3.603107   4.781672   3.766116
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.411077   0.000000
    23  O    2.594425   1.179298   0.000000
    24  O    3.627122   1.301238   2.148314   0.000000
    25  H    3.860952   1.895299   2.954288   0.949800   0.000000
    26  H    1.014015   3.294688   3.545896   4.448669   4.560163
    27  H    1.015526   2.793070   2.871381   3.947399   4.181036
    28  H    1.017085   2.454936   2.204988   3.751276   4.197522
    29  C    3.933904   5.036707   4.143918   6.227928   6.897580
    30  N    5.241750   5.557647   4.455621   6.555216   7.390774
    31  O    3.017974   3.836559   2.938840   5.015540   5.696577
    32  O    4.290282   5.736740   4.991418   6.941369   7.512332
    33  H    5.191865   6.663964   5.878313   7.869532   8.458038
    34  H    5.738763   6.040565   4.986219   7.010709   7.839722
    35  H    5.985599   6.079183   4.922476   6.975499   7.853651
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.637606   0.000000
    28  H    1.650196   1.632291   0.000000
    29  C    4.317461   3.708247   3.224873   0.000000
    30  N    5.722239   5.357862   4.272283   2.400070   0.000000
    31  O    3.609951   2.853617   2.273771   1.213349   2.621039
    32  O    4.533014   3.831426   3.835828   1.296842   3.606578
    33  H    5.356934   4.762926   4.706549   1.884630   3.822355
    34  H    6.128047   5.998473   4.733322   3.207000   1.013334
    35  H    6.549655   6.002217   5.049739   2.939332   1.014761
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160756   0.000000
    33  H    2.974376   0.959682   0.000000
    34  H    3.428759   4.387104   4.524584   0.000000
    35  H    3.195450   4.027095   4.155011   1.627319   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.91D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.408970   -1.849054   -0.113639
      2          6           0        3.286722   -1.031478    0.490251
      3          1           0        4.611833   -2.709968    0.509732
      4          1           0        5.322236   -1.267277   -0.152636
      5          1           0        4.167483   -2.183493   -1.116254
      6          1           0        3.540635   -0.722249    1.496716
      7          6           0       -4.271289   -1.301705   -0.173855
      8          6           0       -2.931020   -0.898139    0.414559
      9          1           0       -4.316072   -1.073207   -1.232909
     10          1           0       -5.077866   -0.796096    0.338763
     11          1           0       -4.440157   -2.368580   -0.043401
     12          1           0       -2.896624   -1.219470    1.452994
     13         29           0       -0.517288    0.859881   -0.042733
     14         17           0       -0.360406    2.983151    0.486731
     15          8           0       -0.273396    0.029397    2.218404
     16          8           0       -0.884621    1.097608   -2.095118
     17          1           0       -0.731042    1.966524   -2.464183
     18          1           0       -0.164738    0.532807   -2.368476
     19          1           0        0.681238   -0.040705    2.313347
     20          1           0       -0.618018   -0.725531    1.839932
     21          7           0        2.043647   -1.850104    0.608535
     22          6           0        2.895917    0.226874   -0.270720
     23          8           0        1.763292    0.501417   -0.451082
     24          8           0        3.832927    1.018864   -0.704293
     25          1           0        4.708904    0.664654   -0.607751
     26          1           0        2.113365   -2.526408    1.360850
     27          1           0        1.846527   -2.361451   -0.246427
     28          1           0        1.242032   -1.249213    0.784050
     29          6           0       -1.787885   -1.625189   -0.254242
     30          7           0       -2.615783    0.539238    0.370400
     31          8           0       -0.705429   -1.091375   -0.378928
     32          8           0       -1.931202   -2.848372   -0.660545
     33          1           0       -2.837556   -3.154886   -0.585978
     34          1           0       -2.905118    0.988005    1.231643
     35          1           0       -3.134915    0.984317   -0.379365
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5096044      0.2802043      0.2154599
 Leave Link  202 at Mon Mar  8 18:30:19 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1976.1112112246 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2552
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.96D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.90%
 GePol: Cavity surface area                          =    337.285 Ang**2
 GePol: Cavity volume                                =    359.955 Ang**3
 Leave Link  301 at Mon Mar  8 18:30:19 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.11D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   542   542   542   542 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 18:30:20 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 18:30:20 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.003537    0.000220   -0.000277 Ang=   0.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.74087747434    
 Leave Link  401 at Mon Mar  8 18:30:31 2021, MaxMem=   805306368 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19538112.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2540.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.23D-15 for   1404     55.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2540.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.02D-11 for   2106   2075.
 E= -2901.14165963572    
 DIIS: error= 3.48D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.14165963572     IErMin= 1 ErrMin= 3.48D-03
 ErrMax= 3.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-02 BMatP= 3.89D-02
 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.48D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=     0.422 Goal=   None    Shift=    0.000
 GapD=    0.422 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.03D-03 MaxDP=8.01D-02              OVMax= 2.11D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.03D-03    CP:  9.95D-01
 E= -2901.15147655856     Delta-E=       -0.009816922840 Rises=F Damp=F
 DIIS: error= 5.63D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.15147655856     IErMin= 2 ErrMin= 5.63D-04
 ErrMax= 5.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 3.89D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03
 Coeff-Com: -0.832D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.827D-01 0.108D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.62D-04 MaxDP=1.32D-02 DE=-9.82D-03 OVMax= 6.21D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  9.93D-01  1.09D+00
 E= -2901.15172146221     Delta-E=       -0.000244903656 Rises=F Damp=F
 DIIS: error= 4.97D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.15172146221     IErMin= 3 ErrMin= 4.97D-04
 ErrMax= 4.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-04 BMatP= 1.20D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03
 Coeff-Com: -0.617D-01 0.546D+00 0.516D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.614D-01 0.543D+00 0.518D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.50D-05 MaxDP=5.80D-03 DE=-2.45D-04 OVMax= 2.36D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.50D-05    CP:  9.94D-01  1.09D+00  8.07D-01
 E= -2901.15185412239     Delta-E=       -0.000132660177 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.15185412239     IErMin= 4 ErrMin= 1.86D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-05 BMatP= 9.31D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com: -0.865D-02 0.395D-01 0.165D+00 0.805D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.863D-02 0.394D-01 0.164D+00 0.805D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=6.71D-04 DE=-1.33D-04 OVMax= 1.23D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.95D-06    CP:  9.94D-01  1.09D+00  8.41D-01  1.04D+00
 E= -2901.15186224817     Delta-E=       -0.000008125781 Rises=F Damp=F
 DIIS: error= 1.80D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.15186224817     IErMin= 5 ErrMin= 1.80D-04
 ErrMax= 1.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 4.49D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
 Coeff-Com:  0.463D-02-0.655D-01 0.217D-01 0.506D+00 0.533D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.462D-02-0.654D-01 0.216D-01 0.505D+00 0.534D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=7.08D-06 MaxDP=5.74D-04 DE=-8.13D-06 OVMax= 9.97D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.26D-06    CP:  9.94D-01  1.09D+00  8.74D-01  1.02D+00  1.03D+00
 E= -2901.15186718530     Delta-E=       -0.000004937125 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.15186718530     IErMin= 6 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 2.45D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com:  0.168D-02-0.186D-01-0.899D-02 0.202D-01 0.117D+00 0.888D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.168D-02-0.185D-01-0.897D-02 0.202D-01 0.117D+00 0.888D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.39D-06 MaxDP=2.87D-04 DE=-4.94D-06 OVMax= 1.19D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.55D-06    CP:  9.94D-01  1.09D+00  8.82D-01  1.04D+00  1.12D+00
                    CP:  1.32D+00
 E= -2901.15187076039     Delta-E=       -0.000003575089 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.15187076039     IErMin= 7 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 2.52D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com: -0.794D-03 0.130D-01-0.639D-02-0.135D+00-0.105D+00 0.256D+00
 Coeff-Com:  0.978D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.793D-03 0.129D-01-0.638D-02-0.135D+00-0.105D+00 0.255D+00
 Coeff:      0.978D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.53D-06 MaxDP=3.54D-04 DE=-3.58D-06 OVMax= 1.41D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.86D-06    CP:  9.94D-01  1.09D+00  8.85D-01  1.04D+00  1.25D+00
                    CP:  1.60D+00  1.86D+00
 E= -2901.15187480592     Delta-E=       -0.000004045534 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.15187480592     IErMin= 8 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 2.00D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.308D-02 0.372D-01 0.131D-01-0.105D+00-0.232D+00-0.111D+01
 Coeff-Com:  0.479D+00 0.192D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.307D-02 0.371D-01 0.131D-01-0.105D+00-0.231D+00-0.110D+01
 Coeff:      0.478D+00 0.192D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.72D-06 MaxDP=1.03D-03 DE=-4.05D-06 OVMax= 3.92D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.27D-06    CP:  9.94D-01  1.09D+00  8.91D-01  1.04D+00  1.50D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00
 E= -2901.15188467730     Delta-E=       -0.000009871376 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.15188467730     IErMin= 9 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.72D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.139D-03-0.843D-02 0.124D-01 0.175D+00 0.801D-01-0.546D+00
 Coeff-Com: -0.156D+01 0.270D+00 0.258D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.139D-03-0.842D-02 0.124D-01 0.175D+00 0.800D-01-0.545D+00
 Coeff:     -0.156D+01 0.270D+00 0.257D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.19D-05 MaxDP=2.43D-03 DE=-9.87D-06 OVMax= 8.75D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  9.94D-01  1.09D+00  9.03D-01  1.07D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.15189861454     Delta-E=       -0.000013937241 Rises=F Damp=F
 DIIS: error= 4.68D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.15189861454     IErMin=10 ErrMin= 4.68D-05
 ErrMax= 4.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 1.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.169D-01-0.117D-02 0.101D+00 0.102D+00 0.236D+00
 Coeff-Com: -0.774D+00-0.657D+00 0.102D+01 0.992D+00
 Coeff:      0.113D-02-0.169D-01-0.117D-02 0.101D+00 0.102D+00 0.236D+00
 Coeff:     -0.774D+00-0.657D+00 0.102D+01 0.992D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=9.32D-06 MaxDP=1.07D-03 DE=-1.39D-05 OVMax= 3.60D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.73D-06    CP:  9.94D-01  1.09D+00  9.10D-01  1.08D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
 E= -2901.15190099886     Delta-E=       -0.000002384321 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.15190099886     IErMin=11 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 3.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-05 0.110D-02-0.289D-02-0.252D-01-0.267D-01 0.153D+00
 Coeff-Com:  0.289D+00-0.593D-01-0.552D+00 0.131D-01 0.121D+01
 Coeff:      0.485D-05 0.110D-02-0.289D-02-0.252D-01-0.267D-01 0.153D+00
 Coeff:      0.289D+00-0.593D-01-0.552D+00 0.131D-01 0.121D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.65D-06 MaxDP=3.15D-04 DE=-2.38D-06 OVMax= 8.92D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.81D-07    CP:  9.94D-01  1.09D+00  9.10D-01  1.09D+00  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.26D+00
 E= -2901.15190137572     Delta-E=       -0.000000376862 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.15190137572     IErMin=12 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-08 BMatP= 1.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-03 0.591D-02-0.121D-02-0.386D-01-0.539D-01 0.488D-02
 Coeff-Com:  0.334D+00 0.208D+00-0.567D+00-0.323D+00 0.556D+00 0.875D+00
 Coeff:     -0.357D-03 0.591D-02-0.121D-02-0.386D-01-0.539D-01 0.488D-02
 Coeff:      0.334D+00 0.208D+00-0.567D+00-0.323D+00 0.556D+00 0.875D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=1.80D-04 DE=-3.77D-07 OVMax= 5.18D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.08D-07    CP:  9.94D-01  1.09D+00  9.11D-01  1.10D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.43D+00  1.55D+00
 E= -2901.15190154133     Delta-E=       -0.000000165609 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.15190154133     IErMin=12 ErrMin= 1.40D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 6.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.165D-02-0.535D-05-0.797D-02-0.139D-01-0.198D-01
 Coeff-Com:  0.383D-01 0.760D-01-0.735D-01-0.893D-01-0.629D-01 0.290D+00
 Coeff-Com:  0.862D+00
 Coeff:     -0.109D-03 0.165D-02-0.535D-05-0.797D-02-0.139D-01-0.198D-01
 Coeff:      0.383D-01 0.760D-01-0.735D-01-0.893D-01-0.629D-01 0.290D+00
 Coeff:      0.862D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.70D-07 MaxDP=6.74D-05 DE=-1.66D-07 OVMax= 2.10D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  9.94D-01  1.09D+00  9.12D-01  1.10D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.49D+00  1.81D+00  1.31D+00
 E= -2901.15190161627     Delta-E=       -0.000000074938 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.15190161627     IErMin=14 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 3.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-03-0.275D-02 0.795D-03 0.136D-01 0.322D-01-0.288D-02
 Coeff-Com: -0.132D+00-0.125D+00 0.271D+00 0.176D+00-0.293D+00-0.692D+00
 Coeff-Com: -0.174D+00 0.193D+01
 Coeff:      0.165D-03-0.275D-02 0.795D-03 0.136D-01 0.322D-01-0.288D-02
 Coeff:     -0.132D+00-0.125D+00 0.271D+00 0.176D+00-0.293D+00-0.692D+00
 Coeff:     -0.174D+00 0.193D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.03D-04 DE=-7.49D-08 OVMax= 2.84D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.98D-07    CP:  9.94D-01  1.09D+00  9.12D-01  1.10D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.59D+00  2.37D+00  2.28D+00  2.78D+00
 E= -2901.15190174651     Delta-E=       -0.000000130243 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.15190174651     IErMin=15 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 2.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-04-0.132D-02 0.516D-03 0.588D-02 0.186D-01 0.664D-03
 Coeff-Com: -0.331D-01-0.749D-01 0.111D+00 0.720D-01-0.641D-01-0.441D+00
 Coeff-Com: -0.777D+00 0.625D+00 0.156D+01
 Coeff:      0.790D-04-0.132D-02 0.516D-03 0.588D-02 0.186D-01 0.664D-03
 Coeff:     -0.331D-01-0.749D-01 0.111D+00 0.720D-01-0.641D-01-0.441D+00
 Coeff:     -0.777D+00 0.625D+00 0.156D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.29D-04 DE=-1.30D-07 OVMax= 3.82D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.93D-07    CP:  9.94D-01  1.09D+00  9.13D-01  1.10D+00  2.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2901.15190186971     Delta-E=       -0.000000123202 Rises=F Damp=F
 DIIS: error= 7.74D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.15190186971     IErMin=16 ErrMin= 7.74D-06
 ErrMax= 7.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-09 BMatP= 1.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-04 0.111D-02-0.163D-03-0.406D-02-0.126D-01 0.344D-03
 Coeff-Com:  0.510D-01 0.550D-01-0.111D+00-0.966D-01 0.165D+00 0.421D+00
 Coeff-Com: -0.611D-01-0.153D+01 0.553D+00 0.157D+01
 Coeff:     -0.681D-04 0.111D-02-0.163D-03-0.406D-02-0.126D-01 0.344D-03
 Coeff:      0.510D-01 0.550D-01-0.111D+00-0.966D-01 0.165D+00 0.421D+00
 Coeff:     -0.611D-01-0.153D+01 0.553D+00 0.157D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.38D-04 DE=-1.23D-07 OVMax= 4.67D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  9.94D-01  1.09D+00  9.14D-01  1.09D+00  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00
 E= -2901.15190193934     Delta-E=       -0.000000069630 Rises=F Damp=F
 DIIS: error= 3.59D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.15190193934     IErMin=17 ErrMin= 3.59D-06
 ErrMax= 3.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 8.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-05 0.697D-04 0.143D-04-0.448D-03-0.142D-02-0.170D-02
 Coeff-Com: -0.739D-03 0.847D-02-0.158D-01-0.109D-01 0.523D-01 0.180D+00
 Coeff-Com:  0.166D+00-0.496D+00-0.265D+00 0.346D+00 0.104D+01
 Coeff:     -0.263D-05 0.697D-04 0.143D-04-0.448D-03-0.142D-02-0.170D-02
 Coeff:     -0.739D-03 0.847D-02-0.158D-01-0.109D-01 0.523D-01 0.180D+00
 Coeff:      0.166D+00-0.496D+00-0.265D+00 0.346D+00 0.104D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=4.55D-07 MaxDP=4.18D-05 DE=-6.96D-08 OVMax= 1.36D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  9.94D-01  1.09D+00  9.14D-01  1.09D+00  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.91D+00  1.28D+00
 E= -2901.15190194673     Delta-E=       -0.000000007386 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.15190194673     IErMin=18 ErrMin= 2.26D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-10 BMatP= 2.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-04-0.213D-03 0.122D-03 0.814D-03 0.304D-02-0.361D-02
 Coeff-Com: -0.117D-01-0.896D-02 0.255D-01 0.161D-01-0.370D-01-0.455D-01
 Coeff-Com:  0.674D-01 0.204D+00-0.177D+00-0.245D+00 0.223D+00 0.989D+00
 Coeff:      0.119D-04-0.213D-03 0.122D-03 0.814D-03 0.304D-02-0.361D-02
 Coeff:     -0.117D-01-0.896D-02 0.255D-01 0.161D-01-0.370D-01-0.455D-01
 Coeff:      0.674D-01 0.204D+00-0.177D+00-0.245D+00 0.223D+00 0.989D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=9.67D-06 DE=-7.39D-09 OVMax= 4.53D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.99D-08    CP:  9.94D-01  1.09D+00  9.14D-01  1.09D+00  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.37D+00  1.30D+00
 E= -2901.15190194808     Delta-E=       -0.000000001348 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.15190194808     IErMin=19 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 6.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.607D-05 0.735D-04-0.683D-05-0.130D-03-0.509D-03-0.528D-03
 Coeff-Com:  0.235D-02 0.229D-02 0.118D-02-0.145D-02-0.227D-01-0.495D-01
 Coeff-Com: -0.362D-01 0.148D+00 0.735D-01-0.104D+00-0.317D+00 0.167D-02
 Coeff-Com:  0.130D+01
 Coeff:     -0.607D-05 0.735D-04-0.683D-05-0.130D-03-0.509D-03-0.528D-03
 Coeff:      0.235D-02 0.229D-02 0.118D-02-0.145D-02-0.227D-01-0.495D-01
 Coeff:     -0.362D-01 0.148D+00 0.735D-01-0.104D+00-0.317D+00 0.167D-02
 Coeff:      0.130D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=7.45D-08 MaxDP=6.11D-06 DE=-1.35D-09 OVMax= 3.02D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.12D-08    CP:  9.94D-01  1.09D+00  9.14D-01  1.09D+00  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.41D+00  1.42D+00  2.03D+00
 E= -2901.15190194919     Delta-E=       -0.000000001113 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.15190194919     IErMin=20 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 4.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.797D-05 0.161D-03-0.178D-03-0.630D-03-0.313D-02 0.680D-02
 Coeff-Com:  0.953D-02 0.700D-02-0.280D-01-0.111D-01 0.516D-01 0.465D-01
 Coeff-Com: -0.807D-01-0.229D+00 0.173D+00 0.275D+00-0.164D+00-0.101D+01
 Coeff-Com: -0.238D+00 0.220D+01
 Coeff:     -0.797D-05 0.161D-03-0.178D-03-0.630D-03-0.313D-02 0.680D-02
 Coeff:      0.953D-02 0.700D-02-0.280D-01-0.111D-01 0.516D-01 0.465D-01
 Coeff:     -0.807D-01-0.229D+00 0.173D+00 0.275D+00-0.164D+00-0.101D+01
 Coeff:     -0.238D+00 0.220D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.02D-05 DE=-1.11D-09 OVMax= 5.05D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.15190195097     Delta-E=       -0.000000001779 Rises=F Damp=F
 DIIS: error= 9.47D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.15190195097     IErMin=20 ErrMin= 9.47D-07
 ErrMax= 9.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 3.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-04-0.566D-04-0.452D-03-0.703D-03 0.320D-02 0.408D-02
 Coeff-Com:  0.117D-03-0.159D-01-0.258D-02 0.518D-01 0.667D-01-0.132D-01
 Coeff-Com: -0.243D+00 0.183D-01 0.224D+00 0.190D+00-0.464D+00-0.121D+01
 Coeff-Com:  0.988D+00 0.140D+01
 Coeff:      0.247D-04-0.566D-04-0.452D-03-0.703D-03 0.320D-02 0.408D-02
 Coeff:      0.117D-03-0.159D-01-0.258D-02 0.518D-01 0.667D-01-0.132D-01
 Coeff:     -0.243D+00 0.183D-01 0.224D+00 0.190D+00-0.464D+00-0.121D+01
 Coeff:      0.988D+00 0.140D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.10D-05 DE=-1.78D-09 OVMax= 5.03D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.00D+00
 E= -2901.15190195195     Delta-E=       -0.000000000984 Rises=F Damp=F
 DIIS: error= 3.64D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.15190195195     IErMin=20 ErrMin= 3.64D-07
 ErrMax= 3.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.610D-04-0.284D-03 0.760D-03-0.254D-02 0.985D-03-0.109D-02
 Coeff-Com:  0.244D-02-0.848D-03-0.200D-02 0.940D-02 0.288D-01 0.543D-02
 Coeff-Com: -0.578D-01-0.344D-01 0.977D-01 0.238D+00-0.245D+00-0.529D+00
 Coeff-Com:  0.409D+00 0.108D+01
 Coeff:      0.610D-04-0.284D-03 0.760D-03-0.254D-02 0.985D-03-0.109D-02
 Coeff:      0.244D-02-0.848D-03-0.200D-02 0.940D-02 0.288D-01 0.543D-02
 Coeff:     -0.578D-01-0.344D-01 0.977D-01 0.238D+00-0.245D+00-0.529D+00
 Coeff:      0.409D+00 0.108D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.11D-08 MaxDP=4.99D-06 DE=-9.84D-10 OVMax= 2.18D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.00D+00  1.44D+00
 E= -2901.15190195198     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 9.38D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.15190195198     IErMin=20 ErrMin= 9.38D-08
 ErrMax= 9.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-12 BMatP= 4.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-04 0.747D-04-0.808D-03-0.703D-03-0.584D-04 0.399D-02
 Coeff-Com: -0.170D-03-0.133D-01-0.121D-01 0.120D-01 0.528D-01-0.184D-01
 Coeff-Com: -0.524D-01-0.197D-01 0.149D+00 0.208D+00-0.318D+00-0.247D+00
 Coeff-Com:  0.220D+00 0.104D+01
 Coeff:     -0.292D-04 0.747D-04-0.808D-03-0.703D-03-0.584D-04 0.399D-02
 Coeff:     -0.170D-03-0.133D-01-0.121D-01 0.120D-01 0.528D-01-0.184D-01
 Coeff:     -0.524D-01-0.197D-01 0.149D+00 0.208D+00-0.318D+00-0.247D+00
 Coeff:      0.220D+00 0.104D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=1.51D-06 DE=-2.73D-11 OVMax= 6.65D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.36D-09    CP:  1.00D+00  1.56D+00  1.44D+00
 E= -2901.15190195200     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.18D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.15190195200     IErMin=20 ErrMin= 3.18D-08
 ErrMax= 3.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 9.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-05 0.805D-04-0.747D-03-0.464D-03 0.206D-02 0.111D-02
 Coeff-Com: -0.587D-02-0.889D-02 0.161D-02 0.283D-01-0.537D-02-0.233D-01
 Coeff-Com: -0.797D-02 0.530D-01 0.922D-01-0.811D-01-0.135D+00-0.619D-01
 Coeff-Com:  0.359D+00 0.793D+00
 Coeff:      0.119D-05 0.805D-04-0.747D-03-0.464D-03 0.206D-02 0.111D-02
 Coeff:     -0.587D-02-0.889D-02 0.161D-02 0.283D-01-0.537D-02-0.233D-01
 Coeff:     -0.797D-02 0.530D-01 0.922D-01-0.811D-01-0.135D+00-0.619D-01
 Coeff:      0.359D+00 0.793D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.32D-09 MaxDP=8.01D-07 DE=-1.46D-11 OVMax= 1.45D-06

 Error on total polarization charges =  0.01180
 SCF Done:  E(UBHandHLYP) =  -2901.15190195     A.U. after   24 cycles
            NFock= 24  Conv=0.63D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.897218393071D+03 PE=-1.080362232780D+04 EE= 3.029140821553D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon Mar  8 19:00:34 2021, MaxMem=   805306368 cpu:      7209.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Mon Mar  8 19:00:43 2021, MaxMem=   805306368 cpu:        33.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 19:00:43 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 19:03:10 2021, MaxMem=   805306368 cpu:       588.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.18502918D+00-7.41945085D+00 3.85245412D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001151048   -0.000814907   -0.001063718
      2        6          -0.000880747   -0.000113784   -0.000949182
      3        1          -0.000414606    0.000442213    0.000322150
      4        1          -0.000492053    0.000233184    0.000422802
      5        1           0.000098339   -0.000334339   -0.000012581
      6        1          -0.001350866   -0.001916766    0.000689140
      7        6           0.000979861    0.001909651   -0.000564160
      8        6           0.003245971   -0.001810263   -0.002154770
      9        1           0.001687777    0.000003722    0.000101502
     10        1           0.000486599   -0.001227280    0.000404217
     11        1           0.003089062   -0.000140659    0.000779695
     12        1          -0.000095161    0.000412727    0.000119328
     13       29           0.014095521   -0.000206358    0.009056081
     14       17           0.000945344   -0.005485911    0.001193328
     15        8           0.007390853   -0.056149435    0.010147854
     16        8          -0.005963663    0.000071548    0.000886419
     17        1          -0.002018123    0.000174852   -0.000341990
     18        1           0.001789585   -0.001629259   -0.013524156
     19        1           0.010369772    0.010422087    0.007978099
     20        1          -0.018671491    0.045327572   -0.007864947
     21        7          -0.001254343   -0.002681610    0.000176987
     22        6          -0.032112767   -0.012693435    0.001067794
     23        8           0.043468171    0.020631628   -0.002048011
     24        8           0.001652285    0.000151215   -0.001266282
     25        1          -0.007081405   -0.003654097    0.001962265
     26        1          -0.000786283    0.000466218    0.000617043
     27        1           0.000924257    0.000853979   -0.000153553
     28        1          -0.007371812    0.003498171   -0.004367690
     29        6           0.003819030    0.019701774   -0.002504766
     30        7           0.005345402    0.006757525    0.002338903
     31        8          -0.014939657   -0.014135883   -0.002105520
     32        8           0.003539674   -0.007451624    0.001804833
     33        1          -0.002914140   -0.000428644    0.000489372
     34        1          -0.001874264    0.000849929   -0.005081651
     35        1          -0.003555075   -0.001033740    0.003445166
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.056149435 RMS     0.010411506
 Leave Link  716 at Mon Mar  8 19:03:10 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   2 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    1    2
 ITU=  0  0
     Eigenvalues ---   -0.08888  -0.02663  -0.00695  -0.00259  -0.00176
     Eigenvalues ---   -0.00113  -0.00031  -0.00008   0.00016   0.00029
     Eigenvalues ---    0.00110   0.00157   0.00181   0.00214   0.00235
     Eigenvalues ---    0.00345   0.00417   0.00429   0.00505   0.00568
     Eigenvalues ---    0.00703   0.00794   0.00914   0.01162   0.01481
     Eigenvalues ---    0.01592   0.01675   0.01746   0.01834   0.02219
     Eigenvalues ---    0.02314   0.02805   0.03118   0.03434   0.04147
     Eigenvalues ---    0.04206   0.04798   0.04982   0.05029   0.05524
     Eigenvalues ---    0.05859   0.06099   0.06577   0.07070   0.07426
     Eigenvalues ---    0.08537   0.08655   0.08747   0.09367   0.09995
     Eigenvalues ---    0.11167   0.11450   0.12101   0.12669   0.12780
     Eigenvalues ---    0.13424   0.14727   0.15497   0.16130   0.16993
     Eigenvalues ---    0.17163   0.17333   0.18160   0.21874   0.22672
     Eigenvalues ---    0.24747   0.26186   0.28578   0.28757   0.30837
     Eigenvalues ---    0.31958   0.34238   0.48561   0.52446   0.53445
     Eigenvalues ---    0.54654   0.72244   0.73463   0.80240   0.81660
     Eigenvalues ---    0.83625   0.86731   0.88427   0.90501   0.93588
     Eigenvalues ---    0.94516   0.95540   0.96712   0.99376   1.00109
     Eigenvalues ---    1.11815   1.14862   1.16381   1.24774   1.28320
     Eigenvalues ---    1.31851   1.62956   1.85033   1.97946
 Eigenvalue     1 is  -8.89D-02 should be greater than     0.000000 Eigenvector:
                          Z15       Z20       Y15       Y20       X15
   1                    0.56773  -0.55012   0.39755  -0.34837  -0.16971
                          X19       Z13       Y19       Z16       Z14
   1                    0.13720  -0.11372  -0.09476  -0.05713  -0.05624
 Eigenvalue     2 is  -2.66D-02 should be greater than     0.000000 Eigenvector:
                          X20       X19       Z19       X15       Z15
   1                    0.73950  -0.38917  -0.32520  -0.21682   0.19289
                          Y19       Z20       Y15       Z23       Y20
   1                    0.17466   0.16801  -0.13032   0.10457  -0.05425
 Eigenvalue     3 is  -6.95D-03 should be greater than     0.000000 Eigenvector:
                          Z23       Z25       Y19       Z19       Y25
   1                    0.63631  -0.40867  -0.29447  -0.28687   0.19865
                          X23       X20       Z24       Y23       Z22
   1                    0.17047  -0.15479  -0.13755  -0.13643   0.13264
 Eigenvalue     4 is  -2.59D-03 should be greater than     0.000000 Eigenvector:
                          Y18       X18       Z19       X16       Y19
   1                    0.52453   0.32471   0.29920   0.26369   0.26157
                          Y16       X13       Z18       Y17       Y15
   1                    0.17129  -0.15649  -0.14201   0.13514   0.13494
 Eigenvalue     5 is  -1.76D-03 should be greater than     0.000000 Eigenvector:
                          Z25       Y18       Z19       Y19       Z24
   1                    0.39232   0.37027  -0.36679  -0.33546   0.25743
                          X18       X16       Y25       Y15       Y20
   1                    0.22596   0.18382  -0.16156  -0.15634  -0.13282
 Eigenvalue     6 is  -1.13D-03 should be greater than     0.000000 Eigenvector:
                          Y18       X25       X24       Y23       X17
   1                    0.35253  -0.31396  -0.27389  -0.26813  -0.18884
                          Z28       X26       Y3        Y10       X14
   1                   -0.18423   0.17607   0.17491   0.15670   0.15407
 Eigenvalue     7 is  -3.10D-04 should be greater than     0.000000 Eigenvector:
                          X17       X18       Y18       X16       Z17
   1                    0.45920   0.33185  -0.28596   0.28585   0.19038
                          Z3        Z4        Z18       Z10       Z1
   1                    0.17064   0.15424  -0.14194   0.13881   0.13135
 Eigenvalue     8 is  -7.75D-05 should be greater than     0.000000 Eigenvector:
                          Z25       Z3        X5        X27       Z24
   1                    0.24882  -0.24240   0.24059   0.23134   0.22575
                          Z4        Y3        Z11       Y4        Z1
   1                   -0.20731   0.20713   0.18831   0.18506  -0.16289
 RFO step:  Lambda=-9.89540763D-02 EMin=-8.88838182D-02
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.310
 TrRot=  0.003201 -0.002486 -0.000622 -0.164862  0.000274  0.164816
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.83340  -0.00115   0.00000  -0.00532  -0.00237  -7.83577
    Y1       -3.02623  -0.00081   0.00000   0.00193  -0.00018  -3.02640
    Z1       -0.40208  -0.00106   0.00000  -0.00376  -0.00240  -0.40448
    X2       -5.23238  -0.00088   0.00000  -0.00649  -0.00322  -5.23559
    Y2       -3.00710  -0.00011   0.00000   0.00303   0.00075  -3.00634
    Z2        0.79005  -0.00095   0.00000  -0.00299  -0.00233   0.78772
    X3       -9.12253  -0.00041   0.00000  -0.00437  -0.00106  -9.12359
    Y3       -1.91356   0.00044   0.00000   0.00238   0.00029  -1.91327
    Z3        0.72997   0.00032   0.00000  -0.00278  -0.00102   0.72895
    X4       -8.58195  -0.00049   0.00000  -0.00421  -0.00136  -8.58331
    Y4       -4.93136   0.00023   0.00000   0.00185  -0.00021  -4.93158
    Z4       -0.45419   0.00042   0.00000  -0.00186  -0.00038  -0.45457
    X5       -7.79859   0.00010   0.00000  -0.00267  -0.00020  -7.79879
    Y5       -2.28288  -0.00033   0.00000   0.00193  -0.00010  -2.28298
    Z5       -2.31091  -0.00001   0.00000  -0.00321  -0.00183  -2.31274
    X6       -5.31432  -0.00135   0.00000  -0.00619  -0.00243  -5.31675
    Y6       -3.72559  -0.00192   0.00000  -0.00157  -0.00393  -3.72952
    Z6        2.70477   0.00069   0.00000  -0.00321  -0.00256   2.70222
    X7        6.04526   0.00098   0.00000  -0.00088   0.00247   6.04773
    Y7        5.77912   0.00191   0.00000   0.00142  -0.00133   5.77779
    Z7       -0.41196  -0.00056   0.00000  -0.00197  -0.00396  -0.41592
    X8        4.42292   0.00325   0.00000  -0.00270   0.00086   4.42378
    Y8        3.69447  -0.00181   0.00000   0.00096  -0.00176   3.69271
    Z8        0.70833  -0.00215   0.00000  -0.00565  -0.00730   0.70103
    X9        6.40659   0.00169   0.00000   0.00250   0.00530   6.41189
    Y9        5.44162   0.00000   0.00000   0.00002  -0.00266   5.43896
    Z9       -2.40053   0.00010   0.00000  -0.00107  -0.00318  -2.40371
   X10        7.82070   0.00049   0.00000  -0.00179   0.00184   7.82254
   Y10        5.92100  -0.00123   0.00000  -0.00563  -0.00850   5.91250
   Z10        0.58914   0.00040   0.00000   0.00101  -0.00146   0.58769
   X11        5.11387   0.00309   0.00000   0.00419   0.00768   5.12155
   Y11        7.60182  -0.00014   0.00000   0.00207  -0.00064   7.60119
   Z11       -0.21825   0.00078   0.00000   0.00008  -0.00158  -0.21983
   X12        3.97515  -0.00010   0.00000  -0.00501  -0.00090   3.97425
   Y12        4.18464   0.00041   0.00000   0.00066  -0.00213   4.18251
   Z12        2.65333   0.00012   0.00000  -0.00542  -0.00693   2.64640
   X13        2.70237   0.01410   0.00000   0.00511   0.00823   2.71060
   Y13       -1.69029  -0.00021   0.00000   0.00821   0.00560  -1.68469
   Z13       -0.08735   0.00906   0.00000   0.04094   0.03951  -0.04783
   X14        4.80077   0.00095   0.00000   0.00157   0.00481   4.80558
   Y14       -5.09034  -0.00549   0.00000  -0.01230  -0.01506  -5.10540
   Z14        1.01932   0.00119   0.00000   0.01636   0.01421   1.03352
   X15        1.32379   0.00739   0.00000   0.07962   0.08387   1.40766
   Y15       -0.61084  -0.05615   0.00000  -0.07990  -0.08263  -0.69346
   Z15        4.13967   0.01015   0.00000  -0.14977  -0.15081   3.98886
   X16        3.60370  -0.00596   0.00000  -0.00589  -0.00383   3.59987
   Y16       -1.71924   0.00007   0.00000  -0.00171  -0.00419  -1.72343
   Z16       -3.94905   0.00089   0.00000   0.01215   0.01048  -3.93858
   X17        4.34746  -0.00202   0.00000  -0.00121   0.00060   4.34806
   Y17       -3.23102   0.00017   0.00000   0.00450   0.00202  -3.22899
   Z17       -4.60343  -0.00034   0.00000   0.00259   0.00065  -4.60278
   X18        1.88621   0.00179   0.00000   0.00897   0.01087   1.89708
   Y18       -1.66574  -0.00163   0.00000   0.01199   0.00962  -1.65612
   Z18       -4.50043  -0.01352   0.00000  -0.03013  -0.03134  -4.53178
   X19       -0.21681   0.01037   0.00000   0.03553   0.03984  -0.17697
   Y19       -1.56091   0.01042   0.00000  -0.00337  -0.00605  -1.56696
   Z19        4.30709   0.00798   0.00000   0.06129   0.06065   4.36774
   X20        1.02626  -0.01867   0.00000  -0.13957  -0.13538   0.89088
   Y20        0.91213   0.04533   0.00000   0.09711   0.09442   1.00655
   Z20        3.38939  -0.00786   0.00000   0.11434   0.11352   3.50291
   X21       -4.24562  -0.00125   0.00000  -0.00975  -0.00630  -4.25193
   Y21       -0.37074  -0.00268   0.00000   0.00189  -0.00045  -0.37118
   Z21        0.98280   0.00018   0.00000   0.00114   0.00165   0.98445
   X22       -3.20955  -0.03211   0.00000  -0.00070   0.00213  -3.20741
   Y22       -4.52327  -0.01269   0.00000   0.00528   0.00297  -4.52030
   Z22       -0.58009   0.00107   0.00000   0.00309   0.00313  -0.57695
   X23       -1.16669   0.04347   0.00000   0.01864   0.02144  -1.14525
   Y23       -3.69094   0.02063   0.00000   0.00240   0.00001  -3.69093
   Z23       -0.89692  -0.00205   0.00000   0.03934   0.03887  -0.85806
   X24       -3.74637   0.00165   0.00000  -0.00381  -0.00129  -3.74767
   Y24       -6.79022   0.00015   0.00000   0.01110   0.00885  -6.78137
   Z24       -1.36709  -0.00127   0.00000  -0.01152  -0.01143  -1.37852
   X25       -5.48229  -0.00708   0.00000  -0.00819  -0.00565  -5.48794
   Y25       -7.21867  -0.00365   0.00000   0.01086   0.00869  -7.20999
   Z25       -1.21039   0.00196   0.00000  -0.02217  -0.02163  -1.23202
   X26       -5.13099  -0.00079   0.00000  -0.00868  -0.00481  -5.13581
   Y26        0.61238   0.00047   0.00000   0.00166  -0.00069   0.61169
   Z26        2.36897   0.00062   0.00000   0.00203   0.00282   2.37179
   X27       -4.48054   0.00092   0.00000  -0.00135   0.00171  -4.47883
   Y27        0.59898   0.00085   0.00000   0.00479   0.00254   0.60152
   Z27       -0.65649  -0.00015   0.00000   0.00194   0.00255  -0.65394
   X28       -2.35951  -0.00737   0.00000  -0.01070  -0.00715  -2.36666
   Y28       -0.39210   0.00350   0.00000   0.00109  -0.00134  -0.39344
   Z28        1.35190  -0.00437   0.00000  -0.00060  -0.00060   1.35130
   X29        1.89289   0.00382   0.00000  -0.00553  -0.00234   1.89055
   Y29        3.51146   0.01970   0.00000   0.00095  -0.00159   3.50987
   Z29       -0.60200  -0.00250   0.00000  -0.00793  -0.00891  -0.61091
   X30        5.53880   0.00535   0.00000   0.00216   0.00560   5.54440
   Y30        1.14604   0.00676   0.00000   0.01060   0.00783   1.15387
   Z30        0.69517   0.00234   0.00000  -0.00063  -0.00270   0.69247
   X31        0.83563  -0.01494   0.00000  -0.01526  -0.01221   0.82342
   Y31        1.48857  -0.01414   0.00000   0.00071  -0.00178   1.48679
   Z31       -0.81991  -0.00211   0.00000  -0.00675  -0.00752  -0.82743
   X32        0.76870   0.00354   0.00000  -0.00306   0.00001   0.76871
   Y32        5.52535  -0.00745   0.00000  -0.00095  -0.00341   5.52194
   Z32       -1.43040   0.00180   0.00000  -0.00730  -0.00788  -1.43829
   X33        1.81103  -0.00291   0.00000  -0.00769  -0.00452   1.80651
   Y33        7.00343  -0.00043   0.00000   0.00072  -0.00179   7.00164
   Z33       -1.29718   0.00049   0.00000  -0.00175  -0.00255  -1.29973
   X34        6.44758  -0.00187   0.00000  -0.00493  -0.00106   6.44653
   Y34        0.81265   0.00085   0.00000   0.00327   0.00038   0.81304
   Z34        2.34741  -0.00508   0.00000  -0.00278  -0.00510   2.34231
   X35        6.85429  -0.00356   0.00000  -0.00423  -0.00117   6.85312
   Y35        1.01569  -0.00103   0.00000  -0.00080  -0.00358   1.01212
   Z35       -0.69399   0.00345   0.00000  -0.00020  -0.00262  -0.69661
         Item               Value     Threshold  Converged?
 Maximum Force            0.056149     0.000450     NO 
 RMS     Force            0.010412     0.000300     NO 
 Maximum Displacement     0.150806     0.001800     NO 
 RMS     Displacement     0.029170     0.001200     NO 
 Predicted change in Energy=-1.515738D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 19:03:10 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.146511   -1.601503   -0.214039
      2          6           0       -2.770557   -1.590888    0.416845
      3          1           0       -4.827997   -1.012459    0.385743
      4          1           0       -4.542091   -2.609678   -0.240548
      5          1           0       -4.126943   -1.208099   -1.223851
      6          1           0       -2.813503   -1.973577    1.429952
      7          6           0        3.200321    3.057474   -0.220096
      8          6           0        2.340962    1.954099    0.370969
      9          1           0        3.393024    2.878174   -1.271991
     10          1           0        4.139511    3.128761    0.310991
     11          1           0        2.710206    4.022374   -0.116329
     12          1           0        2.103082    2.213289    1.400413
     13         29           0        1.434385   -0.891500   -0.025313
     14         17           0        2.543001   -2.701661    0.546916
     15          8           0        0.744901   -0.366965    2.110814
     16          8           0        1.904970   -0.912000   -2.084205
     17          1           0        2.300893   -1.708710   -2.435687
     18          1           0        1.003893   -0.876383   -2.398112
     19          1           0       -0.093651   -0.829201    2.311307
     20          1           0        0.471435    0.532643    1.853661
     21          7           0       -2.250022   -0.196420    0.520950
     22          6           0       -1.697289   -2.392042   -0.305311
     23          8           0       -0.606040   -1.953159   -0.454064
     24          8           0       -1.983181   -3.588544   -0.729484
     25          1           0       -2.904094   -3.815362   -0.651959
     26          1           0       -2.717753    0.323690    1.255097
     27          1           0       -2.370094    0.318312   -0.346051
     28          1           0       -1.252382   -0.208199    0.715080
     29          6           0        1.000438    1.857341   -0.323280
     30          7           0        2.933971    0.610604    0.366439
     31          8           0        0.435733    0.786776   -0.437858
     32          8           0        0.406785    2.922086   -0.761108
     33          1           0        0.955966    3.705109   -0.687785
     34          1           0        3.411356    0.430240    1.239497
     35          1           0        3.626515    0.535589   -0.368633
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513729   0.000000
     3  H    1.082190   2.137430   0.000000
     4  H    1.083329   2.146725   1.739279   0.000000
     5  H    1.083915   2.162913   1.766506   1.761720   0.000000
     6  H    2.148966   1.083827   2.464205   2.486607   3.058391
     7  C    8.699543   7.593705   9.021380   9.594893   8.537648
     8  C    7.421041   6.220665   7.758522   8.281210   7.374059
     9  H    8.833536   7.798360   9.245015   9.702909   8.558613
    10  H    9.555585   8.368711   9.877828  10.421328   9.460357
    11  H    8.868603   7.863317   9.078884   9.828294   8.679347
    12  H    7.497766   6.260314   7.711994   8.373296   7.576666
    13  Cu   5.629043   4.285579   6.277024   6.222277   5.697816
    14  Cl   6.821948   5.429976   7.563795   7.129312   7.060772
    15  O    5.554722   4.089739   5.869389   6.205720   5.963419
    16  O    6.371292   5.345718   7.172418   6.917065   6.100153
    17  H    6.820281   5.819831   7.698461   7.242708   6.560201
    18  H    5.641155   4.762455   6.463691   6.198172   5.273936
    19  H    4.837303   3.366746   5.114237   5.428691   5.376649
    20  H    5.491393   4.133321   5.711927   6.276571   5.800547
    21  N    2.472071   1.492091   2.707426   3.414275   2.755115
    22  C    2.575260   1.521598   3.490291   2.853849   2.854585
    23  O    3.565979   2.361113   4.406258   3.996136   3.680278
    24  O    2.982282   2.434062   3.996614   2.783030   3.241394
    25  H    2.576148   2.471529   3.554503   2.075082   2.936025
    26  H    2.811775   2.090709   2.644655   3.764281   3.236878
    27  H    2.618926   2.094619   2.889249   3.647167   2.487364
    28  H    3.343732   2.075001   3.679717   4.183600   3.608650
    29  C    6.202146   5.163184   6.535221   7.119040   6.041356
    30  N    7.440672   6.114798   7.929871   8.162730   7.462789
    31  O    5.172130   4.082168   5.623381   6.029391   5.041361
    32  O    6.441633   5.643581   6.648221   7.440616   6.150386
    33  H    7.376980   6.569229   7.540699   8.384819   7.089636
    34  H    7.960031   6.555743   8.408164   8.642277   8.098036
    35  H    8.062939   6.786856   8.628111   8.754155   7.992994
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.012504   0.000000
     8  C    6.566323   1.518319   0.000000
     9  H    8.328323   1.084327   2.158718   0.000000
    10  H    8.696569   1.081301   2.149000   1.768012   0.000000
    11  H    8.297818   1.087205   2.156748   1.763799   1.738983
    12  H    6.457826   2.131346   1.087898   3.041014   2.484346
    13  Cu   4.618792   4.330227   3.012699   4.427292   4.857293
    14  Cl   5.477407   5.847052   4.663463   5.930053   6.049655
    15  O    3.963208   4.815497   3.310862   5.383943   5.194500
    16  O    5.978314   4.572697   3.799012   4.152037   5.201719
    17  H    6.416414   5.332384   4.614661   4.856587   5.858829
    18  H    5.516377   5.004326   4.179378   4.590511   5.763030
    19  H    3.079607   5.688980   4.176004   6.224271   6.130773
    20  H    4.153491   4.257001   2.777417   4.879231   4.751256
    21  N    2.074146   6.390870   5.071920   6.671712   7.206042
    22  C    2.105275   7.327419   5.971078   7.390598   8.057749
    23  O    2.902210   6.296790   4.963081   6.324816   6.995103
    24  O    2.821474   8.443798   7.115484   8.427119   9.148340
    25  H    2.781139   9.202514   7.864076   9.210948   9.937831
    26  H    2.305901   6.683814   5.387998   7.088946   7.468723
    27  H    2.933181   6.208736   5.038251   6.373680   7.120764
    28  H    2.462661   5.600512   4.207858   5.920637   6.353825
    29  C    5.682948   2.508078   1.512729   2.768867   3.445662
    30  N    6.390814   2.530244   1.468557   2.834970   2.792402
    31  O    4.654653   3.584193   2.376288   3.716893   4.445631
    32  O    6.256078   2.848661   2.441237   3.029943   3.889133
    33  H    7.137309   2.382288   2.470873   2.639010   3.385955
    34  H    6.675588   3.012857   2.054807   3.507177   2.945224
    35  H    7.141754   2.561954   2.052274   2.521563   2.729394
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.437601   0.000000
    13  Cu   5.077614   3.481316   0.000000
    14  Cl   6.758736   5.007866   2.198445   0.000000
    15  O    5.299895   3.001172   2.305116   3.336127   0.000000
    16  O    5.372987   4.685002   2.112086   3.245423   4.386457
    17  H    6.196151   5.489706   2.688600   3.152855   4.989194
    18  H    5.667086   5.018275   2.411582   3.791265   4.544997
    19  H    6.106784   3.861619   2.792591   3.683899   0.978279
    20  H    4.590336   2.385848   2.546762   4.057054   0.974785
    21  N    6.542799   5.052689   3.788984   5.408325   3.395043
    22  C    7.785015   6.209781   3.483879   4.336153   3.987843
    23  O    6.842408   5.304499   2.339719   3.388020   3.304489
    24  O    8.962696   7.409134   4.410177   4.785612   5.088054
    25  H    9.655950   8.101152   5.269161   5.687572   5.730578
    26  H    6.709979   5.179975   4.511805   6.109812   3.633074
    27  H    6.291447   5.162400   4.005070   5.835763   4.026039
    28  H    5.855860   4.194332   2.869460   4.544289   2.441807
    29  C    2.766497   2.076931   2.798789   4.890935   3.307211
    30  N    3.453015   2.080403   2.158366   3.340140   2.964879
    31  O    3.968086   2.862557   1.996023   4.192797   2.814681
    32  O    2.632893   2.837603   4.017561   6.156369   4.379510
    33  H    1.872052   2.811045   4.668680   6.714900   4.945553
    34  H    3.902987   2.217372   2.693539   3.323028   2.916283
    35  H    3.613994   2.874900   2.638159   3.534405   3.907167
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.956578   0.000000
    18  H    0.954854   1.541554   0.000000
    19  H    4.829272   5.389000   4.835851   0.000000
    20  H    4.432697   5.173885   4.510703   1.543820   0.000000
    21  N    4.956092   5.633787   4.423939   2.873278   3.116726
    22  C    4.281502   4.581584   3.738104   3.443954   4.233002
    23  O    3.169629   3.526592   2.744204   3.028712   3.558898
    24  O    4.910894   4.979779   4.366091   4.520034   5.448115
    25  H    5.797235   5.891652   5.192207   5.059317   6.047932
    26  H    5.835018   6.552812   5.351333   3.054611   3.251594
    27  H    4.776089   5.503955   4.125778   3.682463   3.599856
    28  H    4.277874   4.980425   3.902462   2.067908   2.194712
    29  C    3.404157   4.343980   3.431936   3.918620   2.602641
    30  N    3.063140   3.692143   3.684980   3.875828   2.877844
    31  O    2.784772   3.701026   2.632774   3.232574   2.305844
    32  O    4.323813   5.275996   4.179077   4.874661   3.542687
    33  H    4.916126   5.845804   4.890561   5.536806   4.093685
    34  H    3.888162   4.394908   4.553608   3.875570   3.005132
    35  H    2.828854   3.326690   3.604247   4.783760   3.859161
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.410181   0.000000
    23  O    2.596047   1.185568   0.000000
    24  O    3.625092   1.301259   2.155657   0.000000
    25  H    3.860086   1.897994   2.964459   0.951597   0.000000
    26  H    1.014031   3.294149   3.544658   4.447891   4.561067
    27  H    1.015410   2.792909   2.878043   3.944648   4.179234
    28  H    1.016421   2.451185   2.197621   3.748008   4.196257
    29  C    3.936515   5.033419   4.137364   6.222913   6.894415
    30  N    5.248709   5.560189   4.447222   6.558375   7.396575
    31  O    3.016499   3.830435   2.931347   5.007955   5.690339
    32  O    4.292712   5.733657   4.988797   6.935506   7.507798
    33  H    5.192430   6.660428   5.874562   7.863695   8.453332
    34  H    5.741099   6.037381   4.968723   7.009176   7.841406
    35  H    5.988395   6.076012   4.910772   6.971899   7.852382
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.638466   0.000000
    28  H    1.649799   1.628648   0.000000
    29  C    4.320683   3.705349   3.227978   0.000000
    30  N    5.728352   5.359681   4.279900   2.401794   0.000000
    31  O    3.609019   2.846147   2.273537   1.215783   2.630422
    32  O    4.536461   3.829225   3.838052   1.295299   3.605687
    33  H    5.357704   4.759186   4.707314   1.883903   3.820976
    34  H    6.130055   5.995970   4.736356   3.208024   1.011265
    35  H    6.552185   6.000586   5.052849   2.940300   1.012707
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.159833   0.000000
    33  H    2.974857   0.959219   0.000000
    34  H    3.434380   4.386247   4.524171   0.000000
    35  H    3.201402   4.026918   4.156868   1.625876   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.06D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.413452   -1.848664   -0.102230
      2          6           0        3.290303   -1.028661    0.495689
      3          1           0        4.616647   -2.704478    0.528191
      4          1           0        5.325594   -1.265730   -0.144481
      5          1           0        4.171404   -2.190134   -1.102071
      6          1           0        3.544972   -0.709462    1.499650
      7          6           0       -4.269169   -1.310222   -0.167232
      8          6           0       -2.928549   -0.901095    0.416416
      9          1           0       -4.315039   -1.088140   -1.227581
     10          1           0       -5.073858   -0.798893    0.342895
     11          1           0       -4.439209   -2.374944   -0.027704
     12          1           0       -2.892890   -1.215092    1.457404
     13         29           0       -0.522488    0.856382   -0.029120
     14         17           0       -0.360208    2.991015    0.471046
     15          8           0       -0.282113    0.100706    2.135305
     16          8           0       -0.881849    1.078440   -2.098530
     17          1           0       -0.733117    1.943328   -2.479172
     18          1           0       -0.171775    0.510393   -2.389844
     19          1           0        0.667161   -0.010172    2.344145
     20          1           0       -0.587547   -0.796479    1.907325
     21          7           0        2.049897   -1.848255    0.622164
     22          6           0        2.894988    0.224382   -0.271689
     23          8           0        1.754596    0.504135   -0.435436
     24          8           0        3.830720    1.010428   -0.718692
     25          1           0        4.709066    0.656525   -0.624896
     26          1           0        2.119870   -2.518317    1.380042
     27          1           0        1.849022   -2.364912   -0.228585
     28          1           0        1.248212   -1.246968    0.792063
     29          6           0       -1.783226   -1.632780   -0.247830
     30          7           0       -2.620056    0.533742    0.364144
     31          8           0       -0.697128   -1.101563   -0.375619
     32          8           0       -1.925521   -2.857574   -0.644605
     33          1           0       -2.830083   -3.166621   -0.564864
     34          1           0       -2.904752    0.989586    1.220773
     35          1           0       -3.133286    0.975438   -0.388899
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5114343      0.2811136      0.2152833
 Leave Link  202 at Mon Mar  8 19:03:10 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1978.4306564835 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2546
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.33D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       7.19%
 GePol: Cavity surface area                          =    337.350 Ang**2
 GePol: Cavity volume                                =    360.106 Ang**3
 Leave Link  301 at Mon Mar  8 19:03:10 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.10D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 19:03:11 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 19:03:11 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.003566    0.000114   -0.000557 Ang=   0.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.74346461810    
 Leave Link  401 at Mon Mar  8 19:03:23 2021, MaxMem=   805306368 cpu:        45.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19446348.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2531.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.67D-15 for   1316    611.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2531.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.62D-12 for   2086   2069.
 E= -2901.15051164099    
 DIIS: error= 3.69D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.15051164099     IErMin= 1 ErrMin= 3.69D-03
 ErrMax= 3.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-02 BMatP= 3.96D-02
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=     0.423 Goal=   None    Shift=    0.000
 GapD=    0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.85D-04 MaxDP=7.76D-02              OVMax= 2.13D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.85D-04    CP:  1.00D+00
 E= -2901.15998414254     Delta-E=       -0.009472501552 Rises=F Damp=F
 DIIS: error= 5.99D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.15998414254     IErMin= 2 ErrMin= 5.99D-04
 ErrMax= 5.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-03 BMatP= 3.96D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.99D-03
 Coeff-Com: -0.206D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.205D-01 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.68D-04 MaxDP=1.99D-02 DE=-9.47D-03 OVMax= 7.33D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.50D-04    CP:  9.98D-01  1.07D+00
 E= -2901.16014628976     Delta-E=       -0.000162147215 Rises=F Damp=F
 DIIS: error= 6.12D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.16014628976     IErMin= 2 ErrMin= 5.99D-04
 ErrMax= 6.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 2.00D-03
 IDIUse=3 WtCom= 2.88D-01 WtEn= 7.12D-01
 Coeff-Com: -0.569D-01 0.552D+00 0.505D+00
 Coeff-En:   0.000D+00 0.342D+00 0.658D+00
 Coeff:     -0.164D-01 0.403D+00 0.614D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.00D-05 MaxDP=9.29D-03 DE=-1.62D-04 OVMax= 3.81D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.68D-05    CP:  9.99D-01  1.08D+00  5.89D-01
 E= -2901.16043805284     Delta-E=       -0.000291763081 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.16043805284     IErMin= 4 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 2.00D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
 Coeff-Com: -0.152D-01 0.683D-01 0.315D+00 0.632D+00
 Coeff-En:   0.000D+00 0.000D+00 0.666D-01 0.933D+00
 Coeff:     -0.151D-01 0.681D-01 0.314D+00 0.633D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.68D-05 MaxDP=2.93D-03 DE=-2.92D-04 OVMax= 1.34D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.99D-01  1.08D+00  7.39D-01  8.49D-01
 E= -2901.16049039997     Delta-E=       -0.000052347131 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.16049039997     IErMin= 5 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 3.89D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
 Coeff-Com:  0.225D-02-0.704D-01 0.926D-01 0.391D+00 0.585D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.225D-02-0.702D-01 0.924D-01 0.390D+00 0.586D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=8.99D-06 MaxDP=7.27D-04 DE=-5.23D-05 OVMax= 1.20D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.66D-06    CP:  9.99D-01  1.08D+00  7.76D-01  8.60D-01  9.82D-01
 E= -2901.16049672125     Delta-E=       -0.000006321282 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.16049672125     IErMin= 6 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 2.97D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
 Coeff-Com:  0.208D-02-0.294D-01-0.839D-03 0.592D-01 0.202D+00 0.767D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.208D-02-0.294D-01-0.837D-03 0.591D-01 0.201D+00 0.768D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.43D-06 MaxDP=3.05D-04 DE=-6.32D-06 OVMax= 1.09D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.74D-06    CP:  9.99D-01  1.08D+00  7.82D-01  8.80D-01  1.01D+00
                    CP:  1.24D+00
 E= -2901.16050036850     Delta-E=       -0.000003647250 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.16050036850     IErMin= 7 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 3.37D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com:  0.416D-03 0.244D-02-0.190D-01-0.586D-01-0.329D-01 0.285D+00
 Coeff-Com:  0.823D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.416D-03 0.244D-02-0.189D-01-0.585D-01-0.329D-01 0.284D+00
 Coeff:      0.823D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.10D-06 MaxDP=3.36D-04 DE=-3.65D-06 OVMax= 1.21D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  9.99D-01  1.08D+00  7.85D-01  8.82D-01  1.09D+00
                    CP:  1.40D+00  1.69D+00
 E= -2901.16050415918     Delta-E=       -0.000003790680 Rises=F Damp=F
 DIIS: error= 1.56D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.16050415918     IErMin= 8 ErrMin= 1.56D-04
 ErrMax= 1.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 2.37D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03
 Coeff-Com: -0.235D-02 0.349D-01 0.152D-02-0.743D-01-0.233D+00-0.843D+00
 Coeff-Com:  0.118D+00 0.200D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.235D-02 0.349D-01 0.152D-02-0.742D-01-0.232D+00-0.842D+00
 Coeff:      0.118D+00 0.200D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=8.99D-06 MaxDP=1.04D-03 DE=-3.79D-06 OVMax= 3.55D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.44D-06    CP:  9.99D-01  1.08D+00  7.94D-01  8.92D-01  1.24D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00
 E= -2901.16051423605     Delta-E=       -0.000010076867 Rises=F Damp=F
 DIIS: error= 1.30D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.16051423605     IErMin= 9 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 2.02D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
 Coeff-Com: -0.176D-02 0.116D-01 0.347D-01 0.707D-01-0.539D-01-0.739D+00
 Coeff-Com: -0.136D+01 0.667D+00 0.237D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.176D-02 0.116D-01 0.346D-01 0.706D-01-0.539D-01-0.738D+00
 Coeff:     -0.136D+01 0.666D+00 0.237D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=2.47D-03 DE=-1.01D-05 OVMax= 8.13D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  9.99D-01  1.09D+00  8.07D-01  9.29D-01  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.16053062018     Delta-E=       -0.000016384135 Rises=F Damp=F
 DIIS: error= 6.85D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.16053062018     IErMin=10 ErrMin= 6.85D-05
 ErrMax= 6.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 1.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.867D-03-0.190D-01 0.105D-01 0.722D-01 0.130D+00 0.361D+00
 Coeff-Com: -0.572D+00-0.125D+01 0.894D+00 0.137D+01
 Coeff:      0.867D-03-0.190D-01 0.105D-01 0.722D-01 0.130D+00 0.361D+00
 Coeff:     -0.572D+00-0.125D+01 0.894D+00 0.137D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=2.14D-03 DE=-1.64D-05 OVMax= 6.69D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.88D-06    CP:  9.99D-01  1.09D+00  8.18D-01  9.61D-01  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
 E= -2901.16053686211     Delta-E=       -0.000006241931 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.16053686211     IErMin=11 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 5.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-03-0.459D-02-0.129D-02 0.768D-02 0.197D-01 0.162D+00
 Coeff-Com:  0.389D-01-0.273D+00-0.124D+00 0.212D+00 0.961D+00
 Coeff:      0.323D-03-0.459D-02-0.129D-02 0.768D-02 0.197D-01 0.162D+00
 Coeff:      0.389D-01-0.273D+00-0.124D+00 0.212D+00 0.961D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=3.26D-04 DE=-6.24D-06 OVMax= 8.65D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.56D-07    CP:  9.99D-01  1.09D+00  8.19D-01  9.68D-01  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.16D+00
 E= -2901.16053729771     Delta-E=       -0.000000435592 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.16053729771     IErMin=12 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-03 0.819D-02-0.578D-02-0.326D-01-0.740D-01-0.923D-01
 Coeff-Com:  0.289D+00 0.579D+00-0.567D+00-0.652D+00 0.514D+00 0.103D+01
 Coeff:     -0.334D-03 0.819D-02-0.578D-02-0.326D-01-0.740D-01-0.923D-01
 Coeff:      0.289D+00 0.579D+00-0.567D+00-0.652D+00 0.514D+00 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=3.00D-04 DE=-4.36D-07 OVMax= 7.79D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.51D-07    CP:  9.99D-01  1.09D+00  8.20D-01  9.73D-01  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.44D+00
                    CP:  1.32D+00  1.87D+00
 E= -2901.16053761595     Delta-E=       -0.000000318241 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.16053761595     IErMin=12 ErrMin= 1.37D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 1.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03 0.258D-02-0.135D-02-0.881D-02-0.250D-01-0.305D-01
 Coeff-Com:  0.540D-01 0.183D+00-0.147D+00-0.172D+00 0.272D-02 0.326D+00
 Coeff-Com:  0.817D+00
 Coeff:     -0.115D-03 0.258D-02-0.135D-02-0.881D-02-0.250D-01-0.305D-01
 Coeff:      0.540D-01 0.183D+00-0.147D+00-0.172D+00 0.272D-02 0.326D+00
 Coeff:      0.817D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=8.86D-07 MaxDP=1.05D-04 DE=-3.18D-07 OVMax= 3.16D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.83D-07    CP:  9.99D-01  1.09D+00  8.20D-01  9.73D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.37D+00  2.15D+00  1.23D+00
 E= -2901.16053772426     Delta-E=       -0.000000108309 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.16053772426     IErMin=14 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 5.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.946D-04-0.210D-02 0.111D-02 0.608D-02 0.271D-01 0.123D-01
 Coeff-Com: -0.424D-01-0.187D+00 0.161D+00 0.195D+00-0.122D+00-0.536D+00
 Coeff-Com: -0.446D+00 0.193D+01
 Coeff:      0.946D-04-0.210D-02 0.111D-02 0.608D-02 0.271D-01 0.123D-01
 Coeff:     -0.424D-01-0.187D+00 0.161D+00 0.195D+00-0.122D+00-0.536D+00
 Coeff:     -0.446D+00 0.193D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.23D-04 DE=-1.08D-07 OVMax= 3.45D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.39D-07    CP:  9.99D-01  1.09D+00  8.21D-01  9.73D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.43D+00  2.72D+00  1.81D+00  2.80D+00
 E= -2901.16053789643     Delta-E=       -0.000000172168 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.16053789643     IErMin=15 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 4.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-04-0.112D-02 0.795D-03 0.332D-02 0.195D-01-0.886D-02
 Coeff-Com: -0.296D-02-0.102D+00 0.116D+00 0.746D-01-0.626D-01-0.401D+00
 Coeff-Com: -0.963D+00 0.519D+00 0.181D+01
 Coeff:      0.430D-04-0.112D-02 0.795D-03 0.332D-02 0.195D-01-0.886D-02
 Coeff:     -0.296D-02-0.102D+00 0.116D+00 0.746D-01-0.626D-01-0.401D+00
 Coeff:     -0.963D+00 0.519D+00 0.181D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=1.82D-04 DE=-1.72D-07 OVMax= 7.09D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  9.99D-01  1.09D+00  8.22D-01  9.73D-01  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.51D+00  3.00D+00  2.84D+00  3.00D+00  2.58D+00
 E= -2901.16053811001     Delta-E=       -0.000000213580 Rises=F Damp=F
 DIIS: error= 8.02D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.16053811001     IErMin=16 ErrMin= 8.02D-06
 ErrMax= 8.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.91D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.257D-03 0.257D-03 0.846D-03-0.770D-02 0.197D-02
 Coeff-Com: -0.131D-01 0.520D-01-0.327D-01-0.589D-01 0.404D-01 0.350D+00
 Coeff-Com:  0.275D+00-0.175D+01 0.434D+00 0.171D+01
 Coeff:     -0.192D-04 0.257D-03 0.257D-03 0.846D-03-0.770D-02 0.197D-02
 Coeff:     -0.131D-01 0.520D-01-0.327D-01-0.589D-01 0.404D-01 0.350D+00
 Coeff:      0.275D+00-0.175D+01 0.434D+00 0.171D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=2.09D-04 DE=-2.14D-07 OVMax= 8.03D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.44D-07    CP:  9.99D-01  1.09D+00  8.24D-01  9.73D-01  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.65D+00
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00
 E= -2901.16053823339     Delta-E=       -0.000000123386 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.16053823339     IErMin=17 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 1.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.671D-05 0.131D-03 0.766D-04 0.235D-04-0.341D-02 0.222D-02
 Coeff-Com: -0.939D-02 0.218D-01-0.224D-01-0.232D-01 0.260D-01 0.256D+00
 Coeff-Com:  0.409D+00-0.897D+00-0.334D+00 0.696D+00 0.879D+00
 Coeff:     -0.671D-05 0.131D-03 0.766D-04 0.235D-04-0.341D-02 0.222D-02
 Coeff:     -0.939D-02 0.218D-01-0.224D-01-0.232D-01 0.260D-01 0.256D+00
 Coeff:      0.409D+00-0.897D+00-0.334D+00 0.696D+00 0.879D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=6.04D-07 MaxDP=5.89D-05 DE=-1.23D-07 OVMax= 2.54D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.52D-07    CP:  9.99D-01  1.09D+00  8.24D-01  9.74D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.63D+00  1.39D+00
 E= -2901.16053824657     Delta-E=       -0.000000013176 Rises=F Damp=F
 DIIS: error= 2.12D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.16053824657     IErMin=18 ErrMin= 2.12D-06
 ErrMax= 2.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 4.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D-05-0.147D-03 0.920D-04 0.128D-03 0.366D-02-0.228D-02
 Coeff-Com: -0.288D-02-0.222D-01 0.198D-01 0.228D-01-0.268D-01-0.437D-01
 Coeff-Com:  0.560D-01 0.265D+00-0.213D+00-0.304D+00 0.187D+00 0.106D+01
 Coeff:      0.554D-05-0.147D-03 0.920D-04 0.128D-03 0.366D-02-0.228D-02
 Coeff:     -0.288D-02-0.222D-01 0.198D-01 0.228D-01-0.268D-01-0.437D-01
 Coeff:      0.560D-01 0.265D+00-0.213D+00-0.304D+00 0.187D+00 0.106D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=1.99D-05 DE=-1.32D-08 OVMax= 9.04D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.43D-08    CP:  9.99D-01  1.09D+00  8.24D-01  9.74D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.54D+00  1.38D+00
 E= -2901.16053824913     Delta-E=       -0.000000002561 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.16053824913     IErMin=19 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-10 BMatP= 1.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-05 0.779D-05 0.223D-04 0.955D-04-0.699D-06-0.678D-03
 Coeff-Com: -0.581D-03-0.514D-03 0.577D-02 0.325D-02-0.156D-01-0.506D-01
 Coeff-Com: -0.627D-01 0.171D+00 0.556D-01-0.124D+00-0.161D+00-0.249D-02
 Coeff-Com:  0.118D+01
 Coeff:     -0.212D-05 0.779D-05 0.223D-04 0.955D-04-0.699D-06-0.678D-03
 Coeff:     -0.581D-03-0.514D-03 0.577D-02 0.325D-02-0.156D-01-0.506D-01
 Coeff:     -0.627D-01 0.171D+00 0.556D-01-0.124D+00-0.161D+00-0.249D-02
 Coeff:      0.118D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=7.59D-08 MaxDP=5.99D-06 DE=-2.56D-09 OVMax= 3.01D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.28D-08    CP:  9.99D-01  1.09D+00  8.24D-01  9.74D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.78D+00  1.57D+00  1.51D+00  1.51D+00
 E= -2901.16053825032     Delta-E=       -0.000000001195 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16053825032     IErMin=20 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 5.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-05 0.784D-04-0.640D-04-0.743D-05-0.254D-02 0.278D-02
 Coeff-Com:  0.176D-02 0.143D-01-0.152D-01-0.127D-01 0.229D-01 0.219D-01
 Coeff-Com: -0.549D-01-0.157D+00 0.150D+00 0.188D+00-0.121D+00-0.698D+00
 Coeff-Com:  0.272D-02 0.166D+01
 Coeff:     -0.245D-05 0.784D-04-0.640D-04-0.743D-05-0.254D-02 0.278D-02
 Coeff:      0.176D-02 0.143D-01-0.152D-01-0.127D-01 0.229D-01 0.219D-01
 Coeff:     -0.549D-01-0.157D+00 0.150D+00 0.188D+00-0.121D+00-0.698D+00
 Coeff:      0.272D-02 0.166D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=9.47D-08 MaxDP=8.02D-06 DE=-1.20D-09 OVMax= 3.36D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.16053825179     Delta-E=       -0.000000001464 Rises=F Damp=F
 DIIS: error= 9.99D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16053825179     IErMin=20 ErrMin= 9.99D-07
 ErrMax= 9.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 3.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-04-0.121D-03-0.451D-03-0.122D-02 0.171D-02 0.517D-02
 Coeff-Com:  0.847D-02-0.197D-01-0.131D-01 0.443D-01 0.828D-01 0.386D-01
 Coeff-Com: -0.309D+00 0.132D-01 0.250D+00 0.147D+00-0.350D+00-0.151D+01
 Coeff-Com:  0.829D+00 0.178D+01
 Coeff:      0.736D-04-0.121D-03-0.451D-03-0.122D-02 0.171D-02 0.517D-02
 Coeff:      0.847D-02-0.197D-01-0.131D-01 0.443D-01 0.828D-01 0.386D-01
 Coeff:     -0.309D+00 0.132D-01 0.250D+00 0.147D+00-0.350D+00-0.151D+01
 Coeff:      0.829D+00 0.178D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=1.57D-05 DE=-1.46D-09 OVMax= 5.28D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  1.00D+00
 E= -2901.16053825330     Delta-E=       -0.000000001513 Rises=F Damp=F
 DIIS: error= 4.27D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16053825330     IErMin=20 ErrMin= 4.27D-07
 ErrMax= 4.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 2.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-04-0.203D-03 0.722D-03-0.147D-02 0.198D-02-0.251D-02
 Coeff-Com:  0.379D-03-0.104D-02 0.190D-02 0.176D-01 0.345D-01-0.307D-01
 Coeff-Com: -0.479D-01-0.107D-02 0.691D-01 0.145D+00-0.352D+00-0.394D+00
 Coeff-Com:  0.429D+00 0.113D+01
 Coeff:     -0.179D-04-0.203D-03 0.722D-03-0.147D-02 0.198D-02-0.251D-02
 Coeff:      0.379D-03-0.104D-02 0.190D-02 0.176D-01 0.345D-01-0.307D-01
 Coeff:     -0.479D-01-0.107D-02 0.691D-01 0.145D+00-0.352D+00-0.394D+00
 Coeff:      0.429D+00 0.113D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=7.31D-08 MaxDP=7.27D-06 DE=-1.51D-09 OVMax= 2.44D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.39D-08    CP:  1.00D+00  1.43D+00
 E= -2901.16053825371     Delta-E=       -0.000000000407 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16053825371     IErMin=20 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 6.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.381D-05 0.110D-03-0.723D-03-0.872D-03-0.148D-02 0.526D-02
 Coeff-Com:  0.213D-02-0.146D-01-0.202D-01-0.214D-02 0.818D-01-0.106D-01
 Coeff-Com: -0.697D-01-0.338D-01 0.116D+00 0.397D+00-0.290D+00-0.495D+00
 Coeff-Com:  0.169D+00 0.117D+01
 Coeff:     -0.381D-05 0.110D-03-0.723D-03-0.872D-03-0.148D-02 0.526D-02
 Coeff:      0.213D-02-0.146D-01-0.202D-01-0.214D-02 0.818D-01-0.106D-01
 Coeff:     -0.697D-01-0.338D-01 0.116D+00 0.397D+00-0.290D+00-0.495D+00
 Coeff:      0.169D+00 0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=3.24D-08 MaxDP=2.99D-06 DE=-4.07D-10 OVMax= 9.92D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.00D+00  1.60D+00  1.49D+00
 E= -2901.16053825363     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 5.53D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.16053825371     IErMin=20 ErrMin= 5.53D-08
 ErrMax= 5.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 1.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04 0.240D-03-0.459D-03-0.919D-03 0.140D-02 0.187D-02
 Coeff-Com: -0.369D-02-0.922D-02-0.596D-02 0.307D-01-0.527D-03-0.228D-01
 Coeff-Com: -0.898D-02 0.327D-01 0.121D+00-0.302D-01-0.167D+00-0.141D+00
 Coeff-Com:  0.260D+00 0.943D+00
 Coeff:     -0.113D-04 0.240D-03-0.459D-03-0.919D-03 0.140D-02 0.187D-02
 Coeff:     -0.369D-02-0.922D-02-0.596D-02 0.307D-01-0.527D-03-0.228D-01
 Coeff:     -0.898D-02 0.327D-01 0.121D+00-0.302D-01-0.167D+00-0.141D+00
 Coeff:      0.260D+00 0.943D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.28D-06 DE= 7.82D-11 OVMax= 2.49D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.20D-09    CP:  1.00D+00  1.63D+00  1.66D+00  1.39D+00
 E= -2901.16053825358     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 3.50D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.16053825371     IErMin=20 ErrMin= 3.50D-08
 ErrMax= 3.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 3.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-03 0.148D-03-0.631D-04-0.126D-02 0.666D-04 0.378D-02
 Coeff-Com:  0.240D-02-0.443D-02-0.144D-01 0.758D-02 0.148D-01 0.187D-02
 Coeff-Com: -0.383D-01-0.699D-01 0.964D-01 0.935D-01-0.115D+00-0.307D+00
 Coeff-Com:  0.282D+00 0.105D+01
 Coeff:      0.493D-03 0.148D-03-0.631D-04-0.126D-02 0.666D-04 0.378D-02
 Coeff:      0.240D-02-0.443D-02-0.144D-01 0.758D-02 0.148D-01 0.187D-02
 Coeff:     -0.383D-01-0.699D-01 0.964D-01 0.935D-01-0.115D+00-0.307D+00
 Coeff:      0.282D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=6.84D-09 MaxDP=8.82D-07 DE= 5.55D-11 OVMax= 1.16D-06

 Error on total polarization charges =  0.01190
 SCF Done:  E(UBHandHLYP) =  -2901.16053825     A.U. after   25 cycles
            NFock= 25  Conv=0.68D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.897064012466D+03 PE=-1.080862234579D+04 EE= 3.031967138591D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Mon Mar  8 19:34:40 2021, MaxMem=   805306368 cpu:      7506.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 Leave Link  701 at Mon Mar  8 19:34:48 2021, MaxMem=   805306368 cpu:        33.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 19:34:48 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 19:37:15 2021, MaxMem=   805306368 cpu:       589.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.24830967D+00-7.57445992D+00 7.04357535D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000960219   -0.000808222   -0.000823387
      2        6          -0.000754162   -0.000175263   -0.000923719
      3        1          -0.000486008    0.000400336    0.000165083
      4        1          -0.000608936    0.000155194    0.000315558
      5        1          -0.000085228   -0.000298054   -0.000149917
      6        1          -0.001181258   -0.001579173    0.000301291
      7        6           0.001077116    0.001497357   -0.000448247
      8        6           0.002669110   -0.001067456   -0.001912325
      9        1           0.001631735    0.000178370    0.000019037
     10        1           0.000485781   -0.001141659    0.000352785
     11        1           0.002786056    0.000339823    0.000612866
     12        1          -0.000151538    0.000543448   -0.000171075
     13       29           0.011107975   -0.000190922    0.007677782
     14       17           0.001536328   -0.005690853    0.001001400
     15        8          -0.031758168    0.006595607   -0.013229872
     16        8          -0.005816021   -0.000521830    0.001573133
     17        1          -0.001729362    0.000361010    0.000133913
     18        1           0.001619625   -0.001249674   -0.011741623
     19        1           0.025646502    0.009376155    0.006312024
     20        1           0.005376956   -0.017101235    0.018087801
     21        7          -0.001216431   -0.002010869    0.000027798
     22        6          -0.021676216   -0.008627934    0.000388461
     23        8           0.030147062    0.014394929   -0.001390056
     24        8           0.001083867    0.000237244   -0.001394022
     25        1          -0.005295976   -0.002752592    0.001677227
     26        1          -0.001002975    0.000339635    0.000383905
     27        1           0.000388997    0.000788561   -0.000239276
     28        1          -0.005925906    0.002703354   -0.003812090
     29        6           0.002461361    0.013338235   -0.002167227
     30        7           0.005151040    0.006203729    0.001498738
     31        8          -0.011059895   -0.009564232   -0.002488590
     32        8           0.002511456   -0.005221762    0.001188101
     33        1          -0.002574125   -0.000141020    0.000416939
     34        1          -0.001061065    0.001207029   -0.003689882
     35        1          -0.002337477   -0.000517268    0.002447469
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.031758168 RMS     0.007179672
 Leave Link  716 at Mon Mar  8 19:37:15 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   3 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    1    2    3
 DE= -8.64D-03 DEPred=-1.52D-02 R= 5.70D-01
 TightC=F SS=  1.41D+00  RLast= 2.99D-01 DXNew= 5.0454D-01 8.9670D-01
 Trust test= 5.70D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01
 ITU=  1  0  0
     Eigenvalues ---   -0.04969  -0.01170  -0.00320  -0.00189  -0.00117
     Eigenvalues ---   -0.00038  -0.00017   0.00003   0.00029   0.00105
     Eigenvalues ---    0.00144   0.00164   0.00211   0.00225   0.00334
     Eigenvalues ---    0.00416   0.00429   0.00497   0.00557   0.00697
     Eigenvalues ---    0.00761   0.00911   0.01135   0.01472   0.01563
     Eigenvalues ---    0.01656   0.01730   0.01832   0.02208   0.02291
     Eigenvalues ---    0.02795   0.03100   0.03359   0.03994   0.04184
     Eigenvalues ---    0.04681   0.04918   0.04998   0.05519   0.05858
     Eigenvalues ---    0.06051   0.06576   0.06665   0.07119   0.07450
     Eigenvalues ---    0.08544   0.08655   0.08754   0.09446   0.09982
     Eigenvalues ---    0.11177   0.11463   0.12100   0.12715   0.13309
     Eigenvalues ---    0.14590   0.14881   0.15496   0.16149   0.17004
     Eigenvalues ---    0.17167   0.17332   0.18165   0.21875   0.22668
     Eigenvalues ---    0.24754   0.26187   0.28578   0.28749   0.30843
     Eigenvalues ---    0.31959   0.34233   0.48563   0.52445   0.53446
     Eigenvalues ---    0.54655   0.72239   0.73463   0.80237   0.81660
     Eigenvalues ---    0.83635   0.86736   0.88425   0.90510   0.93589
     Eigenvalues ---    0.94521   0.95546   0.96714   0.99856   1.01214
     Eigenvalues ---    1.11828   1.14864   1.16382   1.24778   1.28338
     Eigenvalues ---    1.31856   1.62976   1.87467   1.97977
 Eigenvalue     1 is  -4.97D-02 should be greater than     0.000000 Eigenvector:
                          X20       Z20       X19       Y15       Z19
   1                    0.56028   0.43743  -0.40039  -0.34122  -0.22237
                          Y19       Z15       Y20       Z23       Z25
   1                    0.21409  -0.21289   0.16851  -0.08781   0.08679
 Eigenvalue     2 is  -1.17D-02 should be greater than     0.000000 Eigenvector:
                          Z23       Z25       Z19       Y19       Y25
   1                    0.63398  -0.43093  -0.29778  -0.22259   0.20427
                          X23       Z24       Z20       Y23       Y24
   1                    0.18453  -0.17062   0.14325  -0.12914   0.12325
 Eigenvalue     3 is  -3.20D-03 should be greater than     0.000000 Eigenvector:
                          Y19       Z19       Y18       X18       Y15
   1                    0.42216   0.40597   0.34899   0.22724   0.18506
                          X16       Z15       X20       X13       Z18
   1                    0.18433   0.17961   0.16308  -0.14857  -0.13795
 Eigenvalue     4 is  -1.89D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z25       X18       Y19       Z19
   1                    0.53058   0.32346   0.32142  -0.27841  -0.27631
                          X16       Z24       Y16       Y25       Y17
   1                    0.26056   0.21362   0.15907  -0.12838   0.12285
 Eigenvalue     5 is  -1.17D-03 should be greater than     0.000000 Eigenvector:
                          Y18       X25       Y23       X24       X26
   1                    0.35379  -0.32689  -0.28482  -0.28026   0.18120
                          X17       Y3        Z28       X14       Y10
   1                   -0.18063   0.17694  -0.15643   0.15304   0.15164
 Eigenvalue     6 is  -3.79D-04 should be greater than     0.000000 Eigenvector:
                          X17       X18       X16       Z3        Z17
   1                    0.41416   0.33381   0.28482   0.21521   0.21498
                          Y18       Z24       Z5        Z25       Z23
   1                   -0.18820  -0.17917   0.15959  -0.15028  -0.14331
 Eigenvalue     7 is  -1.71D-04 should be greater than     0.000000 Eigenvector:
                          Z11       Y18       Z10       Z24       Z25
   1                    0.28510  -0.27782   0.22092   0.20564   0.19323
                          Z7        Y12       X17       Y6        Z9
   1                    0.18708  -0.17904   0.17658   0.17463   0.17192
 RFO step:  Lambda=-4.97029979D-02 EMin=-4.96881593D-02
 I=     1 Eig=   -4.97D-02 Dot1= -4.51D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -1.17D-02 Dot1=  1.42D-03
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -3.20D-03 Dot1= -2.40D-04
 I=     3 Stepn= -1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  2.12D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.54D-03.
 Quartic linear search produced a step of  0.07704.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.841
 TrRot=  0.004637  0.004397  0.006663  1.776514  0.002054 -1.776237
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.83577  -0.00096  -0.00018  -0.01445  -0.00899  -7.84476
    Y1       -3.02640  -0.00081  -0.00001   0.00061   0.00198  -3.02442
    Z1       -0.40448  -0.00082  -0.00018  -0.01255  -0.00328  -0.40775
    X2       -5.23559  -0.00075  -0.00025  -0.01968  -0.01478  -5.25038
    Y2       -3.00634  -0.00018   0.00006   0.00396   0.00853  -2.99782
    Z2        0.78772  -0.00092  -0.00018  -0.00758   0.00274   0.79046
    X3       -9.12359  -0.00049  -0.00008  -0.01646  -0.01168  -9.13527
    Y3       -1.91327   0.00040   0.00002  -0.00094   0.00238  -1.91089
    Z3        0.72895   0.00017  -0.00008  -0.01307  -0.00647   0.72248
    X4       -8.58331  -0.00061  -0.00010  -0.01141  -0.00532  -8.58863
    Y4       -4.93158   0.00016  -0.00002  -0.00050   0.00057  -4.93101
    Z4       -0.45457   0.00032  -0.00003  -0.00936   0.00359  -0.45098
    X5       -7.79879  -0.00009  -0.00002  -0.01250  -0.00627  -7.80506
    Y5       -2.28298  -0.00030  -0.00001   0.00088  -0.00157  -2.28454
    Z5       -2.31274  -0.00015  -0.00014  -0.01203  -0.00418  -2.31693
    X6       -5.31675  -0.00118  -0.00019  -0.02161  -0.01726  -5.33401
    Y6       -3.72952  -0.00158  -0.00030   0.00576   0.01380  -3.71572
    Z6        2.70222   0.00030  -0.00020  -0.00647   0.00524   2.70746
    X7        6.04773   0.00108   0.00019   0.00339   0.00679   6.05452
    Y7        5.77779   0.00150  -0.00010  -0.00205   0.00306   5.78085
    Z7       -0.41592  -0.00045  -0.00031  -0.00434  -0.00706  -0.42298
    X8        4.42378   0.00267   0.00007   0.00271   0.00610   4.42988
    Y8        3.69271  -0.00107  -0.00014  -0.00351   0.00337   3.69608
    Z8        0.70103  -0.00191  -0.00056  -0.00742  -0.00688   0.69415
    X9        6.41189   0.00163   0.00041   0.00429   0.00884   6.42073
    Y9        5.43896   0.00018  -0.00020   0.00304   0.00416   5.44312
    Z9       -2.40371   0.00002  -0.00024  -0.00513  -0.00696  -2.41068
   X10        7.82254   0.00049   0.00014   0.00372   0.00662   7.82916
   Y10        5.91250  -0.00114  -0.00065  -0.00636   0.00072   5.91322
   Z10        0.58769   0.00035  -0.00011  -0.00414  -0.00619   0.58150
   X11        5.12155   0.00279   0.00059   0.00669   0.00990   5.13145
   Y11        7.60119   0.00034  -0.00005  -0.00052   0.00479   7.60598
   Z11       -0.21983   0.00061  -0.00012  -0.00003  -0.00662  -0.22645
   X12        3.97425  -0.00015  -0.00007   0.00422   0.00653   3.98078
   Y12        4.18251   0.00054  -0.00016  -0.00873   0.00190   4.18441
   Z12        2.64640  -0.00017  -0.00053  -0.00651  -0.00711   2.63928
   X13        2.71060   0.01111   0.00063   0.02949   0.03525   2.74584
   Y13       -1.68469  -0.00019   0.00043   0.00190   0.00739  -1.67730
   Z13       -0.04783   0.00768   0.00304  -0.00641   0.00783  -0.04000
   X14        4.80558   0.00154   0.00037   0.02163   0.02763   4.83320
   Y14       -5.10540  -0.00569  -0.00116  -0.00715  -0.00051  -5.10591
   Z14        1.03352   0.00100   0.00109  -0.01308   0.00698   1.04051
   X15        1.40766  -0.03176   0.00646  -0.00004   0.00952   1.41718
   Y15       -0.69346   0.00660  -0.00637   0.11445   0.12103  -0.57244
   Z15        3.98886  -0.01323  -0.01162   0.07409   0.07090   4.05976
   X16        3.59987  -0.00582  -0.00030  -0.01748  -0.01100   3.58887
   Y16       -1.72343  -0.00052  -0.00032  -0.00791  -0.01078  -1.73421
   Z16       -3.93858   0.00157   0.00081  -0.00993   0.00253  -3.93605
   X17        4.34806  -0.00173   0.00005  -0.01269  -0.00518   4.34287
   Y17       -3.22899   0.00036   0.00016  -0.00646  -0.00996  -3.23896
   Z17       -4.60278   0.00013   0.00005  -0.00676   0.00828  -4.59450
   X18        1.89708   0.00162   0.00084  -0.01249  -0.00464   1.89244
   Y18       -1.65612  -0.00125   0.00074  -0.00402  -0.00752  -1.66365
   Z18       -4.53178  -0.01174  -0.00241  -0.02284  -0.01445  -4.54623
   X19       -0.17697   0.02565   0.00307   0.19515   0.20151   0.02454
   Y19       -1.56696   0.00938  -0.00047  -0.18978  -0.17707  -1.74403
   Z19        4.36774   0.00631   0.00467  -0.01233   0.00253   4.37027
   X20        0.89088   0.00538  -0.01043  -0.25032  -0.25777   0.63311
   Y20        1.00655  -0.01710   0.00727  -0.08514  -0.06657   0.93998
   Z20        3.50291   0.01809   0.00875  -0.16580  -0.15200   3.35091
   X21       -4.25193  -0.00122  -0.00049  -0.02037  -0.01653  -4.26846
   Y21       -0.37118  -0.00201  -0.00003   0.00204   0.00720  -0.36398
   Z21        0.98445   0.00003   0.00013   0.00215   0.00789   0.99234
   X22       -3.20741  -0.02168   0.00016   0.00250   0.00879  -3.19863
   Y22       -4.52030  -0.00863   0.00023   0.00140   0.00404  -4.51627
   Z22       -0.57695   0.00039   0.00024   0.02536   0.04001  -0.53695
   X23       -1.14525   0.03015   0.00165   0.04497   0.05258  -1.09267
   Y23       -3.69093   0.01439   0.00000  -0.03751  -0.03478  -3.72572
   Z23       -0.85806  -0.00139   0.00299   0.17213   0.18883  -0.66923
   X24       -3.74767   0.00108  -0.00010  -0.00894  -0.00193  -3.74960
   Y24       -6.78137   0.00024   0.00068   0.03496   0.03612  -6.74525
   Z24       -1.37852  -0.00139  -0.00088  -0.06012  -0.04235  -1.42087
   X25       -5.48794  -0.00530  -0.00044  -0.02043  -0.01368  -5.50163
   Y25       -7.20999  -0.00275   0.00067   0.05355   0.05438  -7.15561
   Z25       -1.23202   0.00168  -0.00167  -0.11915  -0.10207  -1.33410
   X26       -5.13581  -0.00100  -0.00037  -0.01799  -0.01489  -5.15070
   Y26        0.61169   0.00034  -0.00005   0.00079   0.00848   0.62016
   Z26        2.37179   0.00038   0.00022   0.00415   0.00763   2.37942
   X27       -4.47883   0.00039   0.00013  -0.01299  -0.00812  -4.48695
   Y27        0.60152   0.00079   0.00020   0.00654   0.00858   0.61010
   Z27       -0.65394  -0.00024   0.00020   0.00373   0.00749  -0.64646
   X28       -2.36666  -0.00593  -0.00055  -0.02255  -0.01892  -2.38558
   Y28       -0.39344   0.00270  -0.00010  -0.00818  -0.00181  -0.39525
   Z28        1.35130  -0.00381  -0.00005   0.01050   0.01692   1.36823
   X29        1.89055   0.00246  -0.00018   0.00061   0.00436   1.89491
   Y29        3.50987   0.01334  -0.00012  -0.00239   0.00117   3.51104
   Z29       -0.61091  -0.00217  -0.00069  -0.00067  -0.00095  -0.61186
   X30        5.54440   0.00515   0.00043   0.00614   0.01060   5.55500
   Y30        1.15387   0.00620   0.00060  -0.00337   0.00453   1.15841
   Z30        0.69247   0.00150  -0.00021  -0.01412  -0.00765   0.68481
   X31        0.82342  -0.01106  -0.00094  -0.00248   0.00115   0.82456
   Y31        1.48679  -0.00956  -0.00014  -0.00464  -0.00181   1.48498
   Z31       -0.82743  -0.00249  -0.00058   0.00653   0.00998  -0.81745
   X32        0.76871   0.00251   0.00000  -0.00195   0.00177   0.77048
   Y32        5.52194  -0.00522  -0.00026  -0.00461  -0.00316   5.51878
   Z32       -1.43829   0.00119  -0.00061   0.00241  -0.00230  -1.44059
   X33        1.80651  -0.00257  -0.00035  -0.00412  -0.00123   1.80529
   Y33        7.00164  -0.00014  -0.00014  -0.00246  -0.00032   7.00132
   Z33       -1.29973   0.00042  -0.00020   0.00127  -0.00558  -1.30531
   X34        6.44653  -0.00106  -0.00008   0.00159   0.00494   6.45147
   Y34        0.81304   0.00121   0.00003  -0.00277   0.00814   0.82117
   Z34        2.34231  -0.00369  -0.00039  -0.01133  -0.00400   2.33831
   X35        6.85312  -0.00234  -0.00009   0.01078   0.01534   6.86846
   Y35        1.01212  -0.00052  -0.00028   0.00496   0.00956   1.02168
   Z35       -0.69661   0.00245  -0.00020  -0.01055  -0.00326  -0.69987
         Item               Value     Threshold  Converged?
 Maximum Force            0.031758     0.000450     NO 
 RMS     Force            0.007180     0.000300     NO 
 Maximum Displacement     0.257773     0.001800     NO 
 RMS     Displacement     0.048881     0.001200     NO 
 Predicted change in Energy=-6.670492D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 19:37:16 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.151266   -1.600455   -0.215774
      2          6           0       -2.778380   -1.586376    0.418294
      3          1           0       -4.834177   -1.011199    0.382321
      4          1           0       -4.544907   -2.609376   -0.238648
      5          1           0       -4.130262   -1.208928   -1.226066
      6          1           0       -2.822634   -1.966274    1.432725
      7          6           0        3.203915    3.059094   -0.223831
      8          6           0        2.344190    1.955881    0.367327
      9          1           0        3.397703    2.880374   -1.275676
     10          1           0        4.143012    3.129141    0.307717
     11          1           0        2.715446    4.024912   -0.119833
     12          1           0        2.106536    2.214296    1.396649
     13         29           0        1.453036   -0.887587   -0.021167
     14         17           0        2.557621   -2.701933    0.550612
     15          8           0        0.749937   -0.302921    2.148333
     16          8           0        1.899149   -0.917705   -2.082866
     17          1           0        2.298150   -1.713983   -2.431305
     18          1           0        1.001436   -0.880364   -2.405761
     19          1           0        0.012985   -0.922902    2.312648
     20          1           0        0.335028    0.497415    1.773225
     21          7           0       -2.258770   -0.192609    0.525124
     22          6           0       -1.692640   -2.389906   -0.284140
     23          8           0       -0.578216   -1.971564   -0.354140
     24          8           0       -1.984203   -3.569432   -0.751893
     25          1           0       -2.911336   -3.786584   -0.705974
     26          1           0       -2.725633    0.328176    1.259135
     27          1           0       -2.374392    0.322850   -0.342089
     28          1           0       -1.262394   -0.209156    0.724034
     29          6           0        1.002744    1.857961   -0.323782
     30          7           0        2.939580    0.613003    0.362388
     31          8           0        0.436341    0.785818   -0.432577
     32          8           0        0.407720    2.920411   -0.762327
     33          1           0        0.955317    3.704939   -0.690738
     34          1           0        3.413970    0.434545    1.237382
     35          1           0        3.634634    0.540649   -0.370358
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512302   0.000000
     3  H    1.082269   2.135046   0.000000
     4  H    1.083235   2.144462   1.738807   0.000000
     5  H    1.083709   2.161937   1.766777   1.763003   0.000000
     6  H    2.148635   1.084136   2.462076   2.484611   3.058207
     7  C    8.706903   7.601353   9.030262   9.600834   8.544626
     8  C    7.428222   6.228235   7.767415   8.286642   7.380613
     9  H    8.842408   7.808034   9.255115   9.710708   8.567095
    10  H    9.562331   8.375799   9.886248  10.426363   9.466700
    11  H    8.877258   7.871357   9.089080   9.835681   8.687955
    12  H    7.504154   6.266155   7.720504   8.377572   7.582530
    13  Cu   5.652810   4.311185   6.301360   6.243972   5.720862
    14  Cl   6.841767   5.452970   7.584562   7.146846   7.079084
    15  O    5.594139   4.133922   5.899388   6.249223   6.001979
    16  O    6.368650   5.346232   7.171022   6.912941   6.096943
    17  H    6.820296   5.823028   7.699382   7.241333   6.559891
    18  H    5.644902   4.770823   6.468763   6.200628   5.275790
    19  H    4.918636   3.438094   5.218135   5.488869   5.456262
    20  H    5.337041   3.983884   5.561583   6.124830   5.643241
    21  N    2.472348   1.491306   2.706142   3.413288   2.757182
    22  C    2.583167   1.522467   3.494890   2.861060   2.867741
    23  O    3.594935   2.363418   4.424690   4.019301   3.736161
    24  O    2.976652   2.435686   3.994164   2.782505   3.225273
    25  H    2.560642   2.474383   3.547459   2.067068   2.898377
    26  H    2.815565   2.091724   2.647393   3.765943   3.242206
    27  H    2.621515   2.094405   2.890502   3.649628   2.492155
    28  H    3.341337   2.070851   3.676639   4.178840   3.609307
    29  C    6.207748   5.168272   6.542194   7.123256   6.047121
    30  N    7.450757   6.126619   7.941645   8.170833   7.471632
    31  O    5.175659   4.084816   5.627760   6.031400   5.046038
    32  O    6.443703   5.644133   6.651711   7.441861   6.153030
    33  H    7.379024   6.570271   7.543982   8.386145   7.091952
    34  H    7.967791   6.565076   8.417436   8.647996   8.104629
    35  H    8.076414   6.802423   8.642656   8.766122   8.005427
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.019837   0.000000
     8  C    6.573769   1.518444   0.000000
     9  H    8.337747   1.084377   2.159638   0.000000
    10  H    8.703397   1.081367   2.148454   1.767627   0.000000
    11  H    8.305123   1.087300   2.157787   1.763921   1.738720
    12  H    6.463373   2.131638   1.087549   3.041726   2.483938
    13  Cu   4.643137   4.322377   3.005062   4.421884   4.845435
    14  Cl   5.501497   5.848665   4.666302   5.933230   6.047635
    15  O    4.005259   4.790857   3.288740   5.372883   5.165257
    16  O    5.979474   4.579667   3.802500   4.162046   5.208337
    17  H    6.420032   5.336254   4.615448   4.863395   5.861877
    18  H    5.526001   5.013089   4.187755   4.600254   5.771360
    19  H    3.147002   5.698426   4.184039   6.228748   6.123392
    20  H    4.019519   4.333699   2.853139   4.935005   4.855352
    21  N    2.070644   6.401205   5.082140   6.684444   7.215546
    22  C    2.098565   7.326082   5.967099   7.393956   8.053882
    23  O    2.868854   6.295158   4.948313   6.340226   6.981780
    24  O    2.836483   8.434024   7.107511   8.416606   9.139826
    25  H    2.809881   9.191956   7.858017   9.196568   9.930693
    26  H    2.303051   6.694522   5.398874   7.101706   7.478561
    27  H    2.931036   6.214380   5.043320   6.381975   7.125593
    28  H    2.454395   5.614964   4.221620   5.938059   6.366786
    29  C    5.687144   2.509555   1.512183   2.772591   3.446154
    30  N    6.403234   2.529207   1.468958   2.834450   2.789658
    31  O    4.655564   3.587593   2.376717   3.723929   4.447315
    32  O    6.255648   2.850950   2.440564   3.033996   3.891140
    33  H    7.137553   2.385646   2.471370   2.643352   3.389668
    34  H    6.685605   3.011233   2.053263   3.506822   2.942215
    35  H    7.157659   2.559209   2.052390   2.519931   2.723697
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.439020   0.000000
    13  Cu   5.073072   3.472600   0.000000
    14  Cl   6.762015   5.008849   2.199747   0.000000
    15  O    5.266682   2.956649   2.354339   3.402306   0.000000
    16  O    5.380455   4.686093   2.109627   3.248425   4.427380
    17  H    6.200964   5.488290   2.684382   3.152015   5.035984
    18  H    5.676710   5.025584   2.426990   3.805255   4.597440
    19  H    6.140124   3.881240   2.742570   3.569999   0.976972
    20  H    4.657606   2.495543   2.527453   4.082956   0.976419
    21  N    6.553341   5.060499   3.815617   5.430928   3.420423
    22  C    7.785121   6.201409   3.495911   4.342682   4.029716
    23  O    6.845497   5.272057   2.326341   3.344471   3.287967
    24  O    8.953226   7.402830   4.420505   4.803878   5.153341
    25  H    9.644880   8.100039   5.284022   5.715327   5.804127
    26  H    6.721067   5.189047   4.536356   6.131585   3.642601
    27  H    6.297707   5.165220   4.027078   5.854142   4.044159
    28  H    5.870490   4.204191   2.896404   4.564705   2.467164
    29  C    2.769589   2.074902   2.798638   4.896411   3.293125
    30  N    3.453099   2.080336   2.146788   3.342173   2.970362
    31  O    3.972891   2.859401   2.000803   4.198916   2.818651
    32  O    2.637863   2.836504   4.017818   6.160896   4.356481
    33  H    1.877863   2.811495   4.667692   6.719846   4.915836
    34  H    3.901371   2.214105   2.679037   3.323023   2.910457
    35  H    3.612168   2.873759   2.630810   3.538711   3.921337
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.956384   0.000000
    18  H    0.954747   1.541765   0.000000
    19  H    4.783115   5.324742   4.821019   0.000000
    20  H    4.395279   5.140253   4.450426   1.553058   0.000000
    21  N    4.961417   5.640972   4.437571   2.981516   2.960013
    22  C    4.278287   4.581877   3.746737   3.435776   4.084214
    23  O    3.199446   3.557309   2.809834   2.925912   3.384605
    24  O    4.887082   4.960006   4.345159   4.514896   5.319238
    25  H    5.767761   5.866105   5.161897   5.085705   5.919286
    26  H    5.840359   6.559585   5.364986   3.189845   3.108146
    27  H    4.778329   5.508735   4.135539   3.781414   3.441799
    28  H    4.286733   4.989804   3.920595   2.158638   2.037597
    29  C    3.406206   4.344941   3.439922   3.957725   2.587348
    30  N    3.066730   3.692020   3.694482   3.837640   2.964374
    31  O    2.786620   3.702735   2.643662   3.261168   2.226882
    32  O    4.324271   5.276061   4.183213   4.937849   3.507880
    33  H    4.919113   5.847861   4.895757   5.596895   4.091953
    34  H    3.891955   4.395508   4.563090   3.816485   3.125854
    35  H    2.841019   3.334225   3.618822   4.738865   3.934999
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.409051   0.000000
    23  O    2.600393   1.192413   0.000000
    24  O    3.620648   1.301953   2.165222   0.000000
    25  H    3.854621   1.901019   2.976833   0.953331   0.000000
    26  H    1.013879   3.291921   3.535938   4.448067   4.563704
    27  H    1.015444   2.797711   2.913885   3.933197   4.160309
    28  H    1.016171   2.440737   2.176382   3.740430   4.190695
    29  C    3.944991   5.031008   4.143141   6.209808   6.879461
    30  N    5.262921   5.558140   4.423606   6.555762   7.398039
    31  O    3.022935   3.826201   2.939155   4.992914   5.673495
    32  O    4.296347   5.730588   5.007006   6.916608   7.483522
    33  H    5.196110   6.657637   5.889627   7.846081   8.430549
    34  H    5.751574   6.030756   4.925429   7.009231   7.848825
    35  H    6.005977   6.080742   4.905057   6.972063   7.854127
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.639304   0.000000
    28  H    1.648067   1.629782   0.000000
    29  C    4.329741   3.709710   3.240639   0.000000
    30  N    5.742814   5.368312   4.296897   2.402516   0.000000
    31  O    3.615163   2.850043   2.283292   1.217431   2.632117
    32  O    4.541353   3.829370   3.846134   1.294286   3.605473
    33  H    5.362268   4.758891   4.715927   1.883676   3.821837
    34  H    6.140562   6.001028   4.748290   3.205831   1.011190
    35  H    6.569123   6.013038   5.073538   2.943522   1.012547
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160103   0.000000
    33  H    2.976113   0.959412   0.000000
    34  H    3.431972   4.383595   4.523062   0.000000
    35  H    3.208279   4.028633   4.158619   1.626277   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.97D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.431147   -1.834504   -0.113480
      2          6           0        3.305383   -1.023862    0.488660
      3          1           0        4.639306   -2.690710    0.514921
      4          1           0        5.339671   -1.245898   -0.152503
      5          1           0        4.189890   -2.174336   -1.113847
      6          1           0        3.558716   -0.706886    1.493995
      7          6           0       -4.260784   -1.327916   -0.175592
      8          6           0       -2.921349   -0.913719    0.407526
      9          1           0       -4.309401   -1.105548   -1.235810
     10          1           0       -5.066514   -0.819131    0.335575
     11          1           0       -4.428177   -2.393156   -0.036071
     12          1           0       -2.883524   -1.227117    1.448253
     13         29           0       -0.536692    0.861438   -0.031364
     14         17           0       -0.377313    2.997610    0.468889
     15          8           0       -0.316117    0.050513    2.167876
     16          8           0       -0.872650    1.076052   -2.102982
     17          1           0       -0.730506    1.943214   -2.480467
     18          1           0       -0.164079    0.511315   -2.403885
     19          1           0        0.643432    0.129586    2.333670
     20          1           0       -0.444645   -0.853774    1.822710
     21          7           0        2.069626   -1.848536    0.618316
     22          6           0        2.895587    0.237622   -0.258757
     23          8           0        1.746780    0.545524   -0.344124
     24          8           0        3.822663    1.009130   -0.749052
     25          1           0        4.702075    0.646321   -0.687058
     26          1           0        2.141723   -2.518573    1.375815
     27          1           0        1.866389   -2.363775   -0.232771
     28          1           0        1.269326   -1.247352    0.793536
     29          6           0       -1.771949   -1.639911   -0.254457
     30          7           0       -2.621164    0.523283    0.355062
     31          8           0       -0.685873   -1.103645   -0.376921
     32          8           0       -1.906905   -2.864131   -0.652261
     33          1           0       -2.809710   -3.179174   -0.573759
     34          1           0       -2.905961    0.974451    1.214040
     35          1           0       -3.140259    0.962441   -0.395226
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5087766      0.2806374      0.2148440
 Leave Link  202 at Mon Mar  8 19:37:16 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1976.2597965469 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2553
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       7.17%
 GePol: Cavity surface area                          =    337.811 Ang**2
 GePol: Cavity volume                                =    360.427 Ang**3
 Leave Link  301 at Mon Mar  8 19:37:16 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.12D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 19:37:17 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 19:37:17 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.001306    0.000563   -0.002338 Ang=  -0.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.74337431567    
 Leave Link  401 at Mon Mar  8 19:37:28 2021, MaxMem=   805306368 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19553427.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2534.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.49D-15 for   1890    605.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2534.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.23D-08 for   2264   2259.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.33D-15 for    605.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.02D-15 for   1902    635.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     64.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.00D-16 for   2551   2454.
 E= -2901.14374154589    
 DIIS: error= 3.61D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.14374154589     IErMin= 1 ErrMin= 3.61D-03
 ErrMax= 3.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-02 BMatP= 5.36D-02
 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.61D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.423 Goal=   None    Shift=    0.000
 Gap=     0.420 Goal=   None    Shift=    0.000
 GapD=    0.420 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.31D-03 MaxDP=1.05D-01              OVMax= 2.47D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.31D-03    CP:  1.00D+00
 E= -2901.15932068100     Delta-E=       -0.015579135104 Rises=F Damp=F
 DIIS: error= 6.59D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.15932068100     IErMin= 2 ErrMin= 6.59D-04
 ErrMax= 6.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 5.36D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.59D-03
 Coeff-Com: -0.885D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.879D-01 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=1.05D-02 DE=-1.56D-02 OVMax= 7.03D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  9.98D-01  1.05D+00
 E= -2901.15977799706     Delta-E=       -0.000457316067 Rises=F Damp=F
 DIIS: error= 7.96D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.15977799706     IErMin= 2 ErrMin= 6.59D-04
 ErrMax= 7.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.95D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.96D-03
 Coeff-Com: -0.705D-01 0.536D+00 0.534D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.699D-01 0.532D+00 0.538D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=7.51D-05 MaxDP=5.69D-03 DE=-4.57D-04 OVMax= 3.33D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.96D-05    CP:  9.99D-01  1.07D+00  6.53D-01
 E= -2901.16000684917     Delta-E=       -0.000228852105 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.16000684917     IErMin= 4 ErrMin= 1.81D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 1.40D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com: -0.333D-02-0.154D-01 0.122D+00 0.896D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.333D-02-0.154D-01 0.122D+00 0.897D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=8.91D-04 DE=-2.29D-04 OVMax= 1.08D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  9.99D-01  1.07D+00  6.87D-01  1.06D+00
 E= -2901.16001954409     Delta-E=       -0.000012694921 Rises=F Damp=F
 DIIS: error= 1.69D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.16001954409     IErMin= 5 ErrMin= 1.69D-04
 ErrMax= 1.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 4.76D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
 Coeff-Com:  0.418D-02-0.571D-01 0.265D-01 0.534D+00 0.493D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.417D-02-0.570D-01 0.265D-01 0.533D+00 0.494D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.47D-06 MaxDP=2.41D-04 DE=-1.27D-05 OVMax= 8.57D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.09D-06    CP:  9.99D-01  1.07D+00  6.94D-01  1.09D+00  9.65D-01
 E= -2901.16002376084     Delta-E=       -0.000004216752 Rises=F Damp=F
 DIIS: error= 1.59D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.16002376084     IErMin= 6 ErrMin= 1.59D-04
 ErrMax= 1.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 2.33D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
 Coeff-Com:  0.192D-02-0.173D-01-0.152D-01 0.164D-01 0.160D+00 0.854D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.192D-02-0.173D-01-0.151D-01 0.164D-01 0.160D+00 0.854D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.65D-06 MaxDP=3.38D-04 DE=-4.22D-06 OVMax= 1.05D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.59D-06    CP:  9.99D-01  1.07D+00  6.94D-01  1.12D+00  1.07D+00
                    CP:  1.44D+00
 E= -2901.16002745866     Delta-E=       -0.000003697819 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.16002745866     IErMin= 7 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 2.96D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com: -0.398D-03 0.736D-02-0.817D-02-0.914D-01-0.509D-01 0.176D+00
 Coeff-Com:  0.967D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.397D-03 0.735D-02-0.816D-02-0.912D-01-0.508D-01 0.176D+00
 Coeff:      0.967D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.28D-06 MaxDP=3.66D-04 DE=-3.70D-06 OVMax= 1.21D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  9.99D-01  1.07D+00  6.93D-01  1.13D+00  1.20D+00
                    CP:  1.81D+00  1.68D+00
 E= -2901.16003124896     Delta-E=       -0.000003790303 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.16003124896     IErMin= 8 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 2.02D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com: -0.211D-02 0.217D-01 0.107D-01-0.619D-01-0.172D+00-0.747D+00
 Coeff-Com:  0.531D+00 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.211D-02 0.217D-01 0.107D-01-0.618D-01-0.172D+00-0.746D+00
 Coeff:      0.530D+00 0.142D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=6.68D-06 MaxDP=7.85D-04 DE=-3.79D-06 OVMax= 2.55D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  9.99D-01  1.07D+00  6.89D-01  1.15D+00  1.38D+00
                    CP:  2.62D+00  3.00D+00  2.94D+00
 E= -2901.16003852740     Delta-E=       -0.000007278437 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.16003852740     IErMin= 9 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.81D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03
 Coeff-Com:  0.164D-03-0.964D-02 0.183D-01 0.167D+00 0.807D-01-0.532D+00
 Coeff-Com: -0.206D+01 0.161D+00 0.317D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.163D-03-0.963D-02 0.183D-01 0.167D+00 0.806D-01-0.531D+00
 Coeff:     -0.205D+01 0.160D+00 0.317D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.24D-05 MaxDP=2.65D-03 DE=-7.28D-06 OVMax= 8.76D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  9.99D-01  1.07D+00  6.84D-01  1.22D+00  2.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.16005568943     Delta-E=       -0.000017162026 Rises=F Damp=F
 DIIS: error= 5.90D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.16005568943     IErMin=10 ErrMin= 5.90D-05
 ErrMax= 5.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 1.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-02-0.203D-01 0.172D-02 0.135D+00 0.143D+00 0.223D+00
 Coeff-Com: -0.154D+01-0.809D+00 0.175D+01 0.111D+01
 Coeff:      0.151D-02-0.203D-01 0.172D-02 0.135D+00 0.143D+00 0.223D+00
 Coeff:     -0.154D+01-0.809D+00 0.175D+01 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=1.89D-03 DE=-1.72D-05 OVMax= 6.38D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.33D-06    CP:  9.99D-01  1.07D+00  6.82D-01  1.27D+00  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
 E= -2901.16006087257     Delta-E=       -0.000005183143 Rises=F Damp=F
 DIIS: error= 1.78D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.16006087257     IErMin=11 ErrMin= 1.78D-05
 ErrMax= 1.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 4.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.339D-03-0.404D-02-0.104D-02 0.199D-01 0.292D-01 0.852D-01
 Coeff-Com: -0.193D+00-0.171D+00 0.124D+00 0.232D+00 0.879D+00
 Coeff:      0.339D-03-0.404D-02-0.104D-02 0.199D-01 0.292D-01 0.852D-01
 Coeff:     -0.193D+00-0.171D+00 0.124D+00 0.232D+00 0.879D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=2.34D-04 DE=-5.18D-06 OVMax= 8.35D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.48D-07    CP:  9.99D-01  1.07D+00  6.81D-01  1.27D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.13D+00
 E= -2901.16006117488     Delta-E=       -0.000000302313 Rises=F Damp=F
 DIIS: error= 1.83D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.16006117488     IErMin=11 ErrMin= 1.78D-05
 ErrMax= 1.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-03 0.451D-02-0.486D-03-0.325D-01-0.193D-01-0.683D-01
 Coeff-Com:  0.426D+00 0.155D+00-0.472D+00-0.283D+00 0.230D+00 0.106D+01
 Coeff:     -0.317D-03 0.451D-02-0.486D-03-0.325D-01-0.193D-01-0.683D-01
 Coeff:      0.426D+00 0.155D+00-0.472D+00-0.283D+00 0.230D+00 0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=1.91D-04 DE=-3.02D-07 OVMax= 6.71D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.52D-07    CP:  9.99D-01  1.07D+00  6.81D-01  1.28D+00  2.53D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.24D+00  1.68D+00
 E= -2901.16006139127     Delta-E=       -0.000000216392 Rises=F Damp=F
 DIIS: error= 1.70D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.16006139127     IErMin=13 ErrMin= 1.70D-05
 ErrMax= 1.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 7.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03 0.155D-02 0.136D-03-0.107D-01-0.384D-02-0.343D-01
 Coeff-Com:  0.133D+00 0.223D-01-0.103D+00-0.817D-01-0.171D+00 0.361D+00
 Coeff-Com:  0.886D+00
 Coeff:     -0.120D-03 0.155D-02 0.136D-03-0.107D-01-0.384D-02-0.343D-01
 Coeff:      0.133D+00 0.223D-01-0.103D+00-0.817D-01-0.171D+00 0.361D+00
 Coeff:      0.886D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=8.58D-07 MaxDP=9.42D-05 DE=-2.16D-07 OVMax= 3.21D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  9.99D-01  1.07D+00  6.81D-01  1.28D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.28D+00  2.09D+00  1.54D+00
 E= -2901.16006150076     Delta-E=       -0.000000109488 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.16006150076     IErMin=14 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-08 BMatP= 5.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-05-0.106D-04-0.362D-03 0.497D-03-0.120D-01 0.332D-01
 Coeff-Com: -0.408D-01 0.230D-01 0.187D-02 0.389D-01 0.116D-01-0.671D+00
 Coeff-Com: -0.227D+00 0.184D+01
 Coeff:      0.162D-05-0.106D-04-0.362D-03 0.497D-03-0.120D-01 0.332D-01
 Coeff:     -0.408D-01 0.230D-01 0.187D-02 0.389D-01 0.116D-01-0.671D+00
 Coeff:     -0.227D+00 0.184D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=1.29D-04 DE=-1.09D-07 OVMax= 3.55D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.43D-07    CP:  9.99D-01  1.07D+00  6.80D-01  1.28D+00  2.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.35D+00  3.00D+00  2.69D+00  2.10D+00
 E= -2901.16006166635     Delta-E=       -0.000000165584 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.16006166635     IErMin=15 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 3.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-04 0.495D-03-0.622D-03-0.318D-02-0.138D-01 0.338D-01
 Coeff-Com:  0.560D-02 0.809D-01-0.932D-01-0.656D-02 0.296D+00-0.782D+00
 Coeff-Com: -0.143D+01 0.115D+01 0.177D+01
 Coeff:     -0.235D-04 0.495D-03-0.622D-03-0.318D-02-0.138D-01 0.338D-01
 Coeff:      0.560D-02 0.809D-01-0.932D-01-0.656D-02 0.296D+00-0.782D+00
 Coeff:     -0.143D+01 0.115D+01 0.177D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=2.25D-04 DE=-1.66D-07 OVMax= 6.76D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  9.99D-01  1.07D+00  6.78D-01  1.29D+00  2.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  2.80D+00
 E= -2901.16006185961     Delta-E=       -0.000000193264 Rises=F Damp=F
 DIIS: error= 5.62D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.16006185961     IErMin=16 ErrMin= 5.62D-06
 ErrMax= 5.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 2.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-04 0.523D-03-0.158D-03-0.440D-02 0.122D-02-0.802D-02
 Coeff-Com:  0.610D-01 0.236D-01-0.774D-01-0.421D-01 0.150D+00 0.119D+00
 Coeff-Com: -0.474D+00-0.566D+00 0.691D+00 0.113D+01
 Coeff:     -0.316D-04 0.523D-03-0.158D-03-0.440D-02 0.122D-02-0.802D-02
 Coeff:      0.610D-01 0.236D-01-0.774D-01-0.421D-01 0.150D+00 0.119D+00
 Coeff:     -0.474D+00-0.566D+00 0.691D+00 0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.20D-04 DE=-1.93D-07 OVMax= 3.62D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.14D-07    CP:  9.99D-01  1.07D+00  6.78D-01  1.29D+00  2.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00
 E= -2901.16006190201     Delta-E=       -0.000000042402 Rises=F Damp=F
 DIIS: error= 3.44D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.16006190201     IErMin=17 ErrMin= 3.44D-06
 ErrMax= 3.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 7.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-04 0.321D-03-0.122D-04-0.232D-02-0.103D-02-0.820D-02
 Coeff-Com:  0.367D-01 0.532D-02-0.359D-01-0.293D-01 0.317D-02 0.283D+00
 Coeff-Com:  0.171D+00-0.520D+00-0.181D+00 0.354D+00 0.924D+00
 Coeff:     -0.233D-04 0.321D-03-0.122D-04-0.232D-02-0.103D-02-0.820D-02
 Coeff:      0.367D-01 0.532D-02-0.359D-01-0.293D-01 0.317D-02 0.283D+00
 Coeff:      0.171D+00-0.520D+00-0.181D+00 0.354D+00 0.924D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=2.83D-05 DE=-4.24D-08 OVMax= 8.38D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  9.99D-01  1.07D+00  6.77D-01  1.29D+00  2.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.37D+00
 E= -2901.16006190708     Delta-E=       -0.000000005067 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.16006190708     IErMin=18 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-10 BMatP= 2.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-05-0.959D-04 0.410D-04 0.119D-02-0.222D-02 0.372D-02
 Coeff-Com: -0.178D-01 0.643D-03 0.156D-01 0.545D-02-0.434D-01 0.155D-01
 Coeff-Com:  0.155D+00 0.729D-01-0.202D+00-0.270D+00 0.331D-01 0.123D+01
 Coeff:      0.486D-05-0.959D-04 0.410D-04 0.119D-02-0.222D-02 0.372D-02
 Coeff:     -0.178D-01 0.643D-03 0.156D-01 0.545D-02-0.434D-01 0.155D-01
 Coeff:      0.155D+00 0.729D-01-0.202D+00-0.270D+00 0.331D-01 0.123D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.90D-05 DE=-5.07D-09 OVMax= 5.10D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.15D-08    CP:  9.99D-01  1.07D+00  6.77D-01  1.29D+00  2.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.55D+00  1.69D+00
 E= -2901.16006190914     Delta-E=       -0.000000002061 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.16006190914     IErMin=19 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 9.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.908D-05-0.142D-03 0.448D-04 0.121D-02 0.397D-03 0.283D-02
 Coeff-Com: -0.193D-01-0.935D-03 0.199D-01 0.120D-01-0.141D-01-0.120D+00
 Coeff-Com: -0.452D-01 0.229D+00 0.532D-01-0.184D+00-0.389D+00 0.254D+00
 Coeff-Com:  0.120D+01
 Coeff:      0.908D-05-0.142D-03 0.448D-04 0.121D-02 0.397D-03 0.283D-02
 Coeff:     -0.193D-01-0.935D-03 0.199D-01 0.120D-01-0.141D-01-0.120D+00
 Coeff:     -0.452D-01 0.229D+00 0.532D-01-0.184D+00-0.389D+00 0.254D+00
 Coeff:      0.120D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=9.56D-08 MaxDP=1.05D-05 DE=-2.06D-09 OVMax= 4.29D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.08D-08    CP:  9.99D-01  1.07D+00  6.77D-01  1.29D+00  2.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  1.65D+00  2.07D+00  1.86D+00
 E= -2901.16006191049     Delta-E=       -0.000000001352 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16006191049     IErMin=20 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 5.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-05-0.240D-04-0.257D-05-0.121D-03 0.180D-02-0.167D-02
 Coeff-Com:  0.309D-02-0.406D-02 0.533D-03 0.298D-02 0.175D-01-0.365D-01
 Coeff-Com: -0.747D-01 0.225D-01 0.842D-01 0.773D-01-0.385D-01-0.487D+00
 Coeff-Com:  0.614D-01 0.137D+01
 Coeff:      0.250D-05-0.240D-04-0.257D-05-0.121D-03 0.180D-02-0.167D-02
 Coeff:      0.309D-02-0.406D-02 0.533D-03 0.298D-02 0.175D-01-0.365D-01
 Coeff:     -0.747D-01 0.225D-01 0.842D-01 0.773D-01-0.385D-01-0.487D+00
 Coeff:      0.614D-01 0.137D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=7.85D-08 MaxDP=7.72D-06 DE=-1.35D-09 OVMax= 3.87D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.16006191170     Delta-E=       -0.000000001205 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16006191170     IErMin=20 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 3.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.484D-04-0.649D-04-0.853D-03 0.586D-03-0.207D-02 0.174D-01
 Coeff-Com: -0.486D-02-0.167D-01-0.671D-02 0.217D-01 0.120D+00 0.461D-01
 Coeff-Com: -0.239D+00-0.729D-01 0.203D+00 0.486D+00-0.382D+00-0.157D+01
 Coeff-Com:  0.333D+00 0.207D+01
 Coeff:      0.484D-04-0.649D-04-0.853D-03 0.586D-03-0.207D-02 0.174D-01
 Coeff:     -0.486D-02-0.167D-01-0.671D-02 0.217D-01 0.120D+00 0.461D-01
 Coeff:     -0.239D+00-0.729D-01 0.203D+00 0.486D+00-0.382D+00-0.157D+01
 Coeff:      0.333D+00 0.207D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=1.50D-05 DE=-1.21D-09 OVMax= 7.62D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.00D+00
 E= -2901.16006191338     Delta-E=       -0.000000001683 Rises=F Damp=F
 DIIS: error= 8.43D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16006191338     IErMin=20 ErrMin= 8.43D-07
 ErrMax= 8.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 2.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.623D-05 0.112D-03-0.115D-02 0.125D-02-0.867D-03 0.308D-02
 Coeff-Com: -0.296D-02-0.285D-02-0.741D-02 0.365D-01 0.496D-01-0.470D-01
 Coeff-Com: -0.554D-01-0.108D-01 0.887D-01 0.190D+00-0.305D+00-0.692D+00
 Coeff-Com:  0.418D+00 0.134D+01
 Coeff:     -0.623D-05 0.112D-03-0.115D-02 0.125D-02-0.867D-03 0.308D-02
 Coeff:     -0.296D-02-0.285D-02-0.741D-02 0.365D-01 0.496D-01-0.470D-01
 Coeff:     -0.554D-01-0.108D-01 0.887D-01 0.190D+00-0.305D+00-0.692D+00
 Coeff:      0.418D+00 0.134D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=9.81D-06 DE=-1.68D-09 OVMax= 4.99D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.73D-08    CP:  1.00D+00  1.64D+00
 E= -2901.16006191390     Delta-E=       -0.000000000520 Rises=F Damp=F
 DIIS: error= 3.45D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16006191390     IErMin=20 ErrMin= 3.45D-07
 ErrMax= 3.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 8.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-04-0.405D-03 0.705D-03-0.357D-02 0.309D-02 0.245D-02
 Coeff-Com: -0.189D-03-0.744D-02-0.307D-01-0.131D-01 0.635D-01 0.264D-01
 Coeff-Com: -0.562D-01-0.156D+00 0.131D+00 0.502D+00-0.190D+00-0.671D+00
 Coeff-Com:  0.183D+00 0.122D+01
 Coeff:      0.611D-04-0.405D-03 0.705D-03-0.357D-02 0.309D-02 0.245D-02
 Coeff:     -0.189D-03-0.744D-02-0.307D-01-0.131D-01 0.635D-01 0.264D-01
 Coeff:     -0.562D-01-0.156D+00 0.131D+00 0.502D+00-0.190D+00-0.671D+00
 Coeff:      0.183D+00 0.122D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.65D-08 MaxDP=4.16D-06 DE=-5.20D-10 OVMax= 2.10D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.72D-08    CP:  1.00D+00  1.89D+00  1.69D+00
 E= -2901.16006191399     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16006191399     IErMin=20 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-12 BMatP= 2.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-03-0.287D-03-0.737D-03-0.648D-03 0.203D-02 0.128D-02
 Coeff-Com:  0.235D-02-0.225D-01-0.274D-01 0.345D-01 0.333D-01-0.882D-02
 Coeff-Com: -0.821D-01-0.373D-01 0.282D+00 0.211D+00-0.395D+00-0.458D+00
 Coeff-Com:  0.417D+00 0.105D+01
 Coeff:      0.428D-03-0.287D-03-0.737D-03-0.648D-03 0.203D-02 0.128D-02
 Coeff:      0.235D-02-0.225D-01-0.274D-01 0.345D-01 0.333D-01-0.882D-02
 Coeff:     -0.821D-01-0.373D-01 0.282D+00 0.211D+00-0.395D+00-0.458D+00
 Coeff:      0.417D+00 0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.45D-08 MaxDP=2.94D-06 DE=-9.00D-11 OVMax= 1.01D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.57D-09    CP:  1.00D+00  2.00D+00  2.20D+00  1.58D+00
 E= -2901.16006191393     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 4.30D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.16006191399     IErMin=20 ErrMin= 4.30D-08
 ErrMax= 4.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 9.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-03 0.806D-03-0.416D-03-0.830D-03 0.642D-05 0.261D-02
 Coeff-Com:  0.678D-02 0.859D-03-0.137D-01-0.477D-02 0.122D-01 0.333D-01
 Coeff-Com: -0.299D-01-0.110D+00 0.470D-01 0.155D+00-0.607D-01-0.313D+00
 Coeff-Com:  0.482D-01 0.123D+01
 Coeff:     -0.159D-03 0.806D-03-0.416D-03-0.830D-03 0.642D-05 0.261D-02
 Coeff:      0.678D-02 0.859D-03-0.137D-01-0.477D-02 0.122D-01 0.333D-01
 Coeff:     -0.299D-01-0.110D+00 0.470D-01 0.155D+00-0.607D-01-0.313D+00
 Coeff:      0.482D-01 0.123D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=1.60D-06 DE= 6.37D-11 OVMax= 3.18D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.86D-09    CP:  1.00D+00  2.03D+00  2.38D+00  1.91D+00  1.53D+00
 E= -2901.16006191403     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 1.16D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16006191403     IErMin=20 ErrMin= 1.16D-08
 ErrMax= 1.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-13 BMatP= 1.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.582D-03-0.128D-03-0.760D-03-0.293D-03 0.124D-02 0.529D-02
 Coeff-Com:  0.153D-02-0.108D-01-0.281D-02 0.981D-02 0.220D-01-0.210D-01
 Coeff-Com: -0.751D-01 0.175D-01 0.107D+00-0.150D-02-0.174D+00-0.728D-01
 Coeff-Com:  0.483D+00 0.711D+00
 Coeff:      0.582D-03-0.128D-03-0.760D-03-0.293D-03 0.124D-02 0.529D-02
 Coeff:      0.153D-02-0.108D-01-0.281D-02 0.981D-02 0.220D-01-0.210D-01
 Coeff:     -0.751D-01 0.175D-01 0.107D+00-0.150D-02-0.174D+00-0.728D-01
 Coeff:      0.483D+00 0.711D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.85D-09 MaxDP=4.51D-07 DE=-1.04D-10 OVMax= 6.00D-07

 Error on total polarization charges =  0.01192
 SCF Done:  E(UBHandHLYP) =  -2901.16006191     A.U. after   26 cycles
            NFock= 26  Conv=0.28D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.897017747862D+03 PE=-1.080417145384D+04 EE= 3.029733847513D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Mon Mar  8 20:09:53 2021, MaxMem=   805306368 cpu:      7778.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Mon Mar  8 20:10:02 2021, MaxMem=   805306368 cpu:        33.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 20:10:02 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 20:12:29 2021, MaxMem=   805306368 cpu:       589.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.43592905D+00-7.48686130D+00 4.35102295D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000783687   -0.000827438   -0.000855381
      2        6           0.000002795    0.000200220   -0.000959598
      3        1          -0.000569849    0.000376544    0.000046843
      4        1          -0.000743184    0.000103036    0.000203185
      5        1          -0.000232818   -0.000302586   -0.000265344
      6        1          -0.001119909   -0.001657933    0.000362693
      7        6           0.001138781    0.001423492   -0.000575757
      8        6           0.002545123   -0.000862570   -0.001949433
      9        1           0.001549050    0.000159934    0.000036401
     10        1           0.000468479   -0.001112084    0.000356821
     11        1           0.002635357    0.000186154    0.000616028
     12        1          -0.000168540    0.000188697   -0.000014395
     13       29           0.011390775    0.000577891    0.007389549
     14       17           0.001603035   -0.004707136    0.001381429
     15        8          -0.029697772    0.000342463   -0.017447571
     16        8          -0.005554738   -0.000495490    0.000675499
     17        1          -0.001699245    0.000244825   -0.000110015
     18        1           0.001692923   -0.001257111   -0.011215817
     19        1           0.020177569    0.013350422    0.006801666
     20        1           0.007991930   -0.015524080    0.021592373
     21        7          -0.000204374   -0.000902090   -0.000194463
     22        6          -0.013265302   -0.006946953    0.000792771
     23        8           0.019239966    0.009665175   -0.000829948
     24        8           0.001946591    0.002548591   -0.000837245
     25        1          -0.003806171   -0.001687721    0.000926280
     26        1          -0.001320693    0.000231064    0.000395913
     27        1           0.000273940    0.000857524   -0.000137622
     28        1          -0.007058881    0.001933066   -0.004134139
     29        6           0.002321663    0.012434408   -0.001826920
     30        7           0.004713181    0.005508958    0.001353713
     31        8          -0.010091884   -0.009303603   -0.001741833
     32        8           0.002421777   -0.004981599    0.001026715
     33        1          -0.002515776   -0.000240670    0.000373657
     34        1          -0.001157551    0.000937177   -0.003586838
     35        1          -0.002122560   -0.000460576    0.002350783
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.029697772 RMS     0.006373488
 Leave Link  716 at Mon Mar  8 20:12:29 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   4 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    1    2    4    3
 ITU=  0  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.60419.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.84476  -0.00078   0.00543   0.00000   0.00543  -7.83933
    Y1       -3.02442  -0.00083  -0.00120   0.00000  -0.00120  -3.02562
    Z1       -0.40775  -0.00086   0.00198   0.00000   0.00198  -0.40577
    X2       -5.25038   0.00000   0.00893   0.00000   0.00893  -5.24145
    Y2       -2.99782   0.00020  -0.00515   0.00000  -0.00515  -3.00297
    Z2        0.79046  -0.00096  -0.00165   0.00000  -0.00165   0.78881
    X3       -9.13527  -0.00057   0.00706   0.00000   0.00706  -9.12821
    Y3       -1.91089   0.00038  -0.00144   0.00000  -0.00144  -1.91233
    Z3        0.72248   0.00005   0.00391   0.00000   0.00391   0.72639
    X4       -8.58863  -0.00074   0.00322   0.00000   0.00322  -8.58541
    Y4       -4.93101   0.00010  -0.00034   0.00000  -0.00034  -4.93135
    Z4       -0.45098   0.00020  -0.00217   0.00000  -0.00217  -0.45315
    X5       -7.80506  -0.00023   0.00379   0.00000   0.00379  -7.80127
    Y5       -2.28454  -0.00030   0.00095   0.00000   0.00095  -2.28360
    Z5       -2.31693  -0.00027   0.00253   0.00000   0.00253  -2.31440
    X6       -5.33401  -0.00112   0.01043   0.00000   0.01043  -5.32358
    Y6       -3.71572  -0.00166  -0.00834   0.00000  -0.00834  -3.72406
    Z6        2.70746   0.00036  -0.00317   0.00000  -0.00317   2.70429
    X7        6.05452   0.00114  -0.00410   0.00000  -0.00410   6.05042
    Y7        5.78085   0.00142  -0.00185   0.00000  -0.00185   5.77900
    Z7       -0.42298  -0.00058   0.00426   0.00000   0.00426  -0.41872
    X8        4.42988   0.00255  -0.00368   0.00000  -0.00368   4.42619
    Y8        3.69608  -0.00086  -0.00203   0.00000  -0.00203   3.69405
    Z8        0.69415  -0.00195   0.00416   0.00000   0.00416   0.69831
    X9        6.42073   0.00155  -0.00534   0.00000  -0.00534   6.41539
    Y9        5.44312   0.00016  -0.00251   0.00000  -0.00251   5.44061
    Z9       -2.41068   0.00004   0.00421   0.00000   0.00421  -2.40647
   X10        7.82916   0.00047  -0.00400   0.00000  -0.00400   7.82516
   Y10        5.91322  -0.00111  -0.00043   0.00000  -0.00043   5.91279
   Z10        0.58150   0.00036   0.00374   0.00000   0.00374   0.58524
   X11        5.13145   0.00264  -0.00598   0.00000  -0.00598   5.12547
   Y11        7.60598   0.00019  -0.00290   0.00000  -0.00290   7.60308
   Z11       -0.22645   0.00062   0.00400   0.00000   0.00400  -0.22245
   X12        3.98078  -0.00017  -0.00394   0.00000  -0.00394   3.97683
   Y12        4.18441   0.00019  -0.00115   0.00000  -0.00115   4.18326
   Z12        2.63928  -0.00001   0.00430   0.00000   0.00430   2.64358
   X13        2.74584   0.01139  -0.02129   0.00000  -0.02129   2.72455
   Y13       -1.67730   0.00058  -0.00447   0.00000  -0.00447  -1.68176
   Z13       -0.04000   0.00739  -0.00473   0.00000  -0.00473  -0.04473
   X14        4.83320   0.00160  -0.01669   0.00000  -0.01669   4.81651
   Y14       -5.10591  -0.00471   0.00031   0.00000   0.00031  -5.10560
   Z14        1.04051   0.00138  -0.00422   0.00000  -0.00422   1.03629
   X15        1.41718  -0.02970  -0.00575   0.00000  -0.00575   1.41143
   Y15       -0.57244   0.00034  -0.07312   0.00000  -0.07312  -0.64556
   Z15        4.05976  -0.01745  -0.04284   0.00000  -0.04284   4.01692
   X16        3.58887  -0.00555   0.00665   0.00000   0.00665   3.59552
   Y16       -1.73421  -0.00050   0.00651   0.00000   0.00651  -1.72770
   Z16       -3.93605   0.00068  -0.00153   0.00000  -0.00153  -3.93758
   X17        4.34287  -0.00170   0.00313   0.00000   0.00313   4.34601
   Y17       -3.23896   0.00024   0.00602   0.00000   0.00602  -3.23294
   Z17       -4.59450  -0.00011  -0.00500   0.00000  -0.00500  -4.59950
   X18        1.89244   0.00169   0.00280   0.00000   0.00280   1.89525
   Y18       -1.66365  -0.00126   0.00455   0.00000   0.00455  -1.65910
   Z18       -4.54623  -0.01122   0.00873   0.00000   0.00873  -4.53750
   X19        0.02454   0.02018  -0.12175   0.00000  -0.12175  -0.09721
   Y19       -1.74403   0.01335   0.10698   0.00000   0.10698  -1.63705
   Z19        4.37027   0.00680  -0.00153   0.00000  -0.00153   4.36874
   X20        0.63311   0.00799   0.15574   0.00000   0.15574   0.78885
   Y20        0.93998  -0.01552   0.04022   0.00000   0.04022   0.98020
   Z20        3.35091   0.02159   0.09184   0.00000   0.09184   3.44275
   X21       -4.26846  -0.00020   0.00999   0.00000   0.00999  -4.25847
   Y21       -0.36398  -0.00090  -0.00435   0.00000  -0.00435  -0.36833
   Z21        0.99234  -0.00019  -0.00477   0.00000  -0.00477   0.98758
   X22       -3.19863  -0.01327  -0.00531   0.00000  -0.00531  -3.20393
   Y22       -4.51627  -0.00695  -0.00244   0.00000  -0.00244  -4.51871
   Z22       -0.53695   0.00079  -0.02417   0.00000  -0.02417  -0.56112
   X23       -1.09267   0.01924  -0.03177   0.00000  -0.03177  -1.12444
   Y23       -3.72572   0.00967   0.02101   0.00000   0.02101  -3.70470
   Z23       -0.66923  -0.00083  -0.11409   0.00000  -0.11409  -0.78332
   X24       -3.74960   0.00195   0.00117   0.00000   0.00117  -3.74843
   Y24       -6.74525   0.00255  -0.02182   0.00000  -0.02182  -6.76707
   Z24       -1.42087  -0.00084   0.02559   0.00000   0.02559  -1.39529
   X25       -5.50163  -0.00381   0.00827   0.00000   0.00827  -5.49336
   Y25       -7.15561  -0.00169  -0.03286   0.00000  -0.03286  -7.18846
   Z25       -1.33410   0.00093   0.06167   0.00000   0.06167  -1.27243
   X26       -5.15070  -0.00132   0.00900   0.00000   0.00900  -5.14170
   Y26        0.62016   0.00023  -0.00512   0.00000  -0.00512   0.61504
   Z26        2.37942   0.00040  -0.00461   0.00000  -0.00461   2.37481
   X27       -4.48695   0.00027   0.00491   0.00000   0.00491  -4.48204
   Y27        0.61010   0.00086  -0.00518   0.00000  -0.00518   0.60492
   Z27       -0.64646  -0.00014  -0.00452   0.00000  -0.00452  -0.65098
   X28       -2.38558  -0.00706   0.01143   0.00000   0.01143  -2.37415
   Y28       -0.39525   0.00193   0.00109   0.00000   0.00109  -0.39416
   Z28        1.36823  -0.00413  -0.01022   0.00000  -0.01022   1.35800
   X29        1.89491   0.00232  -0.00263   0.00000  -0.00263   1.89228
   Y29        3.51104   0.01243  -0.00071   0.00000  -0.00071   3.51033
   Z29       -0.61186  -0.00183   0.00057   0.00000   0.00057  -0.61129
   X30        5.55500   0.00471  -0.00640   0.00000  -0.00640   5.54860
   Y30        1.15841   0.00551  -0.00274   0.00000  -0.00274   1.15567
   Z30        0.68481   0.00135   0.00463   0.00000   0.00463   0.68944
   X31        0.82456  -0.01009  -0.00069   0.00000  -0.00069   0.82387
   Y31        1.48498  -0.00930   0.00109   0.00000   0.00109   1.48607
   Z31       -0.81745  -0.00174  -0.00603   0.00000  -0.00603  -0.82348
   X32        0.77048   0.00242  -0.00107   0.00000  -0.00107   0.76941
   Y32        5.51878  -0.00498   0.00191   0.00000   0.00191   5.52069
   Z32       -1.44059   0.00103   0.00139   0.00000   0.00139  -1.43920
   X33        1.80529  -0.00252   0.00074   0.00000   0.00074   1.80603
   Y33        7.00132  -0.00024   0.00019   0.00000   0.00019   7.00151
   Z33       -1.30531   0.00037   0.00337   0.00000   0.00337  -1.30193
   X34        6.45147  -0.00116  -0.00298   0.00000  -0.00298   6.44848
   Y34        0.82117   0.00094  -0.00492   0.00000  -0.00492   0.81626
   Z34        2.33831  -0.00359   0.00241   0.00000   0.00241   2.34073
   X35        6.86846  -0.00212  -0.00927   0.00000  -0.00927   6.85919
   Y35        1.02168  -0.00046  -0.00578   0.00000  -0.00578   1.01590
   Z35       -0.69987   0.00235   0.00197   0.00000   0.00197  -0.69790
         Item               Value     Threshold  Converged?
 Maximum Force            0.029698     0.000450     NO 
 RMS     Force            0.006373     0.000300     NO 
 Maximum Displacement     0.155744     0.001800     NO 
 RMS     Displacement     0.029533     0.001200     NO 
 Predicted change in Energy=-3.688289D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 20:12:29 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.148393   -1.601089   -0.214726
      2          6           0       -2.773654   -1.589102    0.417418
      3          1           0       -4.830443   -1.011960    0.384388
      4          1           0       -4.543206   -2.609558   -0.239796
      5          1           0       -4.128257   -1.208427   -1.224728
      6          1           0       -2.817117   -1.970686    1.431049
      7          6           0        3.201744    3.058115   -0.221574
      8          6           0        2.342240    1.954805    0.369528
      9          1           0        3.394876    2.879045   -1.273449
     10          1           0        4.140896    3.128911    0.309695
     11          1           0        2.712280    4.023379   -0.117716
     12          1           0        2.104449    2.213688    1.398924
     13         29           0        1.441768   -0.889951   -0.023672
     14         17           0        2.548788   -2.701769    0.548379
     15          8           0        0.746895   -0.341616    2.125664
     16          8           0        1.902666   -0.914258   -2.083675
     17          1           0        2.299807   -1.710797   -2.433953
     18          1           0        1.002921   -0.877959   -2.401139
     19          1           0       -0.051443   -0.866289    2.311837
     20          1           0        0.417444    0.518699    1.821824
     21          7           0       -2.253485   -0.194912    0.522602
     22          6           0       -1.695449   -2.391196   -0.296931
     23          8           0       -0.595027   -1.960444   -0.414513
     24          8           0       -1.983586   -3.580979   -0.738354
     25          1           0       -2.906961   -3.803971   -0.673339
     26          1           0       -2.720872    0.325466    1.256695
     27          1           0       -2.371795    0.320108   -0.344483
     28          1           0       -1.256345   -0.208578    0.718624
     29          6           0        1.001351    1.857586   -0.323479
     30          7           0        2.936191    0.611554    0.364836
     31          8           0        0.435974    0.786397   -0.435768
     32          8           0        0.407155    2.921423   -0.761591
     33          1           0        0.955709    3.705042   -0.688954
     34          1           0        3.412391    0.431944    1.238660
     35          1           0        3.629728    0.537592   -0.369315
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513162   0.000000
     3  H    1.082221   2.136485   0.000000
     4  H    1.083290   2.145828   1.739089   0.000000
     5  H    1.083832   2.162523   1.766613   1.762226   0.000000
     6  H    2.148831   1.083948   2.463359   2.485813   3.058313
     7  C    8.702456   7.596731   9.024895   9.597244   8.540410
     8  C    7.423883   6.223659   7.762042   8.283360   7.376653
     9  H    8.837047   7.802188   9.249012   9.705996   8.561970
    10  H    9.558255   8.371515   9.881160  10.423320   9.462867
    11  H    8.872028   7.866497   9.082919   9.831217   8.682754
    12  H    7.500294   6.262623   7.715362   8.374987   7.578986
    13  Cu   5.638450   4.295713   6.286655   6.230864   5.706937
    14  Cl   6.829792   5.439077   7.572014   7.136252   7.068020
    15  O    5.570237   4.107138   5.881165   6.222871   5.978594
    16  O    6.370245   5.345919   7.171865   6.915432   6.098882
    17  H    6.820286   5.821094   7.698824   7.242163   6.560077
    18  H    5.642637   4.765764   6.465698   6.199142   5.274669
    19  H    4.869132   3.394364   5.155106   5.452133   5.407842
    20  H    5.430276   4.074099   5.652385   6.216455   5.738278
    21  N    2.472178   1.491780   2.706914   3.413882   2.755929
    22  C    2.578364   1.521899   3.492088   2.856688   2.859773
    23  O    3.577074   2.361444   4.413231   4.004996   3.702120
    24  O    2.980024   2.434664   3.995623   2.782782   3.234993
    25  H    2.569859   2.472482   3.551605   2.071685   2.921035
    26  H    2.813274   2.091110   2.645736   3.764937   3.238985
    27  H    2.619949   2.094533   2.889742   3.648140   2.489258
    28  H    3.342779   2.073354   3.678493   4.181714   3.608905
    29  C    6.204363   5.165196   6.537981   7.120708   6.043638
    30  N    7.444663   6.119475   7.934531   8.165937   7.466289
    31  O    5.173525   4.083213   5.625112   6.030186   5.043211
    32  O    6.442452   5.643797   6.649602   7.441108   6.151432
    33  H    7.377789   6.569640   7.541998   8.385343   7.090553
    34  H    7.963102   6.559437   8.411834   8.644541   8.100646
    35  H    8.068273   6.793017   8.633868   8.758891   7.997915
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.015404   0.000000
     8  C    6.569267   1.518368   0.000000
     9  H    8.332051   1.084347   2.159082   0.000000
    10  H    8.699269   1.081327   2.148784   1.767859   0.000000
    11  H    8.300706   1.087242   2.157159   1.763847   1.738878
    12  H    6.460018   2.131461   1.087760   3.041296   2.484184
    13  Cu   4.628423   4.327113   3.009667   4.425145   4.852596
    14  Cl   5.486941   5.847687   4.664582   5.931307   6.048852
    15  O    3.979766   4.805620   3.301922   5.379446   5.182813
    16  O    5.978769   4.575453   3.800388   4.155996   5.204336
    17  H    6.417842   5.333913   4.614969   4.859279   5.860033
    18  H    5.520182   5.007794   4.182693   4.594368   5.766327
    19  H    3.105548   5.692306   4.178619   6.225667   6.127472
    20  H    4.100260   4.286774   2.806493   4.900719   4.792060
    21  N    2.072760   6.394959   5.075963   6.676750   7.209802
    22  C    2.102590   7.326880   5.969491   7.391917   8.056210
    23  O    2.888579   6.295921   4.956957   6.330699   6.989634
    24  O    2.827389   8.439921   7.112318   8.422950   9.144961
    25  H    2.792392   9.198293   7.861627   9.205215   9.934964
    26  H    2.304773   6.688051   5.392301   7.093996   7.472615
    27  H    2.932331   6.210968   5.040255   6.376961   7.122674
    28  H    2.459387   5.606229   4.213301   5.927531   6.358952
    29  C    5.684605   2.508662   1.512512   2.770341   3.445856
    30  N    6.395727   2.529834   1.468715   2.834764   2.791316
    31  O    4.655009   3.585536   2.376453   3.719676   4.446295
    32  O    6.255904   2.849567   2.440970   3.031547   3.889927
    33  H    7.137403   2.383617   2.471069   2.640728   3.387425
    34  H    6.679552   3.012214   2.054195   3.507036   2.944033
    35  H    7.148048   2.560866   2.052318   2.520916   2.727139
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.438163   0.000000
    13  Cu   5.075811   3.477858   0.000000
    14  Cl   6.760031   5.008251   2.198959   0.000000
    15  O    5.286650   2.983401   2.324471   3.362286   0.000000
    16  O    5.375939   4.685430   2.111074   3.246595   4.402529
    17  H    6.198052   5.489142   2.686908   3.152510   5.007624
    18  H    5.670894   5.021167   2.417661   3.796794   4.565650
    19  H    6.119620   3.868790   2.772155   3.638677   0.973286
    20  H    4.616369   2.428542   2.537595   4.066411   0.970051
    21  N    6.546969   5.055776   3.799524   5.417270   3.404938
    22  C    7.785048   6.206457   3.488629   4.338727   4.004346
    23  O    6.843428   5.291417   2.333933   3.370504   3.297553
    24  O    8.958940   7.406628   4.414232   4.792818   5.113863
    25  H    9.651528   8.100661   5.274942   5.698477   5.759599
    26  H    6.714366   5.183563   4.521520   6.118429   3.636689
    27  H    6.293923   5.163514   4.013779   5.843037   4.033080
    28  H    5.861647   4.198227   2.880119   4.552364   2.451618
    29  C    2.767720   2.076127   2.798716   4.893099   3.301445
    30  N    3.453048   2.080376   2.153778   3.340939   2.966828
    31  O    3.969985   2.861304   1.997896   4.195215   2.816028
    32  O    2.634859   2.837167   4.017651   6.158157   4.370250
    33  H    1.874351   2.811223   4.668278   6.716853   4.933672
    34  H    3.902347   2.216079   2.687795   3.323019   2.913767
    35  H    3.613271   2.874447   2.635246   3.536107   3.912628
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.956499   0.000000
    18  H    0.954800   1.541626   0.000000
    19  H    4.810548   5.363217   4.829490   0.000000
    20  H    4.417258   5.159998   4.486296   1.542129   0.000000
    21  N    4.958198   5.636630   4.429333   2.915664   3.054681
    22  C    4.280214   4.581689   3.741494   3.440025   4.173839
    23  O    3.181050   3.538436   2.769819   2.987581   3.488904
    24  O    4.901453   4.971931   4.357797   4.517342   5.396926
    25  H    5.785499   5.881460   5.180156   5.069046   5.996914
    26  H    5.837130   6.555491   5.356736   3.107966   3.194642
    27  H    4.776973   5.505845   4.129638   3.721238   3.537256
    28  H    4.281380   4.984137   3.909639   2.103022   2.132499
    29  C    3.404964   4.344358   3.435096   3.933543   2.595359
    30  N    3.064552   3.692088   3.688740   3.860155   2.911275
    31  O    2.785500   3.701702   2.637081   3.243190   2.273483
    32  O    4.323992   5.276020   4.180713   4.899289   3.528061
    33  H    4.917307   5.846617   4.892617   5.560231   4.092250
    34  H    3.889658   4.395141   4.557360   3.851658   3.052427
    35  H    2.833662   3.329665   3.610015   4.765552   3.888472
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.409710   0.000000
    23  O    2.597262   1.187561   0.000000
    24  O    3.623301   1.301330   2.158495   0.000000
    25  H    3.857799   1.898783   2.968269   0.952142   0.000000
    26  H    1.013971   3.293251   3.540838   4.447935   4.562007
    27  H    1.015421   2.794795   2.891838   3.940092   4.171640
    28  H    1.016316   2.447037   2.188692   3.744964   4.193918
    29  C    3.939867   5.032453   4.139331   6.217713   6.888435
    30  N    5.254333   5.559365   4.437573   6.557329   7.397100
    31  O    3.019044   3.828751   2.934032   5.001979   5.683584
    32  O    4.294147   5.732432   4.995744   6.928017   7.498138
    33  H    5.193884   6.659312   5.880291   7.856717   8.444273
    34  H    5.745244   6.034748   4.951353   7.009186   7.844292
    35  H    5.995354   6.077874   4.908236   6.971952   7.853019
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.638797   0.000000
    28  H    1.649110   1.629090   0.000000
    29  C    4.324267   3.707073   3.232986   0.000000
    30  N    5.734075   5.363096   4.286623   2.402079   0.000000
    31  O    3.611449   2.847688   2.277397   1.216432   2.631088
    32  O    4.538394   3.829279   3.841246   1.294898   3.605601
    33  H    5.359509   4.759067   4.710719   1.883812   3.821315
    34  H    6.134213   5.997971   4.741075   3.207155   1.011234
    35  H    6.558889   6.005514   5.061037   2.941574   1.012641
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.159937   0.000000
    33  H    2.975352   0.959295   0.000000
    34  H    3.433424   4.385197   4.523732   0.000000
    35  H    3.204120   4.027594   4.157558   1.626032   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.61D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.420454   -1.843088   -0.106753
      2          6           0        3.296271   -1.026796    0.492862
      3          1           0        4.625616   -2.699073    0.522850
      4          1           0        5.331170   -1.257908   -0.147723
      5          1           0        4.178712   -2.183889   -1.106807
      6          1           0        3.550418   -0.708497    1.497371
      7          6           0       -4.265864   -1.317213   -0.170531
      8          6           0       -2.925704   -0.906095    0.412904
      9          1           0       -4.312828   -1.094995   -1.230824
     10          1           0       -5.070960   -0.806898    0.340024
     11          1           0       -4.434859   -2.382142   -0.031025
     12          1           0       -2.889180   -1.219877    1.453782
     13         29           0       -0.528101    0.858398   -0.029989
     14         17           0       -0.366956    2.993628    0.470252
     15          8           0       -0.295608    0.080835    2.148200
     16          8           0       -0.878221    1.077527   -2.100262
     17          1           0       -0.732095    1.943327   -2.479640
     18          1           0       -0.168743    0.510795   -2.395389
     19          1           0        0.657927    0.045121    2.339981
     20          1           0       -0.531017   -0.819338    1.873845
     21          7           0        2.057700   -1.848402    0.620591
     22          6           0        2.895229    0.229617   -0.266589
     23          8           0        1.751526    0.520532   -0.399301
     24          8           0        3.827523    1.009918   -0.730720
     25          1           0        4.706285    0.652483   -0.649525
     26          1           0        2.128518   -2.518469    1.378305
     27          1           0        1.855884   -2.364477   -0.230301
     28          1           0        1.256568   -1.247158    0.792614
     29          6           0       -1.778773   -1.635599   -0.250469
     30          7           0       -2.620494    0.529604    0.360581
     31          8           0       -0.692681   -1.102386   -0.376149
     32          8           0       -1.918169   -2.860163   -0.647674
     33          1           0       -2.822041   -3.171583   -0.568422
     34          1           0       -2.905225    0.983581    1.218151
     35          1           0       -3.136051    0.970317   -0.391360
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5104114      0.2809347      0.2151125
 Leave Link  202 at Mon Mar  8 20:12:29 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1977.6704885116 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2556
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.22D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     194
 GePol: Fraction of low-weight points (<1% of avg)   =       7.59%
 GePol: Cavity surface area                          =    337.347 Ang**2
 GePol: Cavity volume                                =    360.062 Ang**3
 Leave Link  301 at Mon Mar  8 20:12:29 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.11D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 20:12:30 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 20:12:30 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000527    0.000219   -0.000924 Ang=  -0.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000780   -0.000343    0.001414 Ang=   0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.96D-01
 Max alpha theta=  2.729 degrees.
 Max  beta theta=  3.193 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Mon Mar  8 20:12:32 2021, MaxMem=   805306368 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19599408.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.66D-15 for   2556.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.89D-15 for   2264   1466.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.55D-15 for   2556.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.34D-12 for   2314   2142.
 E= -2901.16076980442    
 DIIS: error= 3.05D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.16076980442     IErMin= 1 ErrMin= 3.05D-04
 ErrMax= 3.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 1.50D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.782 Goal=   None    Shift=    0.000
 Gap=   103.394 Goal=   None    Shift=    0.000
 RMSDP=1.02D-04 MaxDP=1.20D-02              OVMax= 1.47D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.70D-05    CP:  1.00D+00
 E= -2901.16080076397     Delta-E=       -0.000030959551 Rises=F Damp=F
 DIIS: error= 5.03D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.16080076397     IErMin= 2 ErrMin= 5.03D-05
 ErrMax= 5.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-06 BMatP= 1.50D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.902D-01 0.910D+00
 Coeff:      0.902D-01 0.910D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.53D-03 DE=-3.10D-05 OVMax= 3.17D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  1.00D+00  1.03D+00
 E= -2901.16080153925     Delta-E=       -0.000000775275 Rises=F Damp=F
 DIIS: error= 4.95D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.16080153925     IErMin= 3 ErrMin= 4.95D-05
 ErrMax= 4.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 8.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-02 0.396D+00 0.598D+00
 Coeff:      0.578D-02 0.396D+00 0.598D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.75D-06 MaxDP=6.80D-04 DE=-7.75D-07 OVMax= 2.71D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.12D-06    CP:  1.00D+00  1.04D+00  8.35D-01
 E= -2901.16080211903     Delta-E=       -0.000000579785 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.16080211903     IErMin= 4 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-07 BMatP= 3.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-01 0.583D-01 0.305D+00 0.647D+00
 Coeff:     -0.100D-01 0.583D-01 0.305D+00 0.647D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.32D-04 DE=-5.80D-07 OVMax= 7.03D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.64D-07    CP:  1.00D+00  1.05D+00  8.33D-01  7.40D-01
 E= -2901.16080221264     Delta-E=       -0.000000093606 Rises=F Damp=F
 DIIS: error= 3.19D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.16080221264     IErMin= 5 ErrMin= 3.19D-06
 ErrMax= 3.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 6.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-02 0.818D-02 0.118D+00 0.298D+00 0.581D+00
 Coeff:     -0.501D-02 0.818D-02 0.118D+00 0.298D+00 0.581D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.53D-07 MaxDP=4.14D-05 DE=-9.36D-08 OVMax= 1.32D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.00D+00  1.05D+00  8.37D-01  7.22D-01  1.11D+00
 E= -2901.16080221652     Delta-E=       -0.000000003880 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.16080221652     IErMin= 6 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 3.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-03-0.772D-02-0.336D-02 0.929D-02 0.275D+00 0.727D+00
 Coeff:     -0.437D-03-0.772D-02-0.336D-02 0.929D-02 0.275D+00 0.727D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.35D-05 DE=-3.88D-09 OVMax= 8.42D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.11D-08    CP:  1.00D+00  1.05D+00  8.38D-01  7.29D-01  1.17D+00
                    CP:  1.07D+00
 E= -2901.16080221744     Delta-E=       -0.000000000920 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.16080221744     IErMin= 7 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 5.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-03-0.530D-02-0.169D-01-0.352D-01 0.570D-01 0.375D+00
 Coeff-Com:  0.625D+00
 Coeff:      0.404D-03-0.530D-02-0.169D-01-0.352D-01 0.570D-01 0.375D+00
 Coeff:      0.625D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=2.14D-06 DE=-9.20D-10 OVMax= 6.12D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.40D-08    CP:  1.00D+00  1.05D+00  8.37D-01  7.32D-01  1.20D+00
                    CP:  1.06D+00  9.93D-01
 E= -2901.16080221774     Delta-E=       -0.000000000301 Rises=F Damp=F
 DIIS: error= 9.76D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.16080221774     IErMin= 8 ErrMin= 9.76D-07
 ErrMax= 9.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-03-0.815D-03-0.414D-02-0.111D-01-0.126D-01 0.408D-01
 Coeff-Com:  0.163D+00 0.825D+00
 Coeff:      0.154D-03-0.815D-03-0.414D-02-0.111D-01-0.126D-01 0.408D-01
 Coeff:      0.163D+00 0.825D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.46D-08 MaxDP=2.39D-06 DE=-3.01D-10 OVMax= 6.89D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  1.00D+00  1.05D+00  8.37D-01  7.31D-01  1.21D+00
                    CP:  1.09D+00  1.06D+00  1.35D+00
 E= -2901.16080221794     Delta-E=       -0.000000000194 Rises=F Damp=F
 DIIS: error= 8.94D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.16080221794     IErMin= 9 ErrMin= 8.94D-07
 ErrMax= 8.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-03 0.216D-02 0.679D-02 0.127D-01-0.289D-01-0.159D+00
 Coeff-Com: -0.241D+00 0.181D+00 0.123D+01
 Coeff:     -0.137D-03 0.216D-02 0.679D-02 0.127D-01-0.289D-01-0.159D+00
 Coeff:     -0.241D+00 0.181D+00 0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.41D-08 MaxDP=4.08D-06 DE=-1.94D-10 OVMax= 1.18D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.00D+00  1.05D+00  8.37D-01  7.30D-01  1.22D+00
                    CP:  1.10D+00  1.19D+00  1.90D+00  2.11D+00
 E= -2901.16080221825     Delta-E=       -0.000000000319 Rises=F Damp=F
 DIIS: error= 7.97D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.16080221825     IErMin=10 ErrMin= 7.97D-07
 ErrMax= 7.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-03-0.268D-04 0.124D-02 0.692D-02 0.329D-01 0.288D-01
 Coeff-Com: -0.634D-01-0.118D+01-0.680D+00 0.285D+01
 Coeff:     -0.116D-03-0.268D-04 0.124D-02 0.692D-02 0.329D-01 0.288D-01
 Coeff:     -0.634D-01-0.118D+01-0.680D+00 0.285D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=9.23D-08 MaxDP=1.12D-05 DE=-3.19D-10 OVMax= 3.28D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.00D+00  1.05D+00  8.38D-01  7.30D-01  1.22D+00
                    CP:  1.12D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.16080221899     Delta-E=       -0.000000000731 Rises=F Damp=F
 DIIS: error= 5.40D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.16080221899     IErMin=11 ErrMin= 5.40D-07
 ErrMax= 5.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 9.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-04-0.159D-02-0.449D-02-0.491D-02 0.360D-01 0.132D+00
 Coeff-Com:  0.136D+00-0.725D+00-0.124D+01 0.143D+01 0.125D+01
 Coeff:      0.371D-04-0.159D-02-0.449D-02-0.491D-02 0.360D-01 0.132D+00
 Coeff:      0.136D+00-0.725D+00-0.124D+01 0.143D+01 0.125D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=8.23D-08 MaxDP=9.87D-06 DE=-7.31D-10 OVMax= 2.93D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.43D-08    CP:  1.00D+00  1.05D+00  8.38D-01  7.30D-01  1.23D+00
                    CP:  1.12D+00  1.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.32D+00
 E= -2901.16080221933     Delta-E=       -0.000000000347 Rises=F Damp=F
 DIIS: error= 3.04D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.16080221933     IErMin=12 ErrMin= 3.04D-07
 ErrMax= 3.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 4.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.459D-04-0.731D-03-0.239D-02-0.359D-02 0.752D-02 0.521D-01
 Coeff-Com:  0.719D-01-0.571D-01-0.380D+00-0.407D-01 0.549D+00 0.804D+00
 Coeff:      0.459D-04-0.731D-03-0.239D-02-0.359D-02 0.752D-02 0.521D-01
 Coeff:      0.719D-01-0.571D-01-0.380D+00-0.407D-01 0.549D+00 0.804D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=2.53D-08 MaxDP=2.79D-06 DE=-3.47D-10 OVMax= 8.79D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.80D-09    CP:  1.00D+00  1.05D+00  8.38D-01  7.30D-01  1.23D+00
                    CP:  1.13D+00  1.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.73D+00  1.27D+00
 E= -2901.16080221930     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 2.28D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2901.16080221933     IErMin=13 ErrMin= 2.28D-07
 ErrMax= 2.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 1.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.355D-05 0.148D-03 0.357D-03 0.319D-03-0.621D-02-0.153D-01
 Coeff-Com: -0.113D-01 0.146D+00 0.191D+00-0.354D+00-0.131D+00 0.269D+00
 Coeff-Com:  0.912D+00
 Coeff:      0.355D-05 0.148D-03 0.357D-03 0.319D-03-0.621D-02-0.153D-01
 Coeff:     -0.113D-01 0.146D+00 0.191D+00-0.354D+00-0.131D+00 0.269D+00
 Coeff:      0.912D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=9.37D-09 MaxDP=9.39D-07 DE= 3.00D-11 OVMax= 3.42D-06

 Error on total polarization charges =  0.01191
 SCF Done:  E(UBHandHLYP) =  -2901.16080222     A.U. after   13 cycles
            NFock= 13  Conv=0.94D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.897066751096D+03 PE=-1.080706812864D+04 EE= 3.031170086812D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Mon Mar  8 20:28:36 2021, MaxMem=   805306368 cpu:      3852.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 Leave Link  701 at Mon Mar  8 20:28:44 2021, MaxMem=   805306368 cpu:        33.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 20:28:44 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 20:31:12 2021, MaxMem=   805306368 cpu:       589.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.32278350D+00-7.54179385D+00 5.97651112D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000899912   -0.000807984   -0.000823636
      2        6          -0.000604163   -0.000039653   -0.000970382
      3        1          -0.000524484    0.000391582    0.000116111
      4        1          -0.000647669    0.000134307    0.000268455
      5        1          -0.000144001   -0.000300182   -0.000197230
      6        1          -0.001200915   -0.001562539    0.000309498
      7        6           0.001098046    0.001471035   -0.000501352
      8        6           0.002633398   -0.000981320   -0.001921719
      9        1           0.001598989    0.000170921    0.000026162
     10        1           0.000477991   -0.001131056    0.000355183
     11        1           0.002726816    0.000279976    0.000614141
     12        1          -0.000146538    0.000402791   -0.000142658
     13       29           0.011227901    0.000072628    0.007599316
     14       17           0.001543369   -0.005292489    0.001160909
     15        8          -0.025923247    0.001836282   -0.014380041
     16        8          -0.005698471   -0.000509382    0.001209364
     17        1          -0.001717211    0.000314386    0.000035530
     18        1           0.001635562   -0.001274256   -0.011490800
     19        1           0.020542001    0.009010465    0.007427299
     20        1           0.004506323   -0.012298191    0.017971764
     21        7          -0.001088250   -0.001605221   -0.000157679
     22        6          -0.019206612   -0.008145841    0.000511192
     23        8           0.027053021    0.013049707   -0.001065723
     24        8           0.001325921    0.000916181   -0.001286790
     25        1          -0.004859441   -0.002387406    0.001354277
     26        1          -0.001106984    0.000290317    0.000401567
     27        1           0.000349225    0.000807149   -0.000190014
     28        1          -0.006193598    0.002369885   -0.003823093
     29        6           0.002390722    0.013032729   -0.001989488
     30        7           0.004971355    0.005932890    0.001447784
     31        8          -0.010695121   -0.009432846   -0.002157385
     32        8           0.002480211   -0.005143019    0.001123922
     33        1          -0.002550104   -0.000178435    0.000400375
     34        1          -0.001101570    0.001100565   -0.003642535
     35        1          -0.002252559   -0.000493974    0.002407680
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027053021 RMS     0.006411318
 Leave Link  716 at Mon Mar  8 20:31:12 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   5 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    2    3    5
 ITU=  0  0  1  0  0
     Eigenvalues ---   -0.02208  -0.00512  -0.00224  -0.00127  -0.00072
     Eigenvalues ---   -0.00033  -0.00001   0.00028   0.00078   0.00121
     Eigenvalues ---    0.00144   0.00203   0.00208   0.00281   0.00390
     Eigenvalues ---    0.00416   0.00478   0.00535   0.00633   0.00700
     Eigenvalues ---    0.00909   0.01017   0.01157   0.01486   0.01578
     Eigenvalues ---    0.01713   0.01728   0.01834   0.02178   0.02263
     Eigenvalues ---    0.02783   0.03055   0.03220   0.03808   0.04180
     Eigenvalues ---    0.04595   0.04902   0.04994   0.05510   0.05666
     Eigenvalues ---    0.05858   0.06099   0.06577   0.07076   0.07432
     Eigenvalues ---    0.08539   0.08654   0.08751   0.09443   0.09984
     Eigenvalues ---    0.11177   0.11465   0.12100   0.12716   0.13317
     Eigenvalues ---    0.14627   0.15104   0.15495   0.16166   0.17010
     Eigenvalues ---    0.17169   0.17334   0.18168   0.21876   0.22667
     Eigenvalues ---    0.24755   0.26183   0.28577   0.28745   0.30849
     Eigenvalues ---    0.31959   0.34230   0.48571   0.52446   0.53449
     Eigenvalues ---    0.54655   0.72223   0.73464   0.80237   0.81660
     Eigenvalues ---    0.83637   0.86734   0.88425   0.90514   0.93588
     Eigenvalues ---    0.94524   0.95550   0.96716   0.99877   1.01942
     Eigenvalues ---    1.11841   1.14867   1.16381   1.24780   1.28340
     Eigenvalues ---    1.31858   1.62982   1.88333   1.98012
 Eigenvalue     1 is  -2.21D-02 should be greater than     0.000000 Eigenvector:
                          Z23       Z19       Z20       Z25       Y15
   1                    0.51947  -0.36417   0.35121  -0.33727  -0.23957
                          Y19       Z15       X20       Y25       X23
   1                   -0.22267  -0.19427   0.18559   0.16226   0.13552
 Eigenvalue     2 is  -5.12D-03 should be greater than     0.000000 Eigenvector:
                          Z19       Y18       Z25       Y19       Z23
   1                    0.43332   0.35124  -0.31504   0.25964   0.24592
                          Y15       X18       Z24       Z15       X16
   1                    0.21474   0.20109  -0.16101   0.15692   0.14934
 Eigenvalue     3 is  -2.24D-03 should be greater than     0.000000 Eigenvector:
                          Y18       X18       Z25       Z19       X16
   1                    0.49434   0.33999   0.32863  -0.29592   0.27770
                          Y19       Z24       Y16       X14       Y25
   1                   -0.21712   0.18263   0.15955  -0.14615  -0.14026
 Eigenvalue     4 is  -1.27D-03 should be greater than     0.000000 Eigenvector:
                          Y18       X25       X24       Y23       Z20
   1                    0.44609  -0.30499  -0.26585  -0.25316  -0.18412
                          X17       Y3        Y10       Z15       Y34
   1                   -0.16884   0.15414   0.15080  -0.14689   0.14503
 Eigenvalue     5 is  -7.24D-04 should be greater than     0.000000 Eigenvector:
                          Z23       Z24       Z28       Y6        Z27
   1                    0.27918   0.24851  -0.23491   0.22809  -0.20126
                          Z26       Z3        Z17       Y26       Z25
   1                   -0.18465  -0.18416  -0.18366   0.17667   0.17641
 Eigenvalue     6 is  -3.26D-04 should be greater than     0.000000 Eigenvector:
                          X17       Y18       X18       X16       Z11
   1                    0.39524  -0.31163   0.25813   0.22655   0.20902
                          Z10       X11       X12       Z18       Z7
   1                    0.20155  -0.17630  -0.17573  -0.16272   0.15425
 Eigenvalue     7 is  -1.15D-05 should be greater than     0.000000 Eigenvector:
                          Z4        Z28       X27       Y5        X5
   1                    0.35992  -0.31848  -0.28781  -0.27917  -0.24488
                          Z3        Y4        Z1        Y1        Y3
   1                    0.23318  -0.21487   0.19987  -0.18058  -0.17701
 RFO step:  Lambda=-2.67040875D-02 EMin=-2.20771995D-02
 Quartic linear search produced a step of -0.05748.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.405
 TrRot=  0.002860 -0.002700  0.005541 -1.170418 -0.002266  1.170958
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.83933  -0.00090   0.00020  -0.01332  -0.00825  -7.84758
    Y1       -3.02562  -0.00081  -0.00005  -0.00259  -0.01044  -3.03606
    Z1       -0.40577  -0.00082   0.00007  -0.01203  -0.00702  -0.41280
    X2       -5.24145  -0.00060   0.00034  -0.01629  -0.01216  -5.25361
    Y2       -3.00297  -0.00004  -0.00019   0.00425   0.00014  -3.00283
    Z2        0.78881  -0.00097  -0.00006  -0.01420  -0.00710   0.78171
    X3       -9.12821  -0.00052   0.00027  -0.01173  -0.00821  -9.13642
    Y3       -1.91233   0.00039  -0.00005  -0.00533  -0.01151  -1.92384
    Z3        0.72639   0.00012   0.00015  -0.00589  -0.00426   0.72213
    X4       -8.58541  -0.00065   0.00012  -0.01027  -0.00422  -8.58963
    Y4       -4.93135   0.00013  -0.00001  -0.00345  -0.01176  -4.94311
    Z4       -0.45315   0.00027  -0.00008  -0.00546   0.00272  -0.45043
    X5       -7.80127  -0.00014   0.00014  -0.01740  -0.01111  -7.81238
    Y5       -2.28360  -0.00030   0.00004   0.00117  -0.01056  -2.29416
    Z5       -2.31440  -0.00020   0.00010  -0.01001  -0.00650  -2.32090
    X6       -5.32358  -0.00120   0.00039  -0.01825  -0.01535  -5.33893
    Y6       -3.72406  -0.00156  -0.00031  -0.01555  -0.01583  -3.73989
    Z6        2.70429   0.00031  -0.00012  -0.01914  -0.01063   2.69366
    X7        6.05042   0.00110  -0.00015   0.00737   0.00735   6.05777
    Y7        5.77900   0.00147  -0.00007  -0.00134  -0.00177   5.77723
    Z7       -0.41872  -0.00050   0.00016  -0.02179  -0.02281  -0.44152
    X8        4.42619   0.00263  -0.00014  -0.00455  -0.00440   4.42179
    Y8        3.69405  -0.00098  -0.00008   0.00019   0.00118   3.69522
    Z8        0.69831  -0.00192   0.00016  -0.03728  -0.03540   0.66291
    X9        6.41539   0.00160  -0.00020   0.01385   0.01572   6.43111
    Y9        5.44061   0.00017  -0.00009   0.00597   0.00157   5.44217
    Z9       -2.40647   0.00003   0.00016  -0.02160  -0.02159  -2.42806
   X10        7.82516   0.00048  -0.00015   0.00616   0.00519   7.83035
   Y10        5.91279  -0.00113  -0.00002  -0.03358  -0.03088   5.88190
   Z10        0.58524   0.00036   0.00014  -0.01389  -0.01358   0.57166
   X11        5.12547   0.00273  -0.00023   0.02899   0.02773   5.15320
   Y11        7.60308   0.00028  -0.00011   0.00632   0.00580   7.60888
   Z11       -0.22245   0.00061   0.00015  -0.00746  -0.01311  -0.23556
   X12        3.97683  -0.00015  -0.00015  -0.00420  -0.00604   3.97079
   Y12        4.18326   0.00040  -0.00004  -0.00384   0.00100   4.18426
   Z12        2.64358  -0.00014   0.00016  -0.03560  -0.03513   2.60846
   X13        2.72455   0.01123  -0.00080   0.01772   0.02067   2.74522
   Y13       -1.68176   0.00007  -0.00017   0.00458   0.00321  -1.67855
   Z13       -0.04473   0.00760  -0.00018   0.05370   0.06499   0.02025
   X14        4.81651   0.00154  -0.00063   0.05268   0.05675   4.87326
   Y14       -5.10560  -0.00529   0.00001  -0.02204  -0.01993  -5.12553
   Z14        1.03629   0.00116  -0.00016  -0.00030   0.02008   1.05636
   X15        1.41143  -0.02592  -0.00022  -0.04940  -0.04989   1.36154
   Y15       -0.64556   0.00184  -0.00275  -0.04963  -0.04606  -0.69162
   Z15        4.01692  -0.01438  -0.00161  -0.04490  -0.03832   3.97860
   X16        3.59552  -0.00570   0.00025  -0.03941  -0.03189   3.56363
   Y16       -1.72770  -0.00051   0.00025  -0.01732  -0.02604  -1.75374
   Z16       -3.93758   0.00121  -0.00006   0.01050   0.02277  -3.91480
   X17        4.34601  -0.00172   0.00012  -0.00517   0.00360   4.34961
   Y17       -3.23294   0.00031   0.00023   0.00561  -0.00411  -3.23705
   Z17       -4.59950   0.00004  -0.00019  -0.00119   0.01474  -4.58477
   X18        1.89525   0.00164   0.00011   0.00514   0.01310   1.90834
   Y18       -1.65910  -0.00127   0.00017   0.01587   0.00466  -1.65444
   Z18       -4.53750  -0.01149   0.00033  -0.11588  -0.10489  -4.64238
   X19       -0.09721   0.02054  -0.00458  -0.00489  -0.00961  -0.10682
   Y19       -1.63705   0.00901   0.00403  -0.03892  -0.02844  -1.66549
   Z19        4.36874   0.00743  -0.00006   0.03895   0.04782   4.41656
   X20        0.78885   0.00451   0.00587   0.05153   0.05645   0.84531
   Y20        0.98020  -0.01230   0.00151   0.07764   0.08455   1.06475
   Z20        3.44275   0.01797   0.00346   0.21622   0.22375   3.66649
   X21       -4.25847  -0.00109   0.00038  -0.02872  -0.02617  -4.28464
   Y21       -0.36833  -0.00161  -0.00016   0.00456   0.00147  -0.36686
   Z21        0.98758  -0.00016  -0.00018   0.01225   0.01458   1.00216
   X22       -3.20393  -0.01921  -0.00020   0.02058   0.02614  -3.17780
   Y22       -4.51871  -0.00815  -0.00009   0.01481   0.00919  -4.50952
   Z22       -0.56112   0.00051  -0.00091   0.02506   0.03629  -0.52483
   X23       -1.12444   0.02705  -0.00120   0.09078   0.09493  -1.02951
   Y23       -3.70470   0.01305   0.00079  -0.03867  -0.04224  -3.74694
   Z23       -0.78332  -0.00107  -0.00430   0.25372   0.26186  -0.52145
   X24       -3.74843   0.00133   0.00004   0.00001   0.00786  -3.74057
   Y24       -6.76707   0.00092  -0.00082   0.07045   0.06176  -6.70531
   Z24       -1.39529  -0.00129   0.00096  -0.11746  -0.10027  -1.49556
   X25       -5.49336  -0.00486   0.00031  -0.01953  -0.01123  -5.50459
   Y25       -7.18846  -0.00239  -0.00124   0.09589   0.08591  -7.10255
   Z25       -1.27243   0.00135   0.00232  -0.20451  -0.18669  -1.45912
   X26       -5.14170  -0.00111   0.00034  -0.02936  -0.02860  -5.17031
   Y26        0.61504   0.00029  -0.00019  -0.00918  -0.00987   0.60517
   Z26        2.37481   0.00040  -0.00017   0.02143   0.02096   2.39577
   X27       -4.48204   0.00035   0.00018  -0.01963  -0.01637  -4.49841
   Y27        0.60492   0.00081  -0.00020   0.02049   0.01385   0.61876
   Z27       -0.65098  -0.00019  -0.00017   0.02090   0.02099  -0.62999
   X28       -2.37415  -0.00619   0.00043  -0.03000  -0.02770  -2.40185
   Y28       -0.39416   0.00237   0.00004   0.00107  -0.00003  -0.39419
   Z28        1.35800  -0.00382  -0.00039   0.00835   0.01220   1.37020
   X29        1.89228   0.00239  -0.00010  -0.01523  -0.01379   1.87848
   Y29        3.51033   0.01303  -0.00003  -0.00629  -0.00935   3.50098
   Z29       -0.61129  -0.00199   0.00002  -0.02788  -0.02798  -0.63926
   X30        5.54860   0.00497  -0.00024   0.00661   0.00802   5.55661
   Y30        1.15567   0.00593  -0.00010   0.01192   0.01349   1.16916
   Z30        0.68944   0.00145   0.00017  -0.03004  -0.02187   0.66757
   X31        0.82387  -0.01070  -0.00003  -0.02297  -0.02019   0.80368
   Y31        1.48607  -0.00943   0.00004  -0.00628  -0.01027   1.47581
   Z31       -0.82348  -0.00216  -0.00023  -0.01850  -0.01556  -0.83905
   X32        0.76941   0.00248  -0.00004  -0.01905  -0.01792   0.75149
   Y32        5.52069  -0.00514   0.00007  -0.00483  -0.01011   5.51058
   Z32       -1.43920   0.00112   0.00005  -0.01556  -0.02081  -1.46001
   X33        1.80603  -0.00255   0.00003  -0.02939  -0.02912   1.77691
   Y33        7.00151  -0.00018   0.00001   0.00033  -0.00415   6.99736
   Z33       -1.30193   0.00040   0.00013  -0.00556  -0.01294  -1.31487
   X34        6.44848  -0.00110  -0.00011   0.01469   0.01495   6.46344
   Y34        0.81626   0.00110  -0.00019   0.01559   0.02100   0.83725
   Z34        2.34073  -0.00364   0.00009  -0.03810  -0.02851   2.31222
   X35        6.85919  -0.00225  -0.00035  -0.00885  -0.00624   6.85295
   Y35        1.01590  -0.00049  -0.00022  -0.00467  -0.00542   1.01048
   Z35       -0.69790   0.00241   0.00007  -0.03835  -0.02880  -0.72671
         Item               Value     Threshold  Converged?
 Maximum Force            0.027053     0.000450     NO 
 RMS     Force            0.006411     0.000300     NO 
 Maximum Displacement     0.261865     0.001800     NO 
 RMS     Displacement     0.048627     0.001200     NO 
 Predicted change in Energy=-1.039923D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 20:31:12 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.152760   -1.606613   -0.218442
      2          6           0       -2.780091   -1.589028    0.413663
      3          1           0       -4.834785   -1.018053    0.382134
      4          1           0       -4.545438   -2.615780   -0.238357
      5          1           0       -4.134135   -1.214017   -1.228166
      6          1           0       -2.825240   -1.979066    1.425422
      7          6           0        3.205634    3.057177   -0.233643
      8          6           0        2.339910    1.955428    0.350796
      9          1           0        3.403195    2.879873   -1.284874
     10          1           0        4.143644    3.112569    0.302512
     11          1           0        2.726954    4.026447   -0.124652
     12          1           0        2.101251    2.214216    1.380336
     13         29           0        1.452706   -0.888252    0.010718
     14         17           0        2.578820   -2.712314    0.559004
     15          8           0        0.720494   -0.365991    2.105385
     16          8           0        1.885789   -0.928038   -2.071625
     17          1           0        2.301715   -1.712974   -2.426154
     18          1           0        1.009852   -0.875492   -2.456643
     19          1           0       -0.056528   -0.881339    2.337142
     20          1           0        0.447318    0.563442    1.940225
     21          7           0       -2.267335   -0.194135    0.530320
     22          6           0       -1.681617   -2.386336   -0.277727
     23          8           0       -0.544794   -1.982797   -0.275940
     24          8           0       -1.979426   -3.548295   -0.791415
     25          1           0       -2.912903   -3.758507   -0.772133
     26          1           0       -2.736008    0.320245    1.267787
     27          1           0       -2.380456    0.327436   -0.333374
     28          1           0       -1.271002   -0.208594    0.725081
     29          6           0        0.994051    1.852641   -0.338283
     30          7           0        2.940433    0.618693    0.353265
     31          8           0        0.425291    0.780963   -0.444003
     32          8           0        0.397672    2.916075   -0.772605
     33          1           0        0.940299    3.702846   -0.695801
     34          1           0        3.420303    0.443056    1.223575
     35          1           0        3.626427    0.534722   -0.384556
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511320   0.000000
     3  H    1.082707   2.132786   0.000000
     4  H    1.083055   2.143781   1.738236   0.000000
     5  H    1.083523   2.160943   1.767026   1.764605   0.000000
     6  H    2.145535   1.085276   2.459729   2.476418   3.056148
     7  C    8.711896   7.604941   9.035210   9.605288   8.550110
     8  C    7.427445   6.227482   7.766520   8.285593   7.379144
     9  H    8.852022   7.815953   9.264829   9.719987   8.577557
    10  H    9.558891   8.369915   9.883348  10.421452   9.464880
    11  H    8.892167   7.883584   9.104049   9.849862   8.703721
    12  H    7.501165   6.263116   7.717031   8.374216   7.578727
    13  Cu   5.655953   4.309295   6.299789   6.246929   5.731819
    14  Cl   6.865943   5.477301   7.606797   7.169390   7.106522
    15  O    5.539668   4.075762   5.852855   6.187464   5.949718
    16  O    6.352860   5.327664   7.155079   6.897102   6.085450
    17  H    6.822430   5.822772   7.700587   7.244654   6.565387
    18  H    5.674209   4.807438   6.499136   6.229819   5.299468
    19  H    4.882228   3.408576   5.164541   5.458185   5.426691
    20  H    5.525369   4.168895   5.729693   6.307240   5.847032
    21  N    2.471956   1.490723   2.700482   3.412474   2.759960
    22  C    2.591917   1.523274   3.500013   2.873267   2.879672
    23  O    3.627980   2.372163   4.446101   4.050584   3.792246
    24  O    2.970153   2.435571   3.991544   2.785655   3.206615
    25  H    2.544498   2.475962   3.540630   2.062986   2.858987
    26  H    2.815820   2.092079   2.642023   3.763342   3.246306
    27  H    2.625799   2.095378   2.888949   3.654955   2.500425
    28  H    3.339045   2.068799   3.670611   4.176683   3.608820
    29  C    6.202456   5.162815   6.537218   7.117774   6.041074
    30  N    7.456020   6.132053   7.945678   8.176190   7.477250
    31  O    5.168167   4.077612   5.620264   6.023977   5.038177
    32  O    6.439584   5.639270   6.647511   7.437821   6.148372
    33  H    7.372753   6.563242   7.536606   8.380191   7.085820
    34  H    7.976957   6.574968   8.425517   8.657178   8.113351
    35  H    8.070233   6.796391   8.636610   8.759361   7.999756
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.030422   0.000000
     8  C    6.581325   1.518189   0.000000
     9  H    8.351550   1.084229   2.158840   0.000000
    10  H    8.703506   1.081847   2.143540   1.766977   0.000000
    11  H    8.324408   1.086507   2.159855   1.765799   1.739152
    12  H    6.469618   2.129595   1.088063   3.039984   2.477925
    13  Cu   4.635956   4.324219   2.998216   4.436409   4.830410
    14  Cl   5.521975   5.857321   4.678487   5.945758   6.036864
    15  O    3.954313   4.833740   3.330176   5.406142   5.202757
    16  O    5.960520   4.582805   3.793247   4.173928   5.202013
    17  H    6.418030   5.327148   4.601095   4.859014   5.841590
    18  H    5.567427   5.022855   4.202961   4.604769   5.773926
    19  H    3.114804   5.723857   4.211381   6.263816   6.142676
    20  H    4.176003   4.307287   2.836514   4.950184   4.779433
    21  N    2.073269   6.411556   5.087195   6.700698   7.217121
    22  C    2.091521   7.315667   5.951355   7.389357   8.031706
    23  O    2.845185   6.282422   4.921781   6.344298   6.948296
    24  O    2.844688   8.415950   7.088884   8.398658   9.113494
    25  H    2.829018   9.174966   7.842325   9.177368   9.907643
    26  H    2.306434   6.711796   5.411067   7.124436   7.487219
    27  H    2.934476   6.218185   5.039871   6.393035   7.122162
    28  H    2.457784   5.623583   4.226319   5.952030   6.366089
    29  C    5.690309   2.520507   1.515498   2.784818   3.452242
    30  N    6.414114   2.522101   1.465433   2.830297   2.769424
    31  O    4.656014   3.599404   2.382612   3.739037   4.451946
    32  O    6.259464   2.862697   2.440730   3.049081   3.902152
    33  H    7.138837   2.400462   2.471385   2.662733   3.406827
    34  H    6.701807   3.000533   2.053353   3.497240   2.915113
    35  H    7.156756   2.561761   2.052869   2.521932   2.717512
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.437350   0.000000
    13  Cu   5.079005   3.452791   0.000000
    14  Cl   6.774970   5.017306   2.212681   0.000000
    15  O    5.319065   3.014905   2.279588   3.368962   0.000000
    16  O    5.389358   4.672923   2.127274   3.253328   4.372782
    17  H    6.198281   5.472876   2.709119   3.160164   4.984924
    18  H    5.693472   5.045776   2.506821   3.863898   4.599503
    19  H    6.155856   3.892807   2.773100   3.668693   0.960759
    20  H    4.631723   2.402920   2.615573   4.145076   0.982725
    21  N    6.571546   5.060358   3.819749   5.461434   3.381935
    22  C    7.783489   6.182583   3.485891   4.354045   3.940959
    23  O    6.843847   5.230652   2.295694   3.314558   3.144157
    24  O    8.942668   7.387486   4.415742   4.827018   5.080165
    25  H    9.634974   8.090011   5.282969   5.746779   5.743766
    26  H    6.746761   5.196044   4.537181   6.160048   3.622140
    27  H    6.309666   5.155815   4.036016   5.884797   4.005531
    28  H    5.885684   4.203743   2.896694   4.595359   2.428182
    29  C    2.788194   2.076121   2.800832   4.914818   3.311899
    30  N    3.447718   2.074800   2.145123   3.356889   2.994604
    31  O    3.991592   2.862039   2.012121   4.224535   2.811055
    32  O    2.660512   2.833714   4.024872   6.181371   4.377099
    33  H    1.903435   2.806095   4.673318   6.738959   4.944733
    34  H    3.890905   2.213929   2.667366   3.332582   2.953153
    35  H    3.615071   2.874318   2.627957   3.539919   3.931353
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.956457   0.000000
    18  H    0.958262   1.539875   0.000000
    19  H    4.817883   5.379769   4.910965   0.000000
    20  H    4.515379   5.261760   4.660411   1.580758   0.000000
    21  N    4.955519   5.650117   4.486218   2.936753   3.151364
    22  C    4.251010   4.575597   3.778138   3.426875   4.260618
    23  O    3.200740   3.577547   2.898020   2.877466   3.518381
    24  O    4.841960   4.936491   4.341963   4.538508   5.500666
    25  H    5.720811   5.840568   5.151442   5.109262   6.109600
    26  H    5.837028   6.569462   5.415962   3.125210   3.262650
    27  H    4.774786   5.519576   4.177260   3.740779   3.636104
    28  H    4.278375   4.995773   3.971199   2.127504   2.241704
    29  C    3.395857   4.333912   3.454043   3.966896   2.674425
    30  N    3.063453   3.683721   3.722273   3.894565   2.955861
    31  O    2.775408   3.697243   2.671381   3.275693   2.394232
    32  O    4.321938   5.271403   4.193654   4.929217   3.591210
    33  H    4.922594   5.846253   4.905771   5.586336   4.128864
    34  H    3.884967   4.384087   4.592695   3.883607   3.060510
    35  H    2.831199   3.312872   3.623357   4.793436   3.938549
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.408682   0.000000
    23  O    2.610845   1.206322   0.000000
    24  O    3.616665   1.304881   2.185101   0.000000
    25  H    3.849401   1.908758   3.001215   0.957047   0.000000
    26  H    1.013953   3.290279   3.533909   4.447284   4.563856
    27  H    1.015283   2.802861   2.951293   3.923254   4.143784
    28  H    1.015293   2.432444   2.162687   3.735669   4.188003
    29  C    3.947201   5.013161   4.133100   6.181990   6.851094
    30  N    5.273792   5.549026   4.394367   6.548213   7.395130
    31  O    3.024955   3.807688   2.933885   4.964457   5.644289
    32  O    4.298056   5.716984   5.013369   6.887600   7.450500
    33  H    5.194107   6.642843   5.891377   7.817480   8.397903
    34  H    5.765053   6.024031   4.884189   7.010573   7.857828
    35  H    6.008715   6.059647   4.873272   6.947096   7.832296
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.640179   0.000000
    28  H    1.649377   1.624359   0.000000
    29  C    4.340627   3.703183   3.241898   0.000000
    30  N    5.757379   5.372910   4.307997   2.406090   0.000000
    31  O    3.624404   2.844317   2.285474   1.217850   2.643465
    32  O    4.552087   3.822561   3.845920   1.294293   3.607101
    33  H    5.367766   4.748911   4.712550   1.885197   3.822705
    34  H    6.157695   6.007184   4.762508   3.211391   1.009238
    35  H    6.576992   6.010676   5.076280   2.944224   1.010950
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160427   0.000000
    33  H    2.977589   0.958828   0.000000
    34  H    3.444575   4.385984   4.523345   0.000000
    35  H    3.211143   4.030667   4.165232   1.623877   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.40D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.439218   -1.821982   -0.111176
      2          6           0        3.309891   -1.012956    0.483960
      3          1           0        4.650464   -2.671222    0.526335
      4          1           0        5.345239   -1.230065   -0.153237
      5          1           0        4.199047   -2.172906   -1.107766
      6          1           0        3.570156   -0.679423    1.483381
      7          6           0       -4.259349   -1.344271   -0.173272
      8          6           0       -2.916396   -0.926218    0.398223
      9          1           0       -4.313882   -1.129626   -1.234642
     10          1           0       -5.056595   -0.822316    0.338935
     11          1           0       -4.433298   -2.405759   -0.020035
     12          1           0       -2.875694   -1.231895    1.441672
     13         29           0       -0.540972    0.857060   -0.009915
     14         17           0       -0.399292    3.017120    0.448367
     15          8           0       -0.254952    0.095445    2.119558
     16          8           0       -0.863922    1.053211   -2.103363
     17          1           0       -0.745252    1.918044   -2.494248
     18          1           0       -0.180376    0.485865   -2.462738
     19          1           0        0.676168    0.073276    2.355320
     20          1           0       -0.572161   -0.825897    1.992059
     21          7           0        2.081719   -1.844787    0.631957
     22          6           0        2.881284    0.243943   -0.262275
     23          8           0        1.721585    0.575700   -0.278020
     24          8           0        3.800394    0.994411   -0.805182
     25          1           0        4.682201    0.624352   -0.767591
     26          1           0        2.162008   -2.504109    1.398083
     27          1           0        1.873381   -2.370925   -0.210999
     28          1           0        1.278643   -1.246534    0.799236
     29          6           0       -1.759208   -1.652790   -0.257323
     30          7           0       -2.628440    0.509511    0.341143
     31          8           0       -0.673293   -1.115851   -0.382398
     32          8           0       -1.890409   -2.882022   -0.640690
     33          1           0       -2.789421   -3.203653   -0.553045
     34          1           0       -2.919610    0.967478    1.192053
     35          1           0       -3.135684    0.944939   -0.417226
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5073679      0.2817044      0.2147970
 Leave Link  202 at Mon Mar  8 20:31:12 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1976.3484245700 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2559
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       7.39%
 GePol: Cavity surface area                          =    338.187 Ang**2
 GePol: Cavity volume                                =    360.945 Ang**3
 Leave Link  301 at Mon Mar  8 20:31:12 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.10D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   545   545   545   545   545 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 20:31:13 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 20:31:13 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.002258   -0.000476   -0.003367 Ang=   0.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.74900766510    
 Leave Link  401 at Mon Mar  8 20:31:25 2021, MaxMem=   805306368 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19645443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2547.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.93D-15 for   2530   1598.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2547.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.23D-10 for   2089   1894.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for      6.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.83D-15 for   2065    121.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2502.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.53D-16 for   2548   1783.
 E= -2901.14908556466    
 DIIS: error= 3.93D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.14908556466     IErMin= 1 ErrMin= 3.93D-03
 ErrMax= 3.93D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-02 BMatP= 5.72D-02
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.93D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.424 Goal=   None    Shift=    0.000
 Gap=     0.422 Goal=   None    Shift=    0.000
 GapD=    0.422 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.28D-03 MaxDP=7.74D-02              OVMax= 2.91D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.26D-03    CP:  9.84D-01
 E= -2901.16655970159     Delta-E=       -0.017474136928 Rises=F Damp=F
 DIIS: error= 8.80D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.16655970159     IErMin= 2 ErrMin= 8.80D-04
 ErrMax= 8.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 5.72D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.80D-03
 Coeff-Com: -0.720D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.713D-01 0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.84D-04 MaxDP=1.12D-02 DE=-1.75D-02 OVMax= 8.09D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.58D-04    CP:  9.82D-01  1.07D+00
 E= -2901.16705061010     Delta-E=       -0.000490908516 Rises=F Damp=F
 DIIS: error= 7.13D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.16705061010     IErMin= 3 ErrMin= 7.13D-04
 ErrMax= 7.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 2.56D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.13D-03
 EnCoef did     1 forward-backward iterations
 Coeff-Com: -0.736D-01 0.573D+00 0.500D+00
 Coeff-En:   0.000D+00 0.140D-02 0.999D+00
 Coeff:     -0.730D-01 0.569D+00 0.504D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.03D-05 MaxDP=4.22D-03 DE=-4.91D-04 OVMax= 4.06D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.01D-05    CP:  9.82D-01  1.08D+00  6.96D-01
 E= -2901.16746410259     Delta-E=       -0.000413492487 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.16746410259     IErMin= 4 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-05 BMatP= 2.56D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com: -0.133D-01 0.529D-01 0.144D+00 0.817D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.133D-01 0.528D-01 0.144D+00 0.817D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=2.14D-03 DE=-4.13D-04 OVMax= 1.09D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  9.82D-01  1.08D+00  7.33D-01  1.05D+00
 E= -2901.16747838666     Delta-E=       -0.000014284071 Rises=F Damp=F
 DIIS: error= 9.21D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.16747838666     IErMin= 5 ErrMin= 9.21D-05
 ErrMax= 9.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 8.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-02-0.578D-01 0.764D-02 0.461D+00 0.586D+00
 Coeff:      0.361D-02-0.578D-01 0.764D-02 0.461D+00 0.586D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.27D-06 MaxDP=4.45D-04 DE=-1.43D-05 OVMax= 6.12D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.31D-06    CP:  9.82D-01  1.08D+00  7.46D-01  1.08D+00  8.74D-01
 E= -2901.16748339899     Delta-E=       -0.000005012327 Rises=F Damp=F
 DIIS: error= 5.61D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.16748339899     IErMin= 6 ErrMin= 5.61D-05
 ErrMax= 5.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 3.47D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-02-0.286D-01-0.107D-01 0.963D-01 0.251D+00 0.689D+00
 Coeff:      0.268D-02-0.286D-01-0.107D-01 0.963D-01 0.251D+00 0.689D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=4.63D-04 DE=-5.01D-06 OVMax= 3.88D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.77D-06    CP:  9.82D-01  1.08D+00  7.50D-01  1.10D+00  8.51D-01
                    CP:  1.08D+00
 E= -2901.16748446504     Delta-E=       -0.000001066056 Rises=F Damp=F
 DIIS: error= 5.35D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.16748446504     IErMin= 7 ErrMin= 5.35D-05
 ErrMax= 5.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-07 BMatP= 2.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.647D-03-0.305D-02-0.654D-02-0.438D-01 0.786D-02 0.317D+00
 Coeff-Com:  0.727D+00
 Coeff:      0.647D-03-0.305D-02-0.654D-02-0.438D-01 0.786D-02 0.317D+00
 Coeff:      0.727D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=1.52D-04 DE=-1.07D-06 OVMax= 4.10D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  9.82D-01  1.08D+00  7.51D-01  1.10D+00  9.04D-01
                    CP:  1.15D+00  1.29D+00
 E= -2901.16748531086     Delta-E=       -0.000000845815 Rises=F Damp=F
 DIIS: error= 4.82D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.16748531086     IErMin= 8 ErrMin= 4.82D-05
 ErrMax= 4.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 9.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.539D-03 0.714D-02 0.895D-03-0.402D-01-0.669D-01-0.751D-01
 Coeff-Com:  0.222D+00 0.952D+00
 Coeff:     -0.539D-03 0.714D-02 0.895D-03-0.402D-01-0.669D-01-0.751D-01
 Coeff:      0.222D+00 0.952D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=1.47D-04 DE=-8.46D-07 OVMax= 5.17D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.82D-01  1.08D+00  7.51D-01  1.10D+00  9.18D-01
                    CP:  1.27D+00  1.53D+00  1.57D+00
 E= -2901.16748623051     Delta-E=       -0.000000919654 Rises=F Damp=F
 DIIS: error= 4.29D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.16748623051     IErMin= 9 ErrMin= 4.29D-05
 ErrMax= 4.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 5.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-03 0.292D-03 0.474D-02 0.460D-01 0.149D-01-0.216D+00
 Coeff-Com: -0.627D+00-0.267D+00 0.204D+01
 Coeff:     -0.314D-03 0.292D-03 0.474D-02 0.460D-01 0.149D-01-0.216D+00
 Coeff:     -0.627D+00-0.267D+00 0.204D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.42D-06 MaxDP=3.39D-04 DE=-9.20D-07 OVMax= 1.20D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  9.82D-01  1.08D+00  7.52D-01  1.10D+00  9.43D-01
                    CP:  1.42D+00  2.02D+00  3.00D+00  2.96D+00
 E= -2901.16748803824     Delta-E=       -0.000001807731 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.16748803824     IErMin=10 ErrMin= 3.05D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 3.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.655D-03-0.112D-01 0.479D-03 0.797D-01 0.112D+00 0.178D-01
 Coeff-Com: -0.650D+00-0.173D+01 0.977D+00 0.221D+01
 Coeff:      0.655D-03-0.112D-01 0.479D-03 0.797D-01 0.112D+00 0.178D-01
 Coeff:     -0.650D+00-0.173D+01 0.977D+00 0.221D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.75D-06 MaxDP=7.68D-04 DE=-1.81D-06 OVMax= 2.80D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.42D-06    CP:  9.82D-01  1.08D+00  7.56D-01  1.09D+00  1.01D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.16749064389     Delta-E=       -0.000002605649 Rises=F Damp=F
 DIIS: error= 1.97D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.16749064389     IErMin=11 ErrMin= 1.97D-05
 ErrMax= 1.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.502D-03-0.665D-02-0.157D-02 0.305D-01 0.547D-01 0.939D-01
 Coeff-Com: -0.167D+00-0.845D+00-0.122D+00 0.117D+01 0.792D+00
 Coeff:      0.502D-03-0.665D-02-0.157D-02 0.305D-01 0.547D-01 0.939D-01
 Coeff:     -0.167D+00-0.845D+00-0.122D+00 0.117D+01 0.792D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.85D-06 MaxDP=2.82D-04 DE=-2.61D-06 OVMax= 1.04D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  9.82D-01  1.08D+00  7.57D-01  1.09D+00  1.03D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00
 E= -2901.16749110858     Delta-E=       -0.000000464684 Rises=F Damp=F
 DIIS: error= 1.77D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.16749110858     IErMin=12 ErrMin= 1.77D-05
 ErrMax= 1.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 1.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-04 0.191D-02-0.793D-03-0.177D-01-0.260D-01 0.394D-01
 Coeff-Com:  0.150D+00 0.340D+00-0.382D+00-0.379D+00 0.244D+00 0.103D+01
 Coeff:     -0.843D-04 0.191D-02-0.793D-03-0.177D-01-0.260D-01 0.394D-01
 Coeff:      0.150D+00 0.340D+00-0.382D+00-0.379D+00 0.244D+00 0.103D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.29D-04 DE=-4.65D-07 OVMax= 4.70D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.57D-07    CP:  9.82D-01  1.08D+00  7.57D-01  1.09D+00  1.04D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.46D+00
 E= -2901.16749127250     Delta-E=       -0.000000163927 Rises=F Damp=F
 DIIS: error= 1.61D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.16749127250     IErMin=13 ErrMin= 1.61D-05
 ErrMax= 1.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 4.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-03 0.266D-02 0.349D-03-0.133D-01-0.248D-01-0.167D-01
 Coeff-Com:  0.728D-01 0.359D+00-0.381D-01-0.463D+00-0.243D+00 0.206D+00
 Coeff-Com:  0.116D+01
 Coeff:     -0.185D-03 0.266D-02 0.349D-03-0.133D-01-0.248D-01-0.167D-01
 Coeff:      0.728D-01 0.359D+00-0.381D-01-0.463D+00-0.243D+00 0.206D+00
 Coeff:      0.116D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.47D-07 MaxDP=8.04D-05 DE=-1.64D-07 OVMax= 3.12D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.72D-07    CP:  9.82D-01  1.08D+00  7.57D-01  1.09D+00  1.05D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.78D+00  1.85D+00
 E= -2901.16749138011     Delta-E=       -0.000000107611 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.16749138011     IErMin=14 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 3.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-04-0.821D-03 0.671D-03 0.103D-01 0.138D-01-0.325D-01
 Coeff-Com: -0.106D+00-0.194D+00 0.294D+00 0.207D+00-0.238D+00-0.785D+00
 Coeff-Com:  0.197D+00 0.163D+01
 Coeff:      0.125D-04-0.821D-03 0.671D-03 0.103D-01 0.138D-01-0.325D-01
 Coeff:     -0.106D+00-0.194D+00 0.294D+00 0.207D+00-0.238D+00-0.785D+00
 Coeff:      0.197D+00 0.163D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.06D-04 DE=-1.08D-07 OVMax= 4.34D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.57D-07    CP:  9.82D-01  1.08D+00  7.57D-01  1.09D+00  1.05D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  2.17D+00  3.00D+00  2.63D+00
 E= -2901.16749151816     Delta-E=       -0.000000138041 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.16749151816     IErMin=15 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 2.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-03-0.295D-02-0.170D-03 0.153D-01 0.290D-01 0.410D-02
 Coeff-Com: -0.782D-01-0.398D+00 0.111D+00 0.453D+00 0.257D+00-0.307D+00
 Coeff-Com: -0.134D+01 0.152D+00 0.210D+01
 Coeff:      0.198D-03-0.295D-02-0.170D-03 0.153D-01 0.290D-01 0.410D-02
 Coeff:     -0.782D-01-0.398D+00 0.111D+00 0.453D+00 0.257D+00-0.307D+00
 Coeff:     -0.134D+01 0.152D+00 0.210D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=1.78D-04 DE=-1.38D-07 OVMax= 6.97D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.82D-01  1.08D+00  7.57D-01  1.09D+00  1.06D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  2.75D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.16749169340     Delta-E=       -0.000000175248 Rises=F Damp=F
 DIIS: error= 8.45D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.16749169340     IErMin=16 ErrMin= 8.45D-06
 ErrMax= 8.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-09 BMatP= 1.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-04 0.136D-03-0.343D-03-0.602D-02-0.314D-02 0.160D-01
 Coeff-Com:  0.944D-01 0.914D-01-0.210D+00-0.155D+00 0.303D+00 0.724D+00
 Coeff-Com: -0.574D+00-0.159D+01 0.641D+00 0.167D+01
 Coeff:      0.267D-04 0.136D-03-0.343D-03-0.602D-02-0.314D-02 0.160D-01
 Coeff:      0.944D-01 0.914D-01-0.210D+00-0.155D+00 0.303D+00 0.724D+00
 Coeff:     -0.574D+00-0.159D+01 0.641D+00 0.167D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.04D-06 MaxDP=1.97D-04 DE=-1.75D-07 OVMax= 7.50D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.74D-07    CP:  9.82D-01  1.08D+00  7.58D-01  1.09D+00  1.08D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00
 E= -2901.16749179566     Delta-E=       -0.000000102255 Rises=F Damp=F
 DIIS: error= 3.72D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.16749179566     IErMin=17 ErrMin= 3.72D-06
 ErrMax= 3.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 9.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-04 0.732D-03-0.702D-05-0.489D-02-0.772D-02 0.117D-02
 Coeff-Com:  0.384D-01 0.125D+00-0.767D-01-0.148D+00-0.304D-03 0.262D+00
 Coeff-Com:  0.215D+00-0.388D+00-0.475D+00 0.401D+00 0.106D+01
 Coeff:     -0.404D-04 0.732D-03-0.702D-05-0.489D-02-0.772D-02 0.117D-02
 Coeff:      0.384D-01 0.125D+00-0.767D-01-0.148D+00-0.304D-03 0.262D+00
 Coeff:      0.215D+00-0.388D+00-0.475D+00 0.401D+00 0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.84D-07 MaxDP=6.78D-05 DE=-1.02D-07 OVMax= 2.45D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  9.82D-01  1.08D+00  7.58D-01  1.09D+00  1.08D+00
                    CP:  2.13D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.43D+00
 E= -2901.16749180875     Delta-E=       -0.000000013087 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.16749180875     IErMin=18 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-10 BMatP= 2.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.842D-05 0.415D-04 0.430D-04 0.644D-03-0.492D-03-0.206D-02
 Coeff-Com: -0.158D-01-0.128D-02 0.295D-01 0.163D-01-0.647D-01-0.112D+00
 Coeff-Com:  0.153D+00 0.286D+00-0.248D+00-0.276D+00 0.254D+00 0.979D+00
 Coeff:     -0.842D-05 0.415D-04 0.430D-04 0.644D-03-0.492D-03-0.206D-02
 Coeff:     -0.158D-01-0.128D-02 0.295D-01 0.163D-01-0.647D-01-0.112D+00
 Coeff:      0.153D+00 0.286D+00-0.248D+00-0.276D+00 0.254D+00 0.979D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.06D-05 DE=-1.31D-08 OVMax= 6.87D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.37D-08    CP:  9.82D-01  1.08D+00  7.58D-01  1.09D+00  1.08D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.55D+00  1.37D+00
 E= -2901.16749181126     Delta-E=       -0.000000002511 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.16749181126     IErMin=19 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 9.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.216D-03 0.268D-04 0.149D-02 0.256D-02-0.935D-03
 Coeff-Com: -0.125D-01-0.405D-01 0.265D-01 0.490D-01-0.507D-02-0.964D-01
 Coeff-Com: -0.491D-01 0.164D+00 0.110D+00-0.156D+00-0.327D+00 0.726D-01
 Coeff-Com:  0.126D+01
 Coeff:      0.108D-04-0.216D-03 0.268D-04 0.149D-02 0.256D-02-0.935D-03
 Coeff:     -0.125D-01-0.405D-01 0.265D-01 0.490D-01-0.507D-02-0.964D-01
 Coeff:     -0.491D-01 0.164D+00 0.110D+00-0.156D+00-0.327D+00 0.726D-01
 Coeff:      0.126D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.20D-05 DE=-2.51D-09 OVMax= 3.78D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.47D-08    CP:  9.82D-01  1.08D+00  7.58D-01  1.09D+00  1.08D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.82D+00  1.61D+00  1.73D+00  1.81D+00
 E= -2901.16749181289     Delta-E=       -0.000000001629 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16749181289     IErMin=20 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-10 BMatP= 5.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.644D-05-0.626D-04-0.781D-05-0.938D-04 0.875D-03 0.134D-02
 Coeff-Com:  0.692D-02-0.964D-02-0.109D-01 0.692D-03 0.403D-01 0.448D-01
 Coeff-Com: -0.118D+00-0.138D+00 0.197D+00 0.146D+00-0.289D+00-0.701D+00
 Coeff-Com:  0.389D+00 0.144D+01
 Coeff:      0.644D-05-0.626D-04-0.781D-05-0.938D-04 0.875D-03 0.134D-02
 Coeff:      0.692D-02-0.964D-02-0.109D-01 0.692D-03 0.403D-01 0.448D-01
 Coeff:     -0.118D+00-0.138D+00 0.197D+00 0.146D+00-0.289D+00-0.701D+00
 Coeff:      0.389D+00 0.144D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=1.47D-05 DE=-1.63D-09 OVMax= 4.54D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.16749181475     Delta-E=       -0.000000001859 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16749181475     IErMin=20 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 4.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.813D-04-0.653D-04-0.673D-03-0.189D-02 0.276D-02 0.571D-02
 Coeff-Com:  0.250D-01-0.197D-01-0.264D-01 0.567D-02 0.629D-01 0.145D-01
 Coeff-Com: -0.118D+00-0.634D-01 0.135D+00 0.258D+00-0.102D+00-0.110D+01
 Coeff-Com:  0.434D-01 0.188D+01
 Coeff:      0.813D-04-0.653D-04-0.673D-03-0.189D-02 0.276D-02 0.571D-02
 Coeff:      0.250D-01-0.197D-01-0.264D-01 0.567D-02 0.629D-01 0.145D-01
 Coeff:     -0.118D+00-0.634D-01 0.135D+00 0.258D+00-0.102D+00-0.110D+01
 Coeff:      0.434D-01 0.188D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=1.79D-05 DE=-1.86D-09 OVMax= 5.33D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  1.00D+00
 E= -2901.16749181660     Delta-E=       -0.000000001851 Rises=F Damp=F
 DIIS: error= 6.61D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16749181660     IErMin=20 ErrMin= 6.61D-07
 ErrMax= 6.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 2.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-05 0.136D-03 0.223D-04-0.128D-02-0.409D-02 0.207D-03
 Coeff-Com:  0.854D-02 0.487D-02-0.242D-01-0.357D-01 0.790D-01 0.104D+00
 Coeff-Com: -0.133D+00-0.113D+00 0.170D+00 0.491D+00-0.165D+00-0.997D+00
 Coeff-Com: -0.133D+00 0.175D+01
 Coeff:      0.602D-05 0.136D-03 0.223D-04-0.128D-02-0.409D-02 0.207D-03
 Coeff:      0.854D-02 0.487D-02-0.242D-01-0.357D-01 0.790D-01 0.104D+00
 Coeff:     -0.133D+00-0.113D+00 0.170D+00 0.491D+00-0.165D+00-0.997D+00
 Coeff:     -0.133D+00 0.175D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=1.50D-05 DE=-1.85D-09 OVMax= 4.67D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.29D-08    CP:  1.00D+00  1.80D+00
 E= -2901.16749181754     Delta-E=       -0.000000000946 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16749181754     IErMin=20 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-11 BMatP= 1.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-03 0.398D-03-0.133D-02 0.100D-02-0.303D-02 0.362D-02
 Coeff-Com:  0.279D-02-0.669D-02-0.206D-01 0.232D-01 0.612D-01-0.245D-01
 Coeff-Com: -0.811D-01-0.419D-01 0.191D+00 0.373D+00-0.311D+00-0.778D+00
 Coeff-Com:  0.448D+00 0.116D+01
 Coeff:     -0.206D-03 0.398D-03-0.133D-02 0.100D-02-0.303D-02 0.362D-02
 Coeff:      0.279D-02-0.669D-02-0.206D-01 0.232D-01 0.612D-01-0.245D-01
 Coeff:     -0.811D-01-0.419D-01 0.191D+00 0.373D+00-0.311D+00-0.778D+00
 Coeff:      0.448D+00 0.116D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.63D-08 MaxDP=7.61D-06 DE=-9.46D-10 OVMax= 2.47D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  2.18D+00  1.82D+00
 E= -2901.16749181776     Delta-E=       -0.000000000215 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16749181776     IErMin=20 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 5.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-03 0.245D-03 0.133D-02-0.199D-02-0.199D-02 0.528D-04
 Coeff-Com:  0.998D-02 0.945D-02-0.412D-01-0.319D-01 0.692D-01 0.346D-01
 Coeff-Com: -0.102D+00-0.193D+00 0.181D+00 0.413D+00-0.124D+00-0.789D+00
 Coeff-Com:  0.281D+00 0.129D+01
 Coeff:      0.176D-03 0.245D-03 0.133D-02-0.199D-02-0.199D-02 0.528D-04
 Coeff:      0.998D-02 0.945D-02-0.412D-01-0.319D-01 0.692D-01 0.346D-01
 Coeff:     -0.102D+00-0.193D+00 0.181D+00 0.413D+00-0.124D+00-0.789D+00
 Coeff:      0.281D+00 0.129D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.13D-08 MaxDP=5.04D-06 DE=-2.15D-10 OVMax= 1.56D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  2.41D+00  2.42D+00  1.83D+00
 E= -2901.16749181786     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 2.75D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16749181786     IErMin=20 ErrMin= 2.75D-08
 ErrMax= 2.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.407D-03 0.104D-03-0.345D-03-0.112D-02 0.732D-03 0.183D-02
 Coeff-Com:  0.239D-02-0.101D-01-0.859D-02 0.137D-01 0.134D-01-0.117D-01
 Coeff-Com: -0.440D-01-0.379D-02 0.723D-01 0.501D-01-0.104D+00-0.107D+00
 Coeff-Com:  0.867D-01 0.105D+01
 Coeff:      0.407D-03 0.104D-03-0.345D-03-0.112D-02 0.732D-03 0.183D-02
 Coeff:      0.239D-02-0.101D-01-0.859D-02 0.137D-01 0.134D-01-0.117D-01
 Coeff:     -0.440D-01-0.379D-02 0.723D-01 0.501D-01-0.104D+00-0.107D+00
 Coeff:      0.867D-01 0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.15D-09 MaxDP=1.12D-06 DE=-1.03D-10 OVMax= 2.24D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.26D-09    CP:  1.00D+00  2.44D+00  2.51D+00  2.05D+00  1.32D+00
 E= -2901.16749181784     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 9.27D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.16749181786     IErMin=20 ErrMin= 9.27D-09
 ErrMax= 9.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 1.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-03 0.756D-04 0.317D-03 0.218D-03-0.126D-02-0.904D-03
 Coeff-Com:  0.486D-02 0.326D-02-0.864D-02-0.255D-02 0.128D-01 0.183D-01
 Coeff-Com: -0.275D-01-0.445D-01 0.301D-01 0.971D-01-0.670D-01-0.182D+00
 Coeff-Com:  0.202D+00 0.966D+00
 Coeff:     -0.280D-03 0.756D-04 0.317D-03 0.218D-03-0.126D-02-0.904D-03
 Coeff:      0.486D-02 0.326D-02-0.864D-02-0.255D-02 0.128D-01 0.183D-01
 Coeff:     -0.275D-01-0.445D-01 0.301D-01 0.971D-01-0.670D-01-0.182D+00
 Coeff:      0.202D+00 0.966D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.84D-09 MaxDP=4.49D-07 DE= 2.00D-11 OVMax= 3.85D-07

 Error on total polarization charges =  0.01204
 SCF Done:  E(UBHandHLYP) =  -2901.16749182     A.U. after   26 cycles
            NFock= 26  Conv=0.28D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 KE= 2.896933577698D+03 PE=-1.080474123585D+04 EE= 3.030291741761D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Mon Mar  8 21:03:53 2021, MaxMem=   805306368 cpu:      7787.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 Leave Link  701 at Mon Mar  8 21:04:01 2021, MaxMem=   805306368 cpu:        33.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 21:04:01 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 21:06:28 2021, MaxMem=   805306368 cpu:       588.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.38312511D+00-7.68878572D+00 6.47189753D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000603192   -0.000694412   -0.001091862
      2        6           0.001143178    0.000692086   -0.000501877
      3        1          -0.000466301    0.000249621   -0.000150202
      4        1          -0.000875452   -0.000119926    0.000091197
      5        1          -0.000420731   -0.000310965   -0.000379751
      6        1          -0.001095263   -0.000913227   -0.000058081
      7        6           0.001160920    0.000943595   -0.000363881
      8        6           0.001565813   -0.000276218   -0.001191407
      9        1           0.001299818    0.000358387   -0.000143389
     10        1           0.000312381   -0.000814629    0.000125638
     11        1           0.002094198    0.000429873    0.000274662
     12        1          -0.000230786    0.000716995   -0.000151796
     13       29           0.007887397   -0.000596926    0.004599063
     14       17           0.001533210   -0.003225467    0.001108623
     15        8          -0.011435954    0.019497882   -0.013974799
     16        8          -0.008148879   -0.001076482   -0.001577148
     17        1          -0.001247449    0.000421026    0.000503331
     18        1           0.005098915   -0.000712989   -0.006780578
     19        1           0.008529677    0.006855148    0.007413331
     20        1           0.002580957   -0.027988594    0.017620285
     21        7          -0.001207794   -0.000681628   -0.000681007
     22        6           0.004346136   -0.003035671    0.001225965
     23        8          -0.006066419   -0.001179865   -0.002723019
     24        8           0.003031199    0.005827916    0.000665373
     25        1          -0.000165132    0.000116354    0.000469324
     26        1          -0.001037087    0.000169843    0.000107192
     27        1          -0.000656390    0.000745145   -0.000297105
     28        1          -0.003380562    0.001775984   -0.002471708
     29        6           0.001536392    0.008122160   -0.001418610
     30        7           0.002861492    0.003220712    0.001030758
     31        8          -0.006018319   -0.006346281   -0.001172405
     32        8           0.001514430   -0.003381587    0.000520889
     33        1          -0.001931600   -0.000036758    0.000251536
     34        1          -0.000053841    0.001452568   -0.002173878
     35        1          -0.001454961   -0.000203669    0.001295334
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027988594 RMS     0.004962823
 Leave Link  716 at Mon Mar  8 21:06:28 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   6 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    4    3    5    6
 DE= -6.69D-03 DEPred=-1.04D-02 R= 6.43D-01
 TightC=F SS=  1.41D+00  RLast= 4.98D-01 DXNew= 8.4853D-01 1.4948D+00
 Trust test= 6.43D-01 RLast= 4.98D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  0  1  0  0
     Eigenvalues ---   -0.01214  -0.00348  -0.00242  -0.00093  -0.00031
     Eigenvalues ---   -0.00022   0.00005   0.00028   0.00116   0.00142
     Eigenvalues ---    0.00178   0.00205   0.00246   0.00383   0.00411
     Eigenvalues ---    0.00433   0.00524   0.00560   0.00683   0.00905
     Eigenvalues ---    0.01042   0.01222   0.01390   0.01513   0.01638
     Eigenvalues ---    0.01724   0.01833   0.01943   0.02234   0.02362
     Eigenvalues ---    0.02791   0.03071   0.03323   0.03841   0.04177
     Eigenvalues ---    0.04590   0.04899   0.04992   0.05499   0.05757
     Eigenvalues ---    0.05859   0.06137   0.06581   0.07097   0.07431
     Eigenvalues ---    0.08540   0.08655   0.08756   0.09442   0.09985
     Eigenvalues ---    0.11182   0.11465   0.12097   0.12717   0.13321
     Eigenvalues ---    0.14613   0.15147   0.15495   0.16167   0.17013
     Eigenvalues ---    0.17170   0.17338   0.18173   0.21878   0.22669
     Eigenvalues ---    0.24759   0.26217   0.28573   0.28744   0.30967
     Eigenvalues ---    0.31960   0.34224   0.48591   0.52447   0.53484
     Eigenvalues ---    0.54657   0.72175   0.73461   0.80236   0.81664
     Eigenvalues ---    0.83619   0.86731   0.88420   0.90520   0.93590
     Eigenvalues ---    0.94523   0.95565   0.96724   0.99877   1.01970
     Eigenvalues ---    1.11837   1.14859   1.16384   1.24772   1.28374
     Eigenvalues ---    1.31866   1.62979   1.88565   1.98239
 Eigenvalue     1 is  -1.21D-02 should be greater than     0.000000 Eigenvector:
                          Z19       Y19       Z25       Z15       Y15
   1                    0.63232   0.36334  -0.34707   0.25863   0.19551
                          Z24       Y25       Z18       Z23       Y24
   1                   -0.18734   0.15023  -0.14992   0.13700   0.09639
 Eigenvalue     2 is  -3.48D-03 should be greater than     0.000000 Eigenvector:
                          Z23       Y18       Z25       X18       X14
   1                    0.33709  -0.33163  -0.32959  -0.24253   0.24237
                          X16       Y20       Z20       Y25       Y15
   1                   -0.20238  -0.19869  -0.17550   0.17501  -0.17172
 Eigenvalue     3 is  -2.42D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z23       X18       X16       Z15
   1                    0.62797   0.33031   0.28948   0.22621  -0.16714
                          Y16       Z20       Z22       Z17       Y20
   1                    0.16413  -0.15594   0.15327  -0.14048  -0.13011
 Eigenvalue     4 is  -9.28D-04 should be greater than     0.000000 Eigenvector:
                          X25       X24       Z23       Y18       Y28
   1                    0.30831   0.28865   0.27991  -0.19929   0.19457
                          Z24       Y23       Y34       Z22       X27
   1                    0.19020   0.18839  -0.16910   0.16266  -0.15981
 Eigenvalue     5 is  -3.12D-04 should be greater than     0.000000 Eigenvector:
                          X17       Y18       X18       X16       Z11
   1                    0.43492  -0.34339   0.28012   0.24560   0.20158
                          Z10       Z18       X12       X11       Z31
   1                    0.19168  -0.17061  -0.16425  -0.15885  -0.14784
 Eigenvalue     6 is  -2.22D-04 should be greater than     0.000000 Eigenvector:
                          X17       X27       X18       Y3        Z17
   1                    0.26602  -0.23083   0.22175  -0.21320   0.20675
                          Z25       X26       X16       X21       X28
   1                   -0.20548  -0.20099   0.18439  -0.18030  -0.17538
 RFO step:  Lambda=-1.80982941D-02 EMin=-1.21350163D-02
 Quartic linear search produced a step of  0.37690.
 Maximum step size (   0.849) exceeded in Quadratic search.
    -- Step size scaled by   0.680
 TrRot=  0.011022 -0.003385  0.002615 -0.748732  0.001047  0.749417
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.84758  -0.00060  -0.00311  -0.02465  -0.01499  -7.86257
    Y1       -3.03606  -0.00069  -0.00393  -0.00758  -0.01998  -3.05604
    Z1       -0.41280  -0.00109  -0.00265  -0.02559  -0.02176  -0.43456
    X2       -5.25361   0.00114  -0.00458  -0.02110  -0.01202  -5.26563
    Y2       -3.00283   0.00069   0.00005  -0.00396  -0.01144  -3.01427
    Z2        0.78171  -0.00050  -0.00267  -0.02417  -0.02233   0.75938
    X3       -9.13642  -0.00047  -0.00309  -0.01764  -0.00785  -9.14427
    Y3       -1.92384   0.00025  -0.00434   0.00368  -0.01081  -1.93465
    Z3        0.72213  -0.00015  -0.00161  -0.02593  -0.01928   0.70285
    X4       -8.58963  -0.00088  -0.00159  -0.03723  -0.02475  -8.61438
    Y4       -4.94311  -0.00012  -0.00443  -0.00395  -0.01735  -4.96046
    Z4       -0.45043   0.00009   0.00102  -0.00349   0.00324  -0.44719
    X5       -7.81238  -0.00042  -0.00419  -0.03445  -0.02783  -7.84021
    Y5       -2.29416  -0.00031  -0.00398  -0.01562  -0.02669  -2.32084
    Z5       -2.32090  -0.00038  -0.00245  -0.02888  -0.02434  -2.34524
    X6       -5.33893  -0.00110  -0.00579  -0.02765  -0.01779  -5.35672
    Y6       -3.73989  -0.00091  -0.00597  -0.02607  -0.04099  -3.78088
    Z6        2.69366  -0.00006  -0.00401  -0.03419  -0.03416   2.65950
    X7        6.05777   0.00116   0.00277   0.01295   0.02241   6.08018
    Y7        5.77723   0.00094  -0.00067   0.01974   0.02018   5.79740
    Z7       -0.44152  -0.00036  -0.00860  -0.02123  -0.02774  -0.46926
    X8        4.42179   0.00157  -0.00166   0.00201   0.00930   4.43109
    Y8        3.69522  -0.00028   0.00044   0.02187   0.02151   3.71674
    Z8        0.66291  -0.00119  -0.01334  -0.03189  -0.04336   0.61955
    X9        6.43111   0.00130   0.00592   0.02598   0.03730   6.46840
    Y9        5.44217   0.00036   0.00059   0.03202   0.03541   5.47758
    Z9       -2.42806  -0.00014  -0.00814  -0.02114  -0.02771  -2.45577
   X10        7.83035   0.00031   0.00196   0.00955   0.01895   7.84930
   Y10        5.88190  -0.00081  -0.01164  -0.01767  -0.02773   5.85418
   Z10        0.57166   0.00013  -0.00512  -0.00924  -0.01358   0.55809
   X11        5.15320   0.00209   0.01045   0.03893   0.05498   5.20818
   Y11        7.60888   0.00043   0.00219   0.03072   0.03326   7.64214
   Z11       -0.23556   0.00027  -0.00494  -0.00943  -0.01029  -0.24585
   X12        3.97079  -0.00023  -0.00228  -0.00575   0.00207   3.97286
   Y12        4.18426   0.00072   0.00038   0.02312   0.02100   4.20526
   Z12        2.60846  -0.00015  -0.01324  -0.03384  -0.04450   2.56396
   X13        2.74522   0.00789   0.00779   0.07891   0.09893   2.84415
   Y13       -1.67855  -0.00060   0.00121  -0.01237  -0.01266  -1.69121
   Z13        0.02025   0.00460   0.02449   0.03464   0.05837   0.07862
   X14        4.87326   0.00153   0.02139   0.11390   0.15064   5.02391
   Y14       -5.12553  -0.00323  -0.00751  -0.02139  -0.02960  -5.15513
   Z14        1.05636   0.00111   0.00757  -0.01297  -0.01031   1.04606
   X15        1.36154  -0.01144  -0.01880   0.08115   0.07699   1.43852
   Y15       -0.69162   0.01950  -0.01736   0.05613   0.03341  -0.65821
   Z15        3.97860  -0.01397  -0.01444   0.16985   0.15646   4.13506
   X16        3.56363  -0.00815  -0.01202  -0.13399  -0.13672   3.42690
   Y16       -1.75374  -0.00108  -0.00981  -0.08963  -0.09770  -1.85143
   Z16       -3.91480  -0.00158   0.00858  -0.00776  -0.00050  -3.91530
   X17        4.34961  -0.00125   0.00136  -0.02996  -0.01881   4.33080
   Y17       -3.23705   0.00042  -0.00155  -0.05442  -0.05316  -3.29021
   Z17       -4.58477   0.00050   0.00555   0.03599   0.03850  -4.54626
   X18        1.90834   0.00510   0.00494  -0.07531  -0.06184   1.84650
   Y18       -1.65444  -0.00071   0.00176  -0.12847  -0.12539  -1.77983
   Z18       -4.64238  -0.00678  -0.03953  -0.15135  -0.19095  -4.83333
   X19       -0.10682   0.00853  -0.00362  -0.03820  -0.02596  -0.13278
   Y19       -1.66549   0.00686  -0.01072   0.22295   0.20517  -1.46032
   Z19        4.41656   0.00741   0.01802   0.58176   0.60147   5.01803
   X20        0.84531   0.00258   0.02128  -0.02950   0.00501   0.85032
   Y20        1.06475  -0.02799   0.03187  -0.13202  -0.10563   0.95912
   Z20        3.66649   0.01762   0.08433  -0.01103   0.07595   3.74245
   X21       -4.28464  -0.00121  -0.00986  -0.03728  -0.03510  -4.31974
   Y21       -0.36686  -0.00068   0.00055  -0.00242  -0.00893  -0.37579
   Z21        1.00216  -0.00068   0.00550  -0.00529   0.00588   1.00804
   X22       -3.17780   0.00435   0.00985  -0.00264   0.02090  -3.15690
   Y22       -4.50952  -0.00304   0.00346   0.01654   0.01482  -4.49470
   Z22       -0.52483   0.00123   0.01368  -0.01754  -0.00202  -0.52685
   X23       -1.02951  -0.00607   0.03578  -0.00854   0.04055  -0.98897
   Y23       -3.74694  -0.00118  -0.01592  -0.01411  -0.03382  -3.78077
   Z23       -0.52145  -0.00272   0.09870   0.03213   0.13151  -0.38994
   X24       -3.74057   0.00303   0.00296  -0.02191  -0.00468  -3.74525
   Y24       -6.70531   0.00583   0.02328   0.06916   0.08768  -6.61763
   Z24       -1.49556   0.00067  -0.03779  -0.13586  -0.17287  -1.66843
   X25       -5.50459  -0.00017  -0.00423  -0.04750  -0.03734  -5.54193
   Y25       -7.10255   0.00012   0.03238   0.13118   0.15766  -6.94489
   Z25       -1.45912   0.00047  -0.07037  -0.27470  -0.34314  -1.80226
   X26       -5.17031  -0.00104  -0.01078  -0.02915  -0.02744  -5.19775
   Y26        0.60517   0.00017  -0.00372  -0.02382  -0.03622   0.56896
   Z26        2.39577   0.00011   0.00790   0.01566   0.03058   2.42635
   X27       -4.49841  -0.00066  -0.00617  -0.05909  -0.05514  -4.55355
   Y27        0.61876   0.00075   0.00522   0.01931   0.01845   0.63721
   Z27       -0.62999  -0.00030   0.00791   0.01029   0.02477  -0.60522
   X28       -2.40185  -0.00338  -0.01044  -0.03140  -0.02951  -2.43136
   Y28       -0.39419   0.00178  -0.00001  -0.00856  -0.01459  -0.40878
   Z28        1.37020  -0.00247   0.00460  -0.03291  -0.02411   1.34609
   X29        1.87848   0.00154  -0.00520  -0.01102  -0.00808   1.87040
   Y29        3.50098   0.00812  -0.00352  -0.01527  -0.02043   3.48055
   Z29       -0.63926  -0.00142  -0.01054  -0.00285  -0.00972  -0.64898
   X30        5.55661   0.00286   0.00302   0.02495   0.03866   5.59527
   Y30        1.16916   0.00322   0.00509   0.03275   0.03781   1.20697
   Z30        0.66757   0.00103  -0.00824  -0.01441  -0.02346   0.64412
   X31        0.80368  -0.00602  -0.00761  -0.00313  -0.00131   0.80237
   Y31        1.47581  -0.00635  -0.00387  -0.03231  -0.03846   1.43735
   Z31       -0.83905  -0.00117  -0.00587   0.05397   0.05114  -0.78791
   X32        0.75149   0.00151  -0.00675  -0.03935  -0.03995   0.71154
   Y32        5.51058  -0.00338  -0.00381  -0.03866  -0.04432   5.46626
   Z32       -1.46001   0.00052  -0.00784  -0.00993  -0.01180  -1.47181
   X33        1.77691  -0.00193  -0.01098  -0.07277  -0.07853   1.69838
   Y33        6.99736  -0.00004  -0.00156  -0.01494  -0.01778   6.97958
   Z33       -1.31487   0.00025  -0.00488  -0.01295  -0.01152  -1.32640
   X34        6.46344  -0.00005   0.00564   0.06219   0.07996   6.54340
   Y34        0.83725   0.00145   0.00791   0.07434   0.08172   0.91897
   Z34        2.31222  -0.00217  -0.01074  -0.02949  -0.04197   2.27025
   X35        6.85295  -0.00145  -0.00235   0.00163   0.00900   6.86195
   Y35        1.01048  -0.00020  -0.00204   0.02578   0.02560   1.03608
   Z35       -0.72671   0.00130  -0.01085  -0.03370  -0.04645  -0.77316
         Item               Value     Threshold  Converged?
 Maximum Force            0.027989     0.000450     NO 
 RMS     Force            0.004963     0.000300     NO 
 Maximum Displacement     0.601469     0.001800     NO 
 RMS     Displacement     0.090056     0.001200     NO 
 Predicted change in Energy=-1.464980D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 21:06:28 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.160693   -1.617187   -0.229957
      2          6           0       -2.786452   -1.595085    0.401849
      3          1           0       -4.838940   -1.023773    0.371934
      4          1           0       -4.558534   -2.624960   -0.236645
      5          1           0       -4.148861   -1.228138   -1.241047
      6          1           0       -2.834653   -2.000758    1.407345
      7          6           0        3.217493    3.067855   -0.248320
      8          6           0        2.344834    1.966812    0.327853
      9          1           0        3.422930    2.898609   -1.299539
     10          1           0        4.153673    3.097897    0.295326
     11          1           0        2.756049    4.044046   -0.130099
     12          1           0        2.102348    2.225330    1.356788
     13         29           0        1.505060   -0.894950    0.041606
     14         17           0        2.658538   -2.727976    0.553550
     15          8           0        0.761234   -0.348310    2.188180
     16          8           0        1.813438   -0.979737   -2.071890
     17          1           0        2.291759   -1.741104   -2.405780
     18          1           0        0.977127   -0.941848   -2.557688
     19          1           0       -0.070265   -0.772769    2.655426
     20          1           0        0.449970    0.507546    1.980418
     21          7           0       -2.285908   -0.198861    0.533431
     22          6           0       -1.670557   -2.378493   -0.278797
     23          8           0       -0.523338   -2.000695   -0.206347
     24          8           0       -1.981902   -3.501899   -0.882895
     25          1           0       -2.932663   -3.675076   -0.953717
     26          1           0       -2.750530    0.301080    1.283971
     27          1           0       -2.409637    0.337200   -0.320266
     28          1           0       -1.286618   -0.216315    0.712321
     29          6           0        0.989773    1.841828   -0.343427
     30          7           0        2.960888    0.638703    0.340851
     31          8           0        0.424597    0.760611   -0.416944
     32          8           0        0.376530    2.892622   -0.778851
     33          1           0        0.898744    3.693437   -0.701899
     34          1           0        3.462617    0.486299    1.201366
     35          1           0        3.631190    0.548268   -0.409137
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512682   0.000000
     3  H    1.083712   2.130728   0.000000
     4  H    1.083480   2.146764   1.735741   0.000000
     5  H    1.083421   2.165621   1.766262   1.768549   0.000000
     6  H    2.141557   1.085319   2.458402   2.462539   3.055825
     7  C    8.739999   7.629750   9.057166   9.637161   8.585117
     8  C    7.448361   6.246813   7.781527   8.310206   7.405217
     9  H    8.890881   7.851396   9.297172   9.764391   8.623543
    10  H    9.572702   8.378589   9.892478  10.437271   9.487207
    11  H    8.938728   7.924776   9.144326   9.898996   8.758306
    12  H    7.517206   6.277566   7.727101   8.392359   7.599527
    13  Cu   5.718053   4.363145   6.353901   6.311698   5.807154
    14  Cl   6.953391   5.563665   7.690869   7.260933   7.197970
    15  O    5.628748   4.163112   5.925956   6.273982   6.053324
    16  O    6.284051   5.258994   7.087196   6.832050   6.025032
    17  H    6.810558   5.804509   7.686165   7.239673   6.565160
    18  H    5.680811   4.832194   6.512760   6.234072   5.300119
    19  H    5.076424   3.623877   5.293166   5.651482   5.659047
    20  H    5.537008   4.169815   5.736265   6.309760   5.877047
    21  N    2.471686   1.489060   2.687850   3.412302   2.771061
    22  C    2.604372   1.523886   3.506761   2.898782   2.896763
    23  O    3.657593   2.378256   4.462421   4.083311   3.848619
    24  O    2.953912   2.435941   3.984767   2.797444   3.161325
    25  H    2.503357   2.487027   3.524294   2.064072   2.747581
    26  H    2.821398   2.091619   2.636002   3.760700   3.266428
    27  H    2.625639   2.096941   2.869304   3.660484   2.514562
    28  H    3.333263   2.060801   3.658804   4.172235   3.609969
    29  C    6.205236   5.160201   6.534318   7.123714   6.052766
    30  N    7.492115   6.166478   7.975094   8.217464   7.519045
    31  O    5.168536   4.065778   5.613482   6.027121   5.054779
    32  O    6.420752   5.615872   6.622959   7.422436   6.137871
    33  H    7.350059   6.539678   7.505079   8.361847   7.070424
    34  H    8.036678   6.634926   8.478451   8.722767   8.175529
    35  H    8.089174   6.814527   8.650115   8.784686   8.023521
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.066011   0.000000
     8  C    6.613169   1.518488   0.000000
     9  H    8.395735   1.084393   2.163086   0.000000
    10  H    8.721787   1.082998   2.133614   1.765586   0.000000
    11  H    8.376117   1.086213   2.166499   1.767582   1.740557
    12  H    6.498950   2.128325   1.088272   3.041926   2.469009
    13  Cu   4.682005   4.326697   2.996137   4.457351   4.798161
    14  Cl   5.606510   5.877677   4.710668   5.972997   6.020208
    15  O    4.033695   4.862090   3.365768   5.458140   5.193060
    16  O    5.895109   4.656154   3.837095   4.269491   5.263792
    17  H    6.394329   5.351420   4.606974   4.902066   5.846249
    18  H    5.601111   5.141024   4.319406   4.723770   5.877896
    19  H    3.272233   5.830222   4.330774   6.428310   6.196270
    20  H    4.172379   4.379685   2.907050   5.031282   4.823574
    21  N    2.076458   6.447479   5.116265   6.748698   7.238335
    22  C    2.083478   7.318242   5.947526   7.404953   8.015118
    23  O    2.818897   6.299665   4.924723   6.385240   6.936984
    24  O    2.868068   8.402265   7.077666   8.387628   9.087947
    25  H    2.896129   9.153640   7.831047   9.150218   9.881772
    26  H    2.306676   6.754277   5.445324   7.178669   7.514494
    27  H    2.937912   6.255098   5.067612   6.445047   7.146848
    28  H    2.462460   5.656467   4.254562   5.994178   6.383936
    29  C    5.697096   2.544588   1.517376   2.819786   3.463521
    30  N    6.456971   2.512716   1.464092   2.830465   2.733576
    31  O    4.644986   3.626580   2.386830   3.786821   4.458278
    32  O    6.247905   2.895383   2.440521   3.090584   3.932277
    33  H    7.128185   2.444112   2.476448   2.713013   3.455964
    34  H    6.773735   2.970876   2.050459   3.474958   2.849369
    35  H    7.183611   2.558383   2.051861   2.521961   2.696268
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.438419   0.000000
    13  Cu   5.097856   3.438401   0.000000
    14  Cl   6.807142   5.048740   2.225440   0.000000
    15  O    5.352242   3.018844   2.336637   3.454647   0.000000
    16  O    5.467857   4.702313   2.137557   3.265497   4.433286
    17  H    6.233959   5.470410   2.706394   3.141031   5.038536
    18  H    5.823821   5.159482   2.652779   3.961969   4.787709
    19  H    6.240906   3.923685   3.054281   3.960692   1.043970
    20  H    4.720076   2.463747   2.615187   4.169212   0.934099
    21  N    6.622980   5.080492   3.885598   5.553770   3.470677
    22  C    7.801664   6.172936   3.519674   4.422217   4.015125
    23  O    6.877434   5.215065   2.323479   3.351226   3.180293
    24  O    8.941821   7.382305   4.450819   4.918944   5.186658
    25  H    9.624169   8.093488   5.330399   5.867740   5.880796
    26  H    6.806747   5.220964   4.591732   6.242332   3.683991
    27  H    6.360910   5.170643   4.119951   5.987090   4.100810
    28  H    5.933254   4.226352   2.950232   4.679519   2.527702
    29  C    2.831079   2.067759   2.811356   4.946965   3.355290
    30  N    3.443852   2.070411   2.135668   3.386915   3.037318
    31  O    4.037189   2.847170   2.029421   4.254714   2.851263
    32  O    2.721905   2.825718   4.036389   6.210796   4.410772
    33  H    1.974706   2.800391   4.687612   6.775513   4.970632
    34  H    3.863884   2.213304   2.661751   3.376059   2.994636
    35  H    3.614443   2.875479   2.608922   3.550577   3.973229
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959142   0.000000
    18  H    0.967910   1.546008   0.000000
    19  H    5.093003   5.668565   5.319978   0.000000
    20  H    4.526837   5.261877   4.793020   1.538013   0.000000
    21  N    4.919563   5.654424   4.555705   3.121106   3.174556
    22  C    4.160519   4.542055   3.777237   3.707958   4.234372
    23  O    3.159609   3.581852   2.983514   3.146875   3.467066
    24  O    4.709524   4.866596   4.256130   4.860270   5.494380
    25  H    5.571412   5.757023   5.032864   5.444504   6.127453
    26  H    5.807934   6.573390   5.495329   3.196539   3.281899
    27  H    4.757821   5.547236   4.255842   3.944545   3.674168
    28  H    4.236152   4.985210   4.042759   2.358985   2.268872
    29  C    3.409873   4.334267   3.556959   4.117392   2.733488
    30  N    3.123669   3.695294   3.851620   4.066620   3.001682
    31  O    2.774263   3.701397   2.790419   3.469236   2.410815
    32  O    4.328027   5.271283   4.269443   5.042715   3.647951
    33  H    4.955006   5.863269   4.993592   5.670767   4.188809
    34  H    3.947563   4.398151   4.727340   4.022536   3.111819
    35  H    2.898925   3.319922   3.725689   4.983718   3.978919
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.406069   0.000000
    23  O    2.626886   1.209996   0.000000
    24  O    3.606724   1.312978   2.199713   0.000000
    25  H    3.835880   1.931206   3.027698   0.968995   0.000000
    26  H    1.014458   3.284616   3.532648   4.443956   4.566206
    27  H    1.015613   2.814773   3.006135   3.903612   4.095506
    28  H    1.015326   2.409303   2.147222   3.717957   4.177102
    29  C    3.957698   4.989253   4.131983   6.138183   6.796630
    30  N    5.316716   5.562169   4.405189   6.563027   7.417449
    31  O    3.028305   3.776602   2.927070   4.917045   5.588795
    32  O    4.285782   5.676731   5.008201   6.816372   7.356357
    33  H    5.178613   6.606713   5.889909   7.752660   8.308915
    34  H    5.827616   6.061962   4.904552   7.063473   7.928495
    35  H    6.038102   6.057346   4.878364   6.937946   7.824152
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.640454   0.000000
    28  H    1.654545   1.622894   0.000000
    29  C    4.360297   3.717583   3.245383   0.000000
    30  N    5.798600   5.419458   4.348604   2.408536   0.000000
    31  O    3.631213   2.867316   2.271096   1.222236   2.649885
    32  O    4.555198   3.808308   3.828204   1.292219   3.607325
    33  H    5.363671   4.728145   4.697018   1.888185   3.830295
    34  H    6.216456   6.068027   4.825770   3.215401   1.007692
    35  H    6.607122   6.045166   5.101675   2.941887   1.009933
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.163044   0.000000
    33  H    2.984541   0.959132   0.000000
    34  H    3.453077   4.385839   4.525659   0.000000
    35  H    3.213625   4.028088   4.176608   1.620486   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.38D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.490218   -1.763680   -0.092472
      2          6           0        3.340846   -0.973093    0.492440
      3          1           0        4.704035   -2.609669    0.550192
      4          1           0        5.390752   -1.161696   -0.116582
      5          1           0        4.269862   -2.121916   -1.090926
      6          1           0        3.600627   -0.622100    1.486037
      7          6           0       -4.242287   -1.424468   -0.218497
      8          6           0       -2.904389   -0.989437    0.352976
      9          1           0       -4.303832   -1.215707   -1.280824
     10          1           0       -5.035000   -0.893145    0.293546
     11          1           0       -4.419396   -2.483540   -0.054613
     12          1           0       -2.862926   -1.293604    1.397054
     13         29           0       -0.582784    0.872749    0.007640
     14         17           0       -0.494006    3.057229    0.423271
     15          8           0       -0.304767    0.097035    2.194155
     16          8           0       -0.765794    1.023057   -2.116757
     17          1           0       -0.722491    1.905515   -2.490048
     18          1           0       -0.094465    0.495212   -2.572331
     19          1           0        0.615543   -0.005477    2.676228
     20          1           0       -0.533474   -0.792422    2.023571
     21          7           0        2.133553   -1.830409    0.649760
     22          6           0        2.876043    0.274082   -0.249680
     23          8           0        1.716935    0.618390   -0.204840
     24          8           0        3.777546    0.993508   -0.877080
     25          1           0        4.658675    0.592683   -0.920703
     26          1           0        2.223296   -2.471602    1.430748
     27          1           0        1.939380   -2.379419   -0.182318
     28          1           0        1.319817   -1.240520    0.793815
     29          6           0       -1.711846   -1.686343   -0.275190
     30          7           0       -2.655615    0.452536    0.304067
     31          8           0       -0.631215   -1.122025   -0.362606
     32          8           0       -1.800706   -2.917700   -0.656889
     33          1           0       -2.686530   -3.275815   -0.573203
     34          1           0       -2.990617    0.901227    1.141858
     35          1           0       -3.147463    0.874016   -0.470790
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4957298      0.2796383      0.2131352
 Leave Link  202 at Mon Mar  8 21:06:28 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1963.9231402677 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2590
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.74D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.72%
 GePol: Cavity surface area                          =    344.486 Ang**2
 GePol: Cavity volume                                =    364.401 Ang**3
 Leave Link  301 at Mon Mar  8 21:06:28 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.12D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 21:06:30 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 21:06:30 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999955    0.001735    0.003746   -0.008564 Ang=   1.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.75040608946    
 Leave Link  401 at Mon Mar  8 21:06:41 2021, MaxMem=   805306368 cpu:        45.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20124300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2585.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.02D-15 for   2093    121.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2585.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.71D-12 for   2188   2154.
 E= -2901.14164404046    
 DIIS: error= 4.07D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.14164404046     IErMin= 1 ErrMin= 4.07D-03
 ErrMax= 4.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-02 BMatP= 8.21D-02
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.424 Goal=   None    Shift=    0.000
 Gap=     0.422 Goal=   None    Shift=    0.000
 GapD=    0.422 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.50D-03 MaxDP=1.44D-01              OVMax= 2.98D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.44D-03    CP:  9.73D-01
 E= -2901.16532305558     Delta-E=       -0.023679015125 Rises=F Damp=F
 DIIS: error= 7.49D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.16532305558     IErMin= 2 ErrMin= 7.49D-04
 ErrMax= 7.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 8.21D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.49D-03
 Coeff-Com: -0.487D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.483D-01 0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.25D-04 MaxDP=2.05D-02 DE=-2.37D-02 OVMax= 9.10D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.89D-04    CP:  9.68D-01  1.07D+00
 E= -2901.16604141693     Delta-E=       -0.000718361351 Rises=F Damp=F
 DIIS: error= 8.59D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.16604141693     IErMin= 2 ErrMin= 7.49D-04
 ErrMax= 8.59D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-03 BMatP= 3.36D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.59D-03
 Coeff-Com: -0.611D-01 0.531D+00 0.530D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.606D-01 0.526D+00 0.534D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=7.85D-05 MaxDP=8.50D-03 DE=-7.18D-04 OVMax= 3.97D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.83D-05    CP:  9.69D-01  1.07D+00  7.47D-01
 E= -2901.16649981270     Delta-E=       -0.000458395772 Rises=F Damp=F
 DIIS: error= 2.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.16649981270     IErMin= 4 ErrMin= 2.03D-04
 ErrMax= 2.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 2.95D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
 Coeff-Com: -0.126D-01 0.405D-01 0.164D+00 0.808D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.126D-01 0.404D-01 0.164D+00 0.809D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.36D-05 MaxDP=3.27D-03 DE=-4.58D-04 OVMax= 1.73D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.01D-05    CP:  9.68D-01  1.08D+00  7.77D-01  1.04D+00
 E= -2901.16652827382     Delta-E=       -0.000028461122 Rises=F Damp=F
 DIIS: error= 2.04D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.16652827382     IErMin= 4 ErrMin= 2.03D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-05 BMatP= 1.26D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
 Coeff-Com:  0.251D-04-0.397D-01 0.279D-01 0.461D+00 0.551D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.250D-04-0.396D-01 0.278D-01 0.460D+00 0.552D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=7.39D-06 MaxDP=6.89D-04 DE=-2.85D-05 OVMax= 1.26D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.49D-06    CP:  9.68D-01  1.08D+00  7.94D-01  1.06D+00  1.01D+00
 E= -2901.16653888782     Delta-E=       -0.000010613998 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.16653888782     IErMin= 6 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 5.13D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
 Coeff-Com:  0.235D-02-0.242D-01-0.208D-01 0.420D-01 0.214D+00 0.786D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.235D-02-0.241D-01-0.207D-01 0.419D-01 0.214D+00 0.787D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.90D-06 MaxDP=3.71D-04 DE=-1.06D-05 OVMax= 1.65D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.95D-06    CP:  9.68D-01  1.08D+00  7.96D-01  1.09D+00  1.03D+00
                    CP:  1.33D+00
 E= -2901.16654665931     Delta-E=       -0.000007771486 Rises=F Damp=F
 DIIS: error= 1.83D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.16654665931     IErMin= 7 ErrMin= 1.83D-04
 ErrMax= 1.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-06 BMatP= 7.72D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03
 Coeff-Com:  0.505D-03-0.341D-04-0.893D-02-0.513D-01-0.188D-01 0.185D+00
 Coeff-Com:  0.894D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.504D-03-0.340D-04-0.892D-02-0.512D-01-0.188D-01 0.184D+00
 Coeff:      0.894D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.17D-06 MaxDP=3.68D-04 DE=-7.77D-06 OVMax= 1.74D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  9.68D-01  1.08D+00  7.97D-01  1.10D+00  1.08D+00
                    CP:  1.57D+00  1.65D+00
 E= -2901.16655396747     Delta-E=       -0.000007308166 Rises=F Damp=F
 DIIS: error= 1.75D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.16655396747     IErMin= 8 ErrMin= 1.75D-04
 ErrMax= 1.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-06 BMatP= 4.58D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
 Coeff-Com: -0.186D-02 0.216D-01 0.145D-01-0.603D-01-0.195D+00-0.676D+00
 Coeff-Com:  0.438D+00 0.146D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.186D-02 0.216D-01 0.144D-01-0.602D-01-0.194D+00-0.675D+00
 Coeff:      0.437D+00 0.146D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.80D-06 MaxDP=8.58D-04 DE=-7.31D-06 OVMax= 3.90D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.31D-06    CP:  9.68D-01  1.08D+00  7.97D-01  1.11D+00  1.18D+00
                    CP:  2.17D+00  3.00D+00  2.58D+00
 E= -2901.16656901514     Delta-E=       -0.000015047668 Rises=F Damp=F
 DIIS: error= 1.54D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.16656901514     IErMin= 9 ErrMin= 1.54D-04
 ErrMax= 1.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 4.01D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
 Coeff-Com: -0.141D-02 0.669D-02 0.177D-01 0.656D-01-0.378D-02-0.455D+00
 Coeff-Com: -0.140D+01 0.299D+00 0.247D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.141D-02 0.668D-02 0.177D-01 0.655D-01-0.378D-02-0.454D+00
 Coeff:     -0.140D+01 0.299D+00 0.247D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.21D-05 MaxDP=2.14D-03 DE=-1.50D-05 OVMax= 9.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  9.68D-01  1.08D+00  7.99D-01  1.15D+00  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.16659757654     Delta-E=       -0.000028561394 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.16659757654     IErMin=10 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 2.97D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com:  0.111D-02-0.185D-01-0.464D-02 0.102D+00 0.193D+00 0.424D+00
 Coeff-Com: -0.125D+01-0.123D+01 0.134D+01 0.143D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.111D-02-0.185D-01-0.464D-02 0.102D+00 0.193D+00 0.424D+00
 Coeff:     -0.124D+01-0.123D+01 0.134D+01 0.143D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.44D-05 MaxDP=2.31D-03 DE=-2.86D-05 OVMax= 9.94D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  9.68D-01  1.08D+00  8.03D-01  1.19D+00  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2901.16661340442     Delta-E=       -0.000015827887 Rises=F Damp=F
 DIIS: error= 4.23D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.16661340442     IErMin=11 ErrMin= 4.23D-05
 ErrMax= 4.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-07 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D-03-0.687D-02-0.352D-02 0.252D-01 0.683D-01 0.181D+00
 Coeff-Com: -0.220D+00-0.442D+00 0.142D+00 0.438D+00 0.816D+00
 Coeff:      0.520D-03-0.687D-02-0.352D-02 0.252D-01 0.683D-01 0.181D+00
 Coeff:     -0.220D+00-0.442D+00 0.142D+00 0.438D+00 0.816D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.88D-06 MaxDP=3.62D-04 DE=-1.58D-05 OVMax= 1.41D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.50D-07    CP:  9.68D-01  1.08D+00  8.02D-01  1.20D+00  1.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.17D+00
 E= -2901.16661462663     Delta-E=       -0.000001222204 Rises=F Damp=F
 DIIS: error= 3.37D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.16661462663     IErMin=12 ErrMin= 3.37D-05
 ErrMax= 3.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 4.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-03 0.404D-02 0.741D-03-0.293D-01-0.312D-01-0.107D+00
 Coeff-Com:  0.397D+00 0.242D+00-0.416D+00-0.380D+00 0.247D+00 0.107D+01
 Coeff:     -0.210D-03 0.404D-02 0.741D-03-0.293D-01-0.312D-01-0.107D+00
 Coeff:      0.397D+00 0.242D+00-0.416D+00-0.380D+00 0.247D+00 0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.15D-06 MaxDP=3.11D-04 DE=-1.22D-06 OVMax= 1.03D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.89D-07    CP:  9.68D-01  1.08D+00  8.02D-01  1.20D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.30D+00  1.73D+00
 E= -2901.16661551501     Delta-E=       -0.000000888384 Rises=F Damp=F
 DIIS: error= 2.69D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.16661551501     IErMin=13 ErrMin= 2.69D-05
 ErrMax= 2.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 2.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-03 0.275D-02 0.120D-02-0.152D-01-0.174D-01-0.759D-01
 Coeff-Com:  0.163D+00 0.135D+00-0.134D+00-0.189D+00-0.214D+00 0.413D+00
 Coeff-Com:  0.930D+00
 Coeff:     -0.185D-03 0.275D-02 0.120D-02-0.152D-01-0.174D-01-0.759D-01
 Coeff:      0.163D+00 0.135D+00-0.134D+00-0.189D+00-0.214D+00 0.413D+00
 Coeff:      0.930D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=2.10D-04 DE=-8.88D-07 OVMax= 6.15D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.02D-07    CP:  9.68D-01  1.08D+00  8.02D-01  1.21D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.37D+00  2.33D+00  1.60D+00
 E= -2901.16661604394     Delta-E=       -0.000000528928 Rises=F Damp=F
 DIIS: error= 2.26D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.16661604394     IErMin=14 ErrMin= 2.26D-05
 ErrMax= 2.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04-0.333D-03-0.306D-03 0.508D-02-0.370D-02 0.249D-01
 Coeff-Com: -0.633D-01 0.223D-02 0.339D-01 0.557D-01 0.195D-01-0.476D+00
 Coeff-Com: -0.253D+00 0.166D+01
 Coeff:      0.111D-04-0.333D-03-0.306D-03 0.508D-02-0.370D-02 0.249D-01
 Coeff:     -0.633D-01 0.223D-02 0.339D-01 0.557D-01 0.195D-01-0.476D+00
 Coeff:     -0.253D+00 0.166D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=2.22D-04 DE=-5.29D-07 OVMax= 6.40D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.12D-07    CP:  9.68D-01  1.08D+00  8.02D-01  1.21D+00  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.43D+00  3.00D+00  2.61D+00  2.32D+00
 E= -2901.16661663193     Delta-E=       -0.000000587993 Rises=F Damp=F
 DIIS: error= 1.87D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.16661663193     IErMin=15 ErrMin= 1.87D-05
 ErrMax= 1.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.846D-04-0.121D-02-0.106D-02 0.991D-02-0.623D-02 0.439D-01
 Coeff-Com: -0.673D-01 0.155D-01 0.801D-02 0.620D-01 0.376D+00-0.751D+00
 Coeff-Com: -0.172D+01 0.871D+00 0.216D+01
 Coeff:      0.846D-04-0.121D-02-0.106D-02 0.991D-02-0.623D-02 0.439D-01
 Coeff:     -0.673D-01 0.155D-01 0.801D-02 0.620D-01 0.376D+00-0.751D+00
 Coeff:     -0.172D+01 0.871D+00 0.216D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.83D-06 MaxDP=5.41D-04 DE=-5.88D-07 OVMax= 1.55D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.07D-06    CP:  9.68D-01  1.08D+00  8.02D-01  1.21D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.16661768572     Delta-E=       -0.000001053789 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.16661768572     IErMin=16 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-04 0.654D-03 0.352D-03-0.445D-02-0.424D-02-0.340D-01
 Coeff-Com:  0.843D-01 0.612D-01-0.789D-01-0.984D-01 0.956D-01 0.289D+00
 Coeff-Com: -0.238D+00-0.117D+01 0.594D+00 0.151D+01
 Coeff:     -0.370D-04 0.654D-03 0.352D-03-0.445D-02-0.424D-02-0.340D-01
 Coeff:      0.843D-01 0.612D-01-0.789D-01-0.984D-01 0.956D-01 0.289D+00
 Coeff:     -0.238D+00-0.117D+01 0.594D+00 0.151D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.01D-06 MaxDP=4.47D-04 DE=-1.05D-06 OVMax= 1.29D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  9.68D-01  1.08D+00  8.02D-01  1.22D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00
 E= -2901.16661811315     Delta-E=       -0.000000427431 Rises=F Damp=F
 DIIS: error= 8.02D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.16661811315     IErMin=17 ErrMin= 8.02D-06
 ErrMax= 8.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 4.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-04 0.579D-03 0.290D-03-0.377D-02-0.350D-02-0.191D-01
 Coeff-Com:  0.413D-01 0.338D-01-0.457D-01-0.566D-01-0.492D-01 0.354D+00
 Coeff-Com:  0.383D+00-0.730D+00-0.363D+00 0.542D+00 0.916D+00
 Coeff:     -0.351D-04 0.579D-03 0.290D-03-0.377D-02-0.350D-02-0.191D-01
 Coeff:      0.413D-01 0.338D-01-0.457D-01-0.566D-01-0.492D-01 0.354D+00
 Coeff:      0.383D+00-0.730D+00-0.363D+00 0.542D+00 0.916D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.27D-04 DE=-4.27D-07 OVMax= 3.78D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  9.68D-01  1.08D+00  8.02D-01  1.22D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  1.39D+00
 E= -2901.16661816271     Delta-E=       -0.000000049560 Rises=F Damp=F
 DIIS: error= 6.61D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.16661816271     IErMin=18 ErrMin= 6.61D-06
 ErrMax= 6.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-09 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-06-0.476D-04-0.951D-04 0.123D-02-0.217D-02 0.966D-02
 Coeff-Com: -0.260D-01 0.140D-04 0.129D-01 0.146D-01-0.401D-01-0.668D-02
 Coeff-Com:  0.141D+00 0.178D+00-0.219D+00-0.321D+00 0.107D+00 0.115D+01
 Coeff:     -0.331D-06-0.476D-04-0.951D-04 0.123D-02-0.217D-02 0.966D-02
 Coeff:     -0.260D-01 0.140D-04 0.129D-01 0.146D-01-0.401D-01-0.668D-02
 Coeff:      0.141D+00 0.178D+00-0.219D+00-0.321D+00 0.107D+00 0.115D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.50D-07 MaxDP=4.27D-05 DE=-4.96D-08 OVMax= 1.40D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  9.68D-01  1.08D+00  8.02D-01  1.23D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  1.59D+00  1.58D+00
 E= -2901.16661817686     Delta-E=       -0.000000014146 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.16661817686     IErMin=19 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 5.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.877D-05-0.169D-03-0.721D-04 0.137D-02 0.761D-03 0.544D-02
 Coeff-Com: -0.151D-01-0.811D-02 0.175D-01 0.170D-01 0.877D-02-0.127D+00
 Coeff-Com: -0.127D+00 0.268D+00 0.119D+00-0.199D+00-0.318D+00 0.145D+00
 Coeff-Com:  0.121D+01
 Coeff:      0.877D-05-0.169D-03-0.721D-04 0.137D-02 0.761D-03 0.544D-02
 Coeff:     -0.151D-01-0.811D-02 0.175D-01 0.170D-01 0.877D-02-0.127D+00
 Coeff:     -0.127D+00 0.268D+00 0.119D+00-0.199D+00-0.318D+00 0.145D+00
 Coeff:      0.121D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=2.12D-05 DE=-1.41D-08 OVMax= 7.29D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.07D-08    CP:  9.68D-01  1.08D+00  8.02D-01  1.23D+00  1.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00  1.66D+00  1.97D+00  1.73D+00
 E= -2901.16661818561     Delta-E=       -0.000000008755 Rises=F Damp=F
 DIIS: error= 4.89D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16661818561     IErMin=20 ErrMin= 4.89D-06
 ErrMax= 4.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 3.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04-0.136D-03-0.141D-05-0.582D-04 0.343D-02-0.271D-02
 Coeff-Com:  0.101D-01-0.112D-01 0.734D-03 0.269D-02 0.371D-01-0.482D-01
 Coeff-Com: -0.147D+00-0.121D-01 0.176D+00 0.138D+00-0.148D+00-0.644D+00
 Coeff-Com:  0.261D+00 0.138D+01
 Coeff:      0.116D-04-0.136D-03-0.141D-05-0.582D-04 0.343D-02-0.271D-02
 Coeff:      0.101D-01-0.112D-01 0.734D-03 0.269D-02 0.371D-01-0.482D-01
 Coeff:     -0.147D+00-0.121D-01 0.176D+00 0.138D+00-0.148D+00-0.644D+00
 Coeff:      0.261D+00 0.138D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=2.34D-05 DE=-8.75D-09 OVMax= 7.88D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.16661819441     Delta-E=       -0.000000008793 Rises=F Damp=F
 DIIS: error= 3.88D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16661819441     IErMin=20 ErrMin= 3.88D-06
 ErrMax= 3.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.806D-04 0.310D-05-0.149D-02 0.102D-02-0.302D-02 0.183D-01
 Coeff-Com: -0.143D-02-0.231D-01-0.124D-01 0.799D-02 0.168D+00 0.149D+00
 Coeff-Com: -0.363D+00-0.168D+00 0.287D+00 0.465D+00-0.271D+00-0.196D+01
 Coeff-Com:  0.556D-01 0.265D+01
 Coeff:      0.806D-04 0.310D-05-0.149D-02 0.102D-02-0.302D-02 0.183D-01
 Coeff:     -0.143D-02-0.231D-01-0.124D-01 0.799D-02 0.168D+00 0.149D+00
 Coeff:     -0.363D+00-0.168D+00 0.287D+00 0.465D+00-0.271D+00-0.196D+01
 Coeff:      0.556D-01 0.265D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.64D-07 MaxDP=6.32D-05 DE=-8.79D-09 OVMax= 2.20D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.64D-07    CP:  1.00D+00
 E= -2901.16661820814     Delta-E=       -0.000000013732 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16661820814     IErMin=20 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 1.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-04 0.662D-04-0.113D-02 0.265D-02-0.466D-02 0.278D-02
 Coeff-Com: -0.151D-02-0.150D-02-0.171D-01 0.469D-01 0.860D-01-0.583D-01
 Coeff-Com: -0.101D+00 0.791D-02 0.140D+00 0.153D+00-0.554D+00-0.484D+00
 Coeff-Com:  0.671D+00 0.111D+01
 Coeff:     -0.540D-04 0.662D-04-0.113D-02 0.265D-02-0.466D-02 0.278D-02
 Coeff:     -0.151D-02-0.150D-02-0.171D-01 0.469D-01 0.860D-01-0.583D-01
 Coeff:     -0.101D+00 0.791D-02 0.140D+00 0.153D+00-0.554D+00-0.484D+00
 Coeff:      0.671D+00 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=2.74D-05 DE=-1.37D-08 OVMax= 9.51D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.67D-08    CP:  1.00D+00  1.43D+00
 E= -2901.16661820999     Delta-E=       -0.000000001853 Rises=F Damp=F
 DIIS: error= 2.96D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16661820999     IErMin=20 ErrMin= 2.96D-07
 ErrMax= 2.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 3.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-03-0.475D-03 0.672D-03-0.460D-02 0.863D-03 0.520D-02
 Coeff-Com:  0.164D-02-0.980D-02-0.171D-01 0.330D-02 0.488D-01-0.207D-02
 Coeff-Com: -0.492D-01-0.399D-01 0.958D-01 0.196D+00-0.147D+00-0.305D+00
 Coeff-Com:  0.319D+00 0.904D+00
 Coeff:      0.235D-03-0.475D-03 0.672D-03-0.460D-02 0.863D-03 0.520D-02
 Coeff:      0.164D-02-0.980D-02-0.171D-01 0.330D-02 0.488D-01-0.207D-02
 Coeff:     -0.492D-01-0.399D-01 0.958D-01 0.196D+00-0.147D+00-0.305D+00
 Coeff:      0.319D+00 0.904D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.78D-08 MaxDP=5.76D-06 DE=-1.85D-09 OVMax= 2.02D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.00D+00  1.53D+00  1.32D+00
 E= -2901.16661821003     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 6.50D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16661821003     IErMin=20 ErrMin= 6.50D-08
 ErrMax= 6.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 5.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03-0.761D-04-0.466D-03-0.817D-03 0.165D-02 0.113D-02
 Coeff-Com: -0.394D-03-0.100D-01-0.814D-02 0.193D-01 0.916D-02-0.146D-01
 Coeff-Com: -0.217D-01 0.145D-01 0.111D+00 0.140D-01-0.164D+00-0.557D-01
 Coeff-Com:  0.262D+00 0.844D+00
 Coeff:      0.119D-03-0.761D-04-0.466D-03-0.817D-03 0.165D-02 0.113D-02
 Coeff:     -0.394D-03-0.100D-01-0.814D-02 0.193D-01 0.916D-02-0.146D-01
 Coeff:     -0.217D-01 0.145D-01 0.111D+00 0.140D-01-0.164D+00-0.557D-01
 Coeff:      0.262D+00 0.844D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.49D-08 MaxDP=1.23D-06 DE=-3.73D-11 OVMax= 3.69D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.51D-09    CP:  1.00D+00  1.54D+00  1.40D+00  1.33D+00
 E= -2901.16661820999     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 2.51D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.16661821003     IErMin=20 ErrMin= 2.51D-08
 ErrMax= 2.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.870D-04 0.360D-03 0.150D-03-0.674D-03-0.857D-04 0.173D-02
 Coeff-Com:  0.102D-02-0.203D-02-0.331D-02 0.133D-02 0.347D-02 0.248D-02
 Coeff-Com: -0.854D-02-0.171D-01 0.144D-01 0.322D-01-0.373D-01-0.128D+00
 Coeff-Com: -0.143D-01 0.115D+01
 Coeff:     -0.870D-04 0.360D-03 0.150D-03-0.674D-03-0.857D-04 0.173D-02
 Coeff:      0.102D-02-0.203D-02-0.331D-02 0.133D-02 0.347D-02 0.248D-02
 Coeff:     -0.854D-02-0.171D-01 0.144D-01 0.322D-01-0.373D-01-0.128D+00
 Coeff:     -0.143D-01 0.115D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.47D-09 MaxDP=6.22D-07 DE= 3.82D-11 OVMax= 9.27D-07

 Error on total polarization charges =  0.01217
 SCF Done:  E(UBHandHLYP) =  -2901.16661821     A.U. after   25 cycles
            NFock= 25  Conv=0.55D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896721008962D+03 PE=-1.078017384938D+04 EE= 3.018363081944D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Mon Mar  8 21:44:05 2021, MaxMem=   805306368 cpu:      7474.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 Leave Link  701 at Mon Mar  8 21:44:14 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 21:44:14 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 21:46:44 2021, MaxMem=   805306368 cpu:       581.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.44619920D+00-7.82409290D+00 6.41607311D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000299513   -0.000514071   -0.000481577
      2        6           0.000682555   -0.000246878   -0.000362834
      3        1          -0.000151433    0.000127079   -0.000576758
      4        1          -0.000282038   -0.000050997   -0.000146187
      5        1          -0.000179391   -0.000395725   -0.000546080
      6        1          -0.000019627    0.000144902    0.001014169
      7        6           0.001155340    0.000441758   -0.000395978
      8        6           0.000120004    0.000159009   -0.000176145
      9        1           0.000647492    0.000202649   -0.000079970
     10        1          -0.000086804   -0.000093744   -0.000372849
     11        1           0.000972630   -0.000050770   -0.000014520
     12        1          -0.000122516    0.000450331   -0.000009310
     13       29           0.002962728   -0.000696711    0.002264260
     14       17           0.000284184    0.000089410    0.000501047
     15        8          -0.056425308   -0.047897313    0.028478024
     16        8          -0.011915862   -0.003777512   -0.009096154
     17        1          -0.002515302    0.002841701    0.001365556
     18        1           0.012696304   -0.000742095    0.003287556
     19        1           0.061054511    0.023783335   -0.026052517
     20        1          -0.004636127    0.025044353    0.003896861
     21        7          -0.000177107    0.000188058   -0.000414411
     22        6           0.006360126   -0.004612970   -0.004386386
     23        8          -0.014661847   -0.005340829   -0.003324231
     24        8          -0.003135806    0.007379828    0.002750015
     25        1           0.011660474    0.003348177    0.003061906
     26        1          -0.000211195   -0.000096244   -0.000279484
     27        1          -0.001223513    0.000118983   -0.000132694
     28        1          -0.001703744    0.001905993   -0.000734389
     29        6           0.000339599    0.001895717    0.000168360
     30        7          -0.000040979   -0.000718972    0.000217631
     31        8          -0.000500010   -0.001794147    0.000993951
     32        8           0.000520795   -0.001579875   -0.000054434
     33        1          -0.001054610   -0.000550863   -0.000098676
     34        1           0.000486001    0.001054279   -0.000685942
     35        1          -0.000600011   -0.000015846    0.000422192
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.061054511 RMS     0.011110897
 Leave Link  716 at Mon Mar  8 21:46:44 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   7 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    4    3    5    6
 DE=  8.74D-04 DEPred=-1.46D-02 R=-5.96D-02
 Trust test=-5.96D-02 RLast= 9.23D-01 DXMaxT set to 4.24D-01
 ITU= -1  1  0  0  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.51301.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.86257  -0.00030   0.00769   0.00000   0.00769  -7.85488
    Y1       -3.05604  -0.00051   0.01025   0.00000   0.01025  -3.04579
    Z1       -0.43456  -0.00048   0.01116   0.00000   0.01116  -0.42339
    X2       -5.26563   0.00068   0.00617   0.00000   0.00617  -5.25946
    Y2       -3.01427  -0.00025   0.00587   0.00000   0.00587  -3.00840
    Z2        0.75938  -0.00036   0.01145   0.00000   0.01145   0.77084
    X3       -9.14427  -0.00015   0.00403   0.00000   0.00403  -9.14024
    Y3       -1.93465   0.00013   0.00555   0.00000   0.00555  -1.92911
    Z3        0.70285  -0.00058   0.00989   0.00000   0.00989   0.71274
    X4       -8.61438  -0.00028   0.01270   0.00000   0.01270  -8.60168
    Y4       -4.96046  -0.00005   0.00890   0.00000   0.00890  -4.95156
    Z4       -0.44719  -0.00015  -0.00166   0.00000  -0.00166  -0.44885
    X5       -7.84021  -0.00018   0.01428   0.00000   0.01428  -7.82594
    Y5       -2.32084  -0.00040   0.01369   0.00000   0.01369  -2.30715
    Z5       -2.34524  -0.00055   0.01249   0.00000   0.01249  -2.33275
    X6       -5.35672  -0.00002   0.00913   0.00000   0.00913  -5.34759
    Y6       -3.78088   0.00014   0.02103   0.00000   0.02103  -3.75985
    Z6        2.65950   0.00101   0.01752   0.00000   0.01752   2.67702
    X7        6.08018   0.00116  -0.01150   0.00000  -0.01150   6.06868
    Y7        5.79740   0.00044  -0.01035   0.00000  -0.01035   5.78705
    Z7       -0.46926  -0.00040   0.01423   0.00000   0.01423  -0.45503
    X8        4.43109   0.00012  -0.00477   0.00000  -0.00477   4.42632
    Y8        3.71674   0.00016  -0.01104   0.00000  -0.01104   3.70570
    Z8        0.61955  -0.00018   0.02224   0.00000   0.02224   0.64179
    X9        6.46840   0.00065  -0.01913   0.00000  -0.01913   6.44927
    Y9        5.47758   0.00020  -0.01816   0.00000  -0.01816   5.45941
    Z9       -2.45577  -0.00008   0.01422   0.00000   0.01422  -2.44156
   X10        7.84930  -0.00009  -0.00972   0.00000  -0.00972   7.83958
   Y10        5.85418  -0.00009   0.01422   0.00000   0.01422   5.86840
   Z10        0.55809  -0.00037   0.00697   0.00000   0.00697   0.56505
   X11        5.20818   0.00097  -0.02821   0.00000  -0.02821   5.17997
   Y11        7.64214  -0.00005  -0.01706   0.00000  -0.01706   7.62508
   Z11       -0.24585  -0.00001   0.00528   0.00000   0.00528  -0.24057
   X12        3.97286  -0.00012  -0.00106   0.00000  -0.00106   3.97180
   Y12        4.20526   0.00045  -0.01077   0.00000  -0.01077   4.19449
   Z12        2.56396  -0.00001   0.02283   0.00000   0.02283   2.58679
   X13        2.84415   0.00296  -0.05075   0.00000  -0.05075   2.79340
   Y13       -1.69121  -0.00070   0.00649   0.00000   0.00649  -1.68472
   Z13        0.07862   0.00226  -0.02994   0.00000  -0.02994   0.04868
   X14        5.02391   0.00028  -0.07728   0.00000  -0.07728   4.94663
   Y14       -5.15513   0.00009   0.01518   0.00000   0.01518  -5.13994
   Z14        1.04606   0.00050   0.00529   0.00000   0.00529   1.05135
   X15        1.43852  -0.05643  -0.03950   0.00000  -0.03950   1.39903
   Y15       -0.65821  -0.04790  -0.01714   0.00000  -0.01714  -0.67535
   Z15        4.13506   0.02848  -0.08027   0.00000  -0.08027   4.05480
   X16        3.42690  -0.01192   0.07014   0.00000   0.07014   3.49704
   Y16       -1.85143  -0.00378   0.05012   0.00000   0.05012  -1.80131
   Z16       -3.91530  -0.00910   0.00026   0.00000   0.00026  -3.91505
   X17        4.33080  -0.00252   0.00965   0.00000   0.00965   4.34045
   Y17       -3.29021   0.00284   0.02727   0.00000   0.02727  -3.26294
   Z17       -4.54626   0.00137  -0.01975   0.00000  -0.01975  -4.56602
   X18        1.84650   0.01270   0.03172   0.00000   0.03172   1.87823
   Y18       -1.77983  -0.00074   0.06433   0.00000   0.06433  -1.71551
   Z18       -4.83333   0.00329   0.09796   0.00000   0.09796  -4.73537
   X19       -0.13278   0.06105   0.01332   0.00000   0.01332  -0.11946
   Y19       -1.46032   0.02378  -0.10525   0.00000  -0.10525  -1.56557
   Z19        5.01803  -0.02605  -0.30856   0.00000  -0.30856   4.70947
   X20        0.85032  -0.00464  -0.00257   0.00000  -0.00257   0.84775
   Y20        0.95912   0.02504   0.05419   0.00000   0.05419   1.01331
   Z20        3.74245   0.00390  -0.03897   0.00000  -0.03897   3.70348
   X21       -4.31974  -0.00018   0.01801   0.00000   0.01801  -4.30173
   Y21       -0.37579   0.00019   0.00458   0.00000   0.00458  -0.37121
   Z21        1.00804  -0.00041  -0.00302   0.00000  -0.00302   1.00502
   X22       -3.15690   0.00636  -0.01072   0.00000  -0.01072  -3.16762
   Y22       -4.49470  -0.00461  -0.00760   0.00000  -0.00760  -4.50230
   Z22       -0.52685  -0.00439   0.00104   0.00000   0.00104  -0.52581
   X23       -0.98897  -0.01466  -0.02080   0.00000  -0.02080  -1.00977
   Y23       -3.78077  -0.00534   0.01735   0.00000   0.01735  -3.76341
   Z23       -0.38994  -0.00332  -0.06747   0.00000  -0.06747  -0.45741
   X24       -3.74525  -0.00314   0.00240   0.00000   0.00240  -3.74285
   Y24       -6.61763   0.00738  -0.04498   0.00000  -0.04498  -6.66261
   Z24       -1.66843   0.00275   0.08869   0.00000   0.08869  -1.57974
   X25       -5.54193   0.01166   0.01916   0.00000   0.01916  -5.52277
   Y25       -6.94489   0.00335  -0.08088   0.00000  -0.08088  -7.02577
   Z25       -1.80226   0.00306   0.17604   0.00000   0.17604  -1.62623
   X26       -5.19775  -0.00021   0.01408   0.00000   0.01408  -5.18367
   Y26        0.56896  -0.00010   0.01858   0.00000   0.01858   0.58754
   Z26        2.42635  -0.00028  -0.01569   0.00000  -0.01569   2.41066
   X27       -4.55355  -0.00122   0.02829   0.00000   0.02829  -4.52526
   Y27        0.63721   0.00012  -0.00947   0.00000  -0.00947   0.62775
   Z27       -0.60522  -0.00013  -0.01271   0.00000  -0.01271  -0.61792
   X28       -2.43136  -0.00170   0.01514   0.00000   0.01514  -2.41622
   Y28       -0.40878   0.00191   0.00748   0.00000   0.00748  -0.40129
   Z28        1.34609  -0.00073   0.01237   0.00000   0.01237   1.35846
   X29        1.87040   0.00034   0.00415   0.00000   0.00415   1.87455
   Y29        3.48055   0.00190   0.01048   0.00000   0.01048   3.49103
   Z29       -0.64898   0.00017   0.00499   0.00000   0.00499  -0.64400
   X30        5.59527  -0.00004  -0.01983   0.00000  -0.01983   5.57544
   Y30        1.20697  -0.00072  -0.01940   0.00000  -0.01940   1.18758
   Z30        0.64412   0.00022   0.01203   0.00000   0.01203   0.65615
   X31        0.80237  -0.00050   0.00067   0.00000   0.00067   0.80304
   Y31        1.43735  -0.00179   0.01973   0.00000   0.01973   1.45708
   Z31       -0.78791   0.00099  -0.02623   0.00000  -0.02623  -0.81414
   X32        0.71154   0.00052   0.02050   0.00000   0.02050   0.73203
   Y32        5.46626  -0.00158   0.02274   0.00000   0.02274   5.48900
   Z32       -1.47181  -0.00005   0.00606   0.00000   0.00606  -1.46576
   X33        1.69838  -0.00105   0.04029   0.00000   0.04029   1.73867
   Y33        6.97958  -0.00055   0.00912   0.00000   0.00912   6.98871
   Z33       -1.32640  -0.00010   0.00591   0.00000   0.00591  -1.32048
   X34        6.54340   0.00049  -0.04102   0.00000  -0.04102   6.50238
   Y34        0.91897   0.00105  -0.04192   0.00000  -0.04192   0.87705
   Z34        2.27025  -0.00069   0.02153   0.00000   0.02153   2.29178
   X35        6.86195  -0.00060  -0.00462   0.00000  -0.00462   6.85734
   Y35        1.03608  -0.00002  -0.01313   0.00000  -0.01313   1.02294
   Z35       -0.77316   0.00042   0.02383   0.00000   0.02383  -0.74933
         Item               Value     Threshold  Converged?
 Maximum Force            0.061055     0.000450     NO 
 RMS     Force            0.011111     0.000300     NO 
 Maximum Displacement     0.308560     0.001800     NO 
 RMS     Displacement     0.046200     0.001200     NO 
 Predicted change in Energy=-8.310114D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 21:46:44 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.156624   -1.611762   -0.224050
      2          6           0       -2.783188   -1.591978    0.407910
      3          1           0       -4.836809   -1.020838    0.377167
      4          1           0       -4.551816   -2.620250   -0.237524
      5          1           0       -4.141307   -1.220894   -1.234439
      6          1           0       -2.829824   -1.989629    1.416619
      7          6           0        3.211409    3.062377   -0.240791
      8          6           0        2.342308    1.960972    0.339623
      9          1           0        3.412806    2.888997   -1.292016
     10          1           0        4.148528    3.105424    0.299013
     11          1           0        2.741123    4.035018   -0.127305
     12          1           0        2.101785    2.219628    1.368868
     13         29           0        1.478202   -0.891513    0.025760
     14         17           0        2.617642   -2.719941    0.556348
     15          8           0        0.740334   -0.357380    2.145705
     16          8           0        1.850555   -0.953215   -2.071754
     17          1           0        2.296867   -1.726673   -2.416232
     18          1           0        0.993916   -0.907807   -2.505851
     19          1           0       -0.063218   -0.828466    2.492143
     20          1           0        0.448609    0.536221    1.959799
     21          7           0       -2.276379   -0.196437    0.531835
     22          6           0       -1.676231   -2.382516   -0.278248
     23          8           0       -0.534345   -1.991513   -0.242049
     24          8           0       -1.980632   -3.525701   -0.835965
     25          1           0       -2.922526   -3.717877   -0.860563
     26          1           0       -2.743080    0.310912    1.275669
     27          1           0       -2.394667    0.332191   -0.326990
     28          1           0       -1.278607   -0.212354    0.718867
     29          6           0        0.991967    1.847375   -0.340788
     30          7           0        2.950395    0.628438    0.347220
     31          8           0        0.424953    0.771052   -0.430826
     32          8           0        0.387376    2.904654   -0.775647
     33          1           0        0.920063    3.698264   -0.698770
     34          1           0        3.440909    0.464115    1.212759
     35          1           0        3.628746    0.541319   -0.396527
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511982   0.000000
     3  H    1.083192   2.131784   0.000000
     4  H    1.083239   2.145220   1.737004   0.000000
     5  H    1.083466   2.163215   1.766640   1.766510   0.000000
     6  H    2.143589   1.085263   2.459066   2.469640   3.055986
     7  C    8.725581   7.617022   9.045901   9.620807   8.567157
     8  C    7.437625   6.236893   7.773823   8.297568   7.391834
     9  H    8.870944   7.833213   9.280578   9.741609   8.599950
    10  H    9.565614   8.374135   9.887792  10.429151   9.475751
    11  H    8.914841   7.903641   9.123663   9.873788   8.730303
    12  H    7.508969   6.270147   7.721929   8.383038   7.588847
    13  Cu   5.686161   4.335451   6.326102   6.278452   5.768489
    14  Cl   6.908528   5.519357   7.647738   7.213965   7.151045
    15  O    5.582957   4.118176   5.888330   6.229543   6.000121
    16  O    6.319327   5.294178   7.121981   6.865403   6.056001
    17  H    6.816627   5.813852   7.693543   7.242216   6.565251
    18  H    5.677167   4.819191   6.505530   6.231605   5.299530
    19  H    4.974658   3.510729   5.224682   5.550593   5.538251
    20  H    5.530931   4.169185   5.732783   6.308390   5.861564
    21  N    2.471806   1.489882   2.694320   3.412388   2.765355
    22  C    2.597951   1.523522   3.503283   2.885683   2.887952
    23  O    3.642174   2.374736   4.453856   4.066374   3.819537
    24  O    2.961847   2.435284   3.987953   2.790871   3.184248
    25  H    2.522670   2.479493   3.531356   2.060958   2.803594
    26  H    2.818499   2.091794   2.639046   3.762045   3.256088
    27  H    2.625651   2.096056   2.879338   3.657623   2.507247
    28  H    3.336228   2.064902   3.664861   4.174511   3.609378
    29  C    6.203809   5.161540   6.535805   7.120665   6.046767
    30  N    7.473590   6.148813   7.959997   8.196283   7.497593
    31  O    5.168307   4.071800   5.616926   6.025489   5.046223
    32  O    6.430413   5.627875   6.635554   7.430327   6.143257
    33  H    7.361690   6.551753   7.521246   8.371250   7.078313
    34  H    8.006010   6.604142   8.451267   8.689090   8.143588
    35  H    8.079449   6.805217   8.643180   8.771681   8.011318
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.047750   0.000000
     8  C    6.596827   1.518325   0.000000
     9  H    8.373060   1.084294   2.160889   0.000000
    10  H    8.712405   1.082327   2.138656   1.766210   0.000000
    11  H    8.349582   1.086314   2.163040   1.766655   1.739735
    12  H    6.483895   2.128965   1.088163   3.040910   2.473536
    13  Cu   4.658265   4.325310   2.996976   4.446514   4.814646
    14  Cl   5.563120   5.867128   4.694010   5.958937   6.028658
    15  O    3.992723   4.847300   3.347090   5.431298   5.197795
    16  O    5.928646   4.618368   3.814321   4.220333   5.231994
    17  H    6.406469   5.338907   4.603860   4.879917   5.843831
    18  H    5.583645   5.080367   4.259669   4.662633   5.824505
    19  H    3.187344   5.773281   4.266247   6.342092   6.166370
    20  H    4.174098   4.342478   2.870710   4.989620   4.800876
    21  N    2.074773   6.429047   5.101336   6.724073   7.227442
    22  C    2.087514   7.316918   5.949480   7.396950   8.023623
    23  O    2.832032   6.290666   4.922968   6.364103   6.942681
    24  O    2.855657   8.409179   7.083318   8.393182   9.100911
    25  H    2.860243   9.164121   7.836341   9.163698   9.894536
    26  H    2.306487   6.732470   5.427712   7.150836   7.500494
    27  H    2.936049   6.236139   5.053338   6.418354   7.134150
    28  H    2.460049   5.639597   4.240070   5.972552   6.374772
    29  C    5.693608   2.532222   1.516339   2.801833   3.457731
    30  N    6.434969   2.517527   1.464743   2.830379   2.751964
    31  O    4.650590   3.612565   2.384482   3.762261   4.454994
    32  O    6.253832   2.878560   2.440517   3.069219   3.916818
    33  H    7.133628   2.421646   2.473707   2.687121   3.430746
    34  H    6.736803   2.986041   2.051797   3.486365   2.883083
    35  H    7.169821   2.560109   2.052378   2.521929   2.707135
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.437811   0.000000
    13  Cu   5.088134   3.445577   0.000000
    14  Cl   6.790589   5.032459   2.218783   0.000000
    15  O    5.335062   3.016289   2.307361   3.410577   0.000000
    16  O    5.427380   4.686995   2.131201   3.258322   4.401655
    17  H    6.215595   5.471593   2.707587   3.150510   5.010891
    18  H    5.756885   5.101144   2.577567   3.911187   4.690868
    19  H    6.195104   3.903827   2.909123   3.809460   0.993799
    20  H    4.674740   2.432293   2.615147   4.156558   0.958222
    21  N    6.596590   5.070140   3.851769   5.506371   3.425061
    22  C    7.792339   6.177874   3.502279   4.387226   3.976998
    23  O    6.860097   5.222830   2.309127   3.332127   3.161735
    24  O    8.942127   7.384864   4.432273   4.871540   5.131497
    25  H    9.629224   8.091231   5.304743   5.804909   5.809228
    26  H    6.775971   5.208129   4.563696   6.200067   3.652089
    27  H    6.334598   5.162987   4.076885   5.934563   4.051908
    28  H    5.908841   4.214746   2.922610   4.636287   2.476494
    29  C    2.809075   2.072002   2.805761   4.930320   3.332704
    30  N    3.445831   2.072629   2.140313   3.371365   3.015088
    31  O    4.013757   2.854652   2.020378   4.239036   2.830430
    32  O    2.690389   2.829735   4.030265   6.195512   4.393147
    33  H    1.938102   2.803205   4.680013   6.756512   4.956974
    34  H    3.877734   2.213470   2.664379   3.353634   2.972936
    35  H    3.614732   2.874883   2.618430   3.544872   3.951396
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.957130   0.000000
    18  H    0.961422   1.541510   0.000000
    19  H    4.950479   5.519865   5.109185   0.000000
    20  H    4.520762   5.261786   4.724892   1.551686   0.000000
    21  N    4.937912   5.652194   4.519780   3.023302   3.162504
    22  C    4.206873   4.559233   3.777124   3.562576   4.247685
    23  O    3.180194   3.579521   2.938503   3.008395   3.493390
    24  O    4.777327   4.902116   4.299979   4.693384   5.496973
    25  H    5.647357   5.798884   5.093327   5.269247   6.116890
    26  H    5.822777   6.571373   5.454384   3.155892   3.271953
    27  H    4.766379   5.533022   4.215153   3.838006   3.654484
    28  H    4.257710   4.990593   4.005848   2.236352   2.254673
    29  C    3.402457   4.334057   3.504073   4.037207   2.703158
    30  N    3.092362   3.689215   3.785217   3.975566   2.977893
    31  O    2.774541   3.699260   2.729105   3.367568   2.402247
    32  O    4.324805   5.271324   4.230408   4.981734   3.618823
    33  H    4.938335   5.854502   4.948422   5.624949   4.157977
    34  H    3.914853   4.390667   4.658112   3.947973   3.084984
    35  H    2.863910   3.316157   3.673084   4.883781   3.957975
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.407355   0.000000
    23  O    2.618373   1.207516   0.000000
    24  O    3.611418   1.307891   2.190482   0.000000
    25  H    3.841460   1.917167   3.011029   0.961614   0.000000
    26  H    1.014150   3.287458   3.533148   4.445213   4.563641
    27  H    1.015392   2.808587   2.977853   3.913286   4.119027
    28  H    1.015276   2.421146   2.154691   3.726742   4.181598
    29  C    3.952307   5.001517   4.132365   6.160478   6.823888
    30  N    5.294683   5.555423   4.399408   6.555289   7.405429
    31  O    3.026540   3.792525   2.930470   4.940957   5.616117
    32  O    4.292070   5.697372   5.010663   6.852778   7.404092
    33  H    5.186552   6.625214   5.890455   7.785789   8.354089
    34  H    5.795462   6.042477   4.893795   7.036264   7.891833
    35  H    6.023010   6.058513   4.875493   6.942541   7.827850
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.640232   0.000000
    28  H    1.651822   1.623557   0.000000
    29  C    4.350199   3.710157   3.243588   0.000000
    30  N    5.777412   5.395554   4.327760   2.407198   0.000000
    31  O    3.627711   2.855457   2.278376   1.219871   2.646422
    32  O    4.553586   3.815576   3.837292   1.293240   3.607083
    33  H    5.365741   4.738786   4.704973   1.886560   3.826248
    34  H    6.186207   6.036736   4.793263   3.213135   1.008348
    35  H    6.591623   6.027443   5.088638   2.943041   1.010401
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161613   0.000000
    33  H    2.980855   0.958896   0.000000
    34  H    3.448416   4.385664   4.524194   0.000000
    35  H    3.212203   4.029338   4.170686   1.622049   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.23D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.464024   -1.794039   -0.102189
      2          6           0        3.324953   -0.993861    0.487998
      3          1           0        4.676484   -2.641702    0.537837
      4          1           0        5.367453   -1.197288   -0.135525
      5          1           0        4.233440   -2.148565   -1.099706
      6          1           0        3.585068   -0.651853    1.484576
      7          6           0       -4.251375   -1.383034   -0.195248
      8          6           0       -2.910828   -0.956799    0.376212
      9          1           0       -4.309345   -1.171223   -1.257072
     10          1           0       -5.046307   -0.856500    0.316884
     11          1           0       -4.426903   -2.443299   -0.036795
     12          1           0       -2.869757   -1.261745    1.419965
     13         29           0       -0.561164    0.864858   -0.001287
     14         17           0       -0.445070    3.036965    0.436284
     15          8           0       -0.279031    0.096358    2.155962
     16          8           0       -0.816200    1.038201   -2.110060
     17          1           0       -0.734082    1.911862   -2.492252
     18          1           0       -0.138687    0.490179   -2.516238
     19          1           0        0.646911    0.034871    2.511614
     20          1           0       -0.553151   -0.809716    2.007378
     21          7           0        2.106852   -1.838084    0.640527
     22          6           0        2.878783    0.258434   -0.256186
     23          8           0        1.719587    0.596326   -0.242397
     24          8           0        3.789069    0.993832   -0.840264
     25          1           0        4.670232    0.608801   -0.842258
     26          1           0        2.191800   -2.488614    1.413893
     27          1           0        1.905301   -2.375386   -0.197150
     28          1           0        1.298586   -1.243812    0.796517
     29          6           0       -1.736363   -1.669130   -0.266051
     30          7           0       -2.641823    0.482052    0.323148
     31          8           0       -0.652854   -1.118952   -0.372795
     32          8           0       -1.847039   -2.899512   -0.648651
     33          1           0       -2.739766   -3.238889   -0.562953
     34          1           0       -2.954341    0.935679    1.167731
     35          1           0       -3.141614    0.910667   -0.443277
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5016869      0.2807397      0.2140001
 Leave Link  202 at Mon Mar  8 21:46:44 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1970.4325874128 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2570
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.61D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       7.08%
 GePol: Cavity surface area                          =    341.228 Ang**2
 GePol: Cavity volume                                =    362.634 Ang**3
 Leave Link  301 at Mon Mar  8 21:46:44 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.11D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 21:46:45 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 21:46:46 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.000848    0.001815   -0.004137 Ang=   0.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988   -0.000887   -0.001931    0.004427 Ang=  -0.56 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.87D-01
 Max alpha theta=  3.319 degrees.
 Max  beta theta=  4.434 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 Leave Link  401 at Mon Mar  8 21:46:47 2021, MaxMem=   805306368 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19814700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2561.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.53D-15 for   2364    629.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2561.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.08D-09 for   2162   2134.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.66D-15 for    636.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.11D-15 for   1923    636.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for      9.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.81D-16 for   2358    610.
 E= -2901.17063585783    
 DIIS: error= 2.48D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17063585783     IErMin= 1 ErrMin= 2.48D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 2.46D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   105.320 Goal=   None    Shift=    0.000
 Gap=   139.583 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=8.98D-03              OVMax= 1.75D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  1.00D+00
 E= -2901.17068906158     Delta-E=       -0.000053203749 Rises=F Damp=F
 DIIS: error= 6.01D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17068906158     IErMin= 2 ErrMin= 6.01D-05
 ErrMax= 6.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 2.46D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D+00 0.895D+00
 Coeff:      0.105D+00 0.895D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=7.77D-04 DE=-5.32D-05 OVMax= 5.13D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  1.00D+00  1.05D+00
 E= -2901.17069048922     Delta-E=       -0.000001427636 Rises=F Damp=F
 DIIS: error= 5.16D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17069048922     IErMin= 3 ErrMin= 5.16D-05
 ErrMax= 5.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-02 0.466D+00 0.538D+00
 Coeff:     -0.393D-02 0.466D+00 0.538D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.69D-06 MaxDP=7.01D-04 DE=-1.43D-06 OVMax= 2.59D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.98D-06    CP:  1.00D+00  1.06D+00  7.16D-01
 E= -2901.17069249600     Delta-E=       -0.000002006779 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17069249600     IErMin= 4 ErrMin= 2.15D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-01 0.120D+00 0.254D+00 0.640D+00
 Coeff:     -0.134D-01 0.120D+00 0.254D+00 0.640D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=1.01D-04 DE=-2.01D-06 OVMax= 5.68D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  1.00D+00  1.06D+00  6.89D-01  1.00D+00
 E= -2901.17069258790     Delta-E=       -0.000000091905 Rises=F Damp=F
 DIIS: error= 6.40D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17069258790     IErMin= 5 ErrMin= 6.40D-06
 ErrMax= 6.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 1.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-02 0.159D-01 0.864D-01 0.332D+00 0.572D+00
 Coeff:     -0.640D-02 0.159D-01 0.864D-01 0.332D+00 0.572D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.63D-07 MaxDP=6.69D-05 DE=-9.19D-08 OVMax= 3.73D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.16D-07    CP:  1.00D+00  1.06D+00  6.99D-01  1.00D+00  1.05D+00
 E= -2901.17069260861     Delta-E=       -0.000000020713 Rises=F Damp=F
 DIIS: error= 3.46D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17069260861     IErMin= 6 ErrMin= 3.46D-06
 ErrMax= 3.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.289D-03-0.109D-01-0.418D-02 0.351D-02 0.174D+00 0.837D+00
 Coeff:     -0.289D-03-0.109D-01-0.418D-02 0.351D-02 0.174D+00 0.837D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=3.86D-05 DE=-2.07D-08 OVMax= 2.96D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.11D-07    CP:  1.00D+00  1.06D+00  7.00D-01  1.02D+00  1.14D+00
                    CP:  9.05D-01
 E= -2901.17069261359     Delta-E=       -0.000000004973 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17069261359     IErMin= 6 ErrMin= 3.46D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-03-0.707D-02-0.102D-01-0.291D-01 0.274D-01 0.406D+00
 Coeff-Com:  0.612D+00
 Coeff:      0.428D-03-0.707D-02-0.102D-01-0.291D-01 0.274D-01 0.406D+00
 Coeff:      0.612D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.19D-08 MaxDP=9.49D-06 DE=-4.97D-09 OVMax= 2.37D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.35D-08    CP:  1.00D+00  1.06D+00  7.00D-01  1.02D+00  1.18D+00
                    CP:  9.35D-01  1.10D+00
 E= -2901.17069261644     Delta-E=       -0.000000002857 Rises=F Damp=F
 DIIS: error= 3.35D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17069261644     IErMin= 8 ErrMin= 3.35D-06
 ErrMax= 3.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 3.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03-0.227D-03-0.233D-02-0.910D-02-0.263D-01-0.425D-01
 Coeff-Com:  0.196D+00 0.884D+00
 Coeff:      0.191D-03-0.227D-03-0.233D-02-0.910D-02-0.263D-01-0.425D-01
 Coeff:      0.196D+00 0.884D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.21D-08 MaxDP=9.39D-06 DE=-2.86D-09 OVMax= 3.15D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.00D-08    CP:  1.00D+00  1.06D+00  6.99D-01  1.03D+00  1.18D+00
                    CP:  9.94D-01  1.25D+00  1.76D+00
 E= -2901.17069261997     Delta-E=       -0.000000003526 Rises=F Damp=F
 DIIS: error= 3.23D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17069261997     IErMin= 9 ErrMin= 3.23D-06
 ErrMax= 3.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 2.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-03 0.710D-02 0.124D-01 0.319D-01-0.983D-02-0.423D+00
 Coeff-Com: -0.661D+00-0.345D+00 0.239D+01
 Coeff:     -0.507D-03 0.710D-02 0.124D-01 0.319D-01-0.983D-02-0.423D+00
 Coeff:     -0.661D+00-0.345D+00 0.239D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=3.02D-05 DE=-3.53D-09 OVMax= 9.77D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  1.00D+00  1.06D+00  7.00D-01  1.03D+00  1.19D+00
                    CP:  1.08D+00  1.84D+00  3.00D+00  3.00D+00
 E= -2901.17069263003     Delta-E=       -0.000000010061 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17069263003     IErMin=10 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-03 0.618D-03 0.489D-02 0.184D-01 0.487D-01 0.610D-01
 Coeff-Com: -0.369D+00-0.182D+01 0.287D+00 0.277D+01
 Coeff:     -0.380D-03 0.618D-03 0.489D-02 0.184D-01 0.487D-01 0.610D-01
 Coeff:     -0.369D+00-0.182D+01 0.287D+00 0.277D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.97D-07 MaxDP=7.60D-05 DE=-1.01D-08 OVMax= 2.41D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.45D-07    CP:  1.00D+00  1.06D+00  7.03D-01  1.03D+00  1.20D+00
                    CP:  1.31D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17069264729     Delta-E=       -0.000000017258 Rises=F Damp=F
 DIIS: error= 1.70D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17069264729     IErMin=11 ErrMin= 1.70D-06
 ErrMax= 1.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 1.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-03-0.498D-02-0.815D-02-0.118D-01 0.183D-01 0.351D+00
 Coeff-Com:  0.296D+00-0.504D+00-0.148D+01 0.107D+01 0.127D+01
 Coeff:      0.218D-03-0.498D-02-0.815D-02-0.118D-01 0.183D-01 0.351D+00
 Coeff:      0.296D+00-0.504D+00-0.148D+01 0.107D+01 0.127D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.02D-07 MaxDP=5.44D-05 DE=-1.73D-08 OVMax= 1.70D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.83D-07    CP:  1.00D+00  1.06D+00  7.05D-01  1.04D+00  1.18D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00
 E= -2901.17069265264     Delta-E=       -0.000000005354 Rises=F Damp=F
 DIIS: error= 8.93D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17069265264     IErMin=12 ErrMin= 8.93D-07
 ErrMax= 8.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 5.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.113D-02-0.280D-02-0.448D-02-0.692D-02 0.628D-01
 Coeff-Com:  0.995D-01 0.236D+00-0.263D+00-0.353D+00 0.180D+00 0.105D+01
 Coeff:      0.114D-03-0.113D-02-0.280D-02-0.448D-02-0.692D-02 0.628D-01
 Coeff:      0.995D-01 0.236D+00-0.263D+00-0.353D+00 0.180D+00 0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.29D-05 DE=-5.35D-09 OVMax= 3.88D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.53D-08    CP:  1.00D+00  1.06D+00  7.05D-01  1.04D+00  1.18D+00
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.25D+00
 E= -2901.17069265316     Delta-E=       -0.000000000517 Rises=F Damp=F
 DIIS: error= 6.61D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17069265316     IErMin=13 ErrMin= 6.61D-07
 ErrMax= 6.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-11 BMatP= 1.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.911D-05 0.955D-03 0.112D-02 0.141D-02-0.862D-02-0.733D-01
 Coeff-Com: -0.515D-01 0.241D+00 0.356D+00-0.465D+00-0.356D+00 0.424D+00
 Coeff-Com:  0.931D+00
 Coeff:     -0.911D-05 0.955D-03 0.112D-02 0.141D-02-0.862D-02-0.733D-01
 Coeff:     -0.515D-01 0.241D+00 0.356D+00-0.465D+00-0.356D+00 0.424D+00
 Coeff:      0.931D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.16D-08 MaxDP=5.61D-06 DE=-5.17D-10 OVMax= 1.55D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00  1.06D+00  7.05D-01  1.05D+00  1.18D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  1.35D+00  1.56D+00
 E= -2901.17069265352     Delta-E=       -0.000000000363 Rises=F Damp=F
 DIIS: error= 6.14D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17069265352     IErMin=14 ErrMin= 6.14D-07
 ErrMax= 6.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 6.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-04 0.359D-03 0.846D-03 0.121D-02 0.108D-02-0.172D-01
 Coeff-Com: -0.310D-01-0.724D-01 0.789D-01 0.112D+00-0.609D-01-0.306D+00
 Coeff-Com:  0.117D-02 0.129D+01
 Coeff:     -0.360D-04 0.359D-03 0.846D-03 0.121D-02 0.108D-02-0.172D-01
 Coeff:     -0.310D-01-0.724D-01 0.789D-01 0.112D+00-0.609D-01-0.306D+00
 Coeff:      0.117D-02 0.129D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.64D-08 MaxDP=3.36D-06 DE=-3.63D-10 OVMax= 7.53D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  1.00D+00  1.06D+00  7.04D-01  1.05D+00  1.18D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.39D+00  2.04D+00  1.70D+00
 E= -2901.17069265351     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 5.59D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2901.17069265352     IErMin=15 ErrMin= 5.59D-07
 ErrMax= 5.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 3.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.829D-05-0.818D-03-0.864D-03-0.138D-02 0.726D-02 0.603D-01
 Coeff-Com:  0.491D-01-0.194D+00-0.309D+00 0.385D+00 0.305D+00-0.381D+00
 Coeff-Com: -0.809D+00 0.114D+00 0.177D+01
 Coeff:      0.829D-05-0.818D-03-0.864D-03-0.138D-02 0.726D-02 0.603D-01
 Coeff:      0.491D-01-0.194D+00-0.309D+00 0.385D+00 0.305D+00-0.381D+00
 Coeff:     -0.809D+00 0.114D+00 0.177D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.79D-08 MaxDP=4.98D-06 DE= 1.09D-11 OVMax= 1.49D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.00D+00  1.06D+00  7.04D-01  1.05D+00  1.18D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  1.43D+00  2.61D+00  2.91D+00  2.79D+00
 E= -2901.17069265372     Delta-E=       -0.000000000213 Rises=F Damp=F
 DIIS: error= 4.42D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.17069265372     IErMin=16 ErrMin= 4.42D-07
 ErrMax= 4.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 2.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-04-0.769D-03-0.132D-02-0.192D-02 0.216D-02 0.336D-01
 Coeff-Com:  0.652D-01 0.692D-01-0.182D+00-0.103D+00 0.172D+00 0.368D+00
 Coeff-Com: -0.235D+00-0.179D+01 0.400D+00 0.221D+01
 Coeff:      0.514D-04-0.769D-03-0.132D-02-0.192D-02 0.216D-02 0.336D-01
 Coeff:      0.652D-01 0.692D-01-0.182D+00-0.103D+00 0.172D+00 0.368D+00
 Coeff:     -0.235D+00-0.179D+01 0.400D+00 0.221D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.86D-08 MaxDP=8.95D-06 DE=-2.13D-10 OVMax= 2.99D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.90D-08    CP:  1.00D+00  1.06D+00  7.05D-01  1.05D+00  1.17D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.51D+00  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2901.17069265389     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 2.04D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.17069265389     IErMin=17 ErrMin= 2.04D-07
 ErrMax= 2.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 1.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-04 0.103D-03-0.110D-03 0.313D-04-0.280D-02-0.233D-01
 Coeff-Com:  0.768D-02 0.161D+00 0.101D+00-0.312D+00-0.863D-01 0.443D+00
 Coeff-Com:  0.340D+00-0.108D+01-0.821D+00 0.124D+01 0.102D+01
 Coeff:      0.199D-04 0.103D-03-0.110D-03 0.313D-04-0.280D-02-0.233D-01
 Coeff:      0.768D-02 0.161D+00 0.101D+00-0.312D+00-0.863D-01 0.443D+00
 Coeff:      0.340D+00-0.108D+01-0.821D+00 0.124D+01 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.39D-08 MaxDP=5.65D-06 DE=-1.63D-10 OVMax= 1.95D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.06D+00  7.05D-01  1.05D+00  1.17D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.71D+00
 E= -2901.17069265388     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 5.12D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2901.17069265389     IErMin=18 ErrMin= 5.12D-08
 ErrMax= 5.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 7.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-05 0.241D-03 0.297D-03 0.422D-03-0.165D-02-0.195D-01
 Coeff-Com: -0.119D-01 0.499D-01 0.965D-01-0.114D+00-0.833D-01 0.101D+00
 Coeff-Com:  0.214D+00-0.446D-03-0.478D+00-0.339D-01 0.471D+00 0.810D+00
 Coeff:     -0.388D-05 0.241D-03 0.297D-03 0.422D-03-0.165D-02-0.195D-01
 Coeff:     -0.119D-01 0.499D-01 0.965D-01-0.114D+00-0.833D-01 0.101D+00
 Coeff:      0.214D+00-0.446D-03-0.478D+00-0.339D-01 0.471D+00 0.810D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.56D-06 DE= 1.00D-11 OVMax= 5.42D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.88D-09    CP:  1.00D+00  1.06D+00  7.05D-01  1.05D+00  1.18D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00  1.56D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00  1.26D+00
 E= -2901.17069265385     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 8.79D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2901.17069265389     IErMin=19 ErrMin= 8.79D-09
 ErrMax= 8.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 1.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-05 0.549D-04 0.103D-03 0.723D-04-0.360D-04-0.189D-02
 Coeff-Com: -0.383D-02-0.129D-01 0.111D-01 0.176D-01-0.792D-02-0.413D-01
 Coeff-Com:  0.218D-02 0.171D+00 0.268D-02-0.207D+00-0.366D-01 0.212D+00
 Coeff-Com:  0.896D+00
 Coeff:     -0.444D-05 0.549D-04 0.103D-03 0.723D-04-0.360D-04-0.189D-02
 Coeff:     -0.383D-02-0.129D-01 0.111D-01 0.176D-01-0.792D-02-0.413D-01
 Coeff:      0.218D-02 0.171D+00 0.268D-02-0.207D+00-0.366D-01 0.212D+00
 Coeff:      0.896D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.43D-09 MaxDP=2.40D-07 DE= 2.36D-11 OVMax= 9.03D-07

 Error on total polarization charges =  0.01208
 SCF Done:  E(UBHandHLYP) =  -2901.17069265     A.U. after   19 cycles
            NFock= 19  Conv=0.24D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5011
 <L.S>= 0.000000000000E+00
 KE= 2.896849408452D+03 PE=-1.079305850247D+04 EE= 3.024605813952D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Mon Mar  8 22:10:25 2021, MaxMem=   805306368 cpu:      5556.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 Leave Link  701 at Mon Mar  8 22:10:34 2021, MaxMem=   805306368 cpu:        33.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 22:10:34 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 22:13:00 2021, MaxMem=   805306368 cpu:       584.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.41518906D+00-7.75375713D+00 6.45497235D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000486726   -0.000488011   -0.000866008
      2        6           0.000928026    0.000551535   -0.000268906
      3        1          -0.000328868    0.000182620   -0.000350434
      4        1          -0.000672965   -0.000288529    0.000061129
      5        1          -0.000325255   -0.000353966   -0.000450457
      6        1          -0.000643782   -0.000456659    0.000463377
      7        6           0.001104583    0.000668860   -0.000378362
      8        6           0.000903542   -0.000039625   -0.000693826
      9        1           0.000974553    0.000286049   -0.000121121
     10        1           0.000162406   -0.000469088   -0.000086423
     11        1           0.001518059    0.000220954    0.000120020
     12        1          -0.000169067    0.000597806   -0.000035681
     13       29           0.005178106   -0.000728447    0.003587990
     14       17           0.000979778   -0.001648194    0.000819824
     15        8          -0.034835530   -0.013726147    0.001957739
     16        8          -0.009233474   -0.001906736   -0.004212510
     17        1          -0.001510488    0.001093539    0.000725647
     18        1           0.007676702   -0.000679012   -0.002708944
     19        1           0.033758783    0.016132882   -0.006012987
     20        1           0.000675022   -0.002777386    0.012291652
     21        7          -0.000517066   -0.000316804   -0.000604280
     22        6           0.005085255   -0.003418010   -0.001406607
     23        8          -0.009178084   -0.002814618   -0.002700802
     24        8           0.000555112    0.005989010    0.001517924
     25        1           0.004639012    0.001544012    0.001272641
     26        1          -0.000637631    0.000050324   -0.000045678
     27        1          -0.000924951    0.000452854   -0.000248781
     28        1          -0.002438391    0.001646073   -0.001293397
     29        6           0.000988111    0.005112753   -0.000661819
     30        7           0.001377221    0.001334697    0.000589836
     31        8          -0.003390628   -0.004210669   -0.000045710
     32        8           0.000982137   -0.002479060    0.000209626
     33        1          -0.001455596   -0.000210120    0.000075635
     34        1           0.000265353    0.001247601   -0.001335555
     35        1          -0.001003259   -0.000100486    0.000835248
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034835530 RMS     0.005794548
 Leave Link  716 at Mon Mar  8 22:13:00 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   8 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    6    8
 ITU=  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00589  -0.00403  -0.00106  -0.00035  -0.00030
     Eigenvalues ---    0.00005   0.00023   0.00096   0.00113   0.00174
     Eigenvalues ---    0.00201   0.00233   0.00371   0.00384   0.00414
     Eigenvalues ---    0.00434   0.00538   0.00577   0.00686   0.00929
     Eigenvalues ---    0.01072   0.01361   0.01499   0.01618   0.01720
     Eigenvalues ---    0.01823   0.01863   0.02219   0.02279   0.02790
     Eigenvalues ---    0.03065   0.03289   0.03569   0.03884   0.04178
     Eigenvalues ---    0.04577   0.04903   0.05002   0.05495   0.05724
     Eigenvalues ---    0.05858   0.06181   0.06583   0.07101   0.07434
     Eigenvalues ---    0.08542   0.08654   0.08759   0.09432   0.09992
     Eigenvalues ---    0.11183   0.11465   0.12098   0.12717   0.13323
     Eigenvalues ---    0.14609   0.15166   0.15496   0.16165   0.17014
     Eigenvalues ---    0.17172   0.17340   0.18177   0.21877   0.22672
     Eigenvalues ---    0.24761   0.26223   0.28573   0.28747   0.30999
     Eigenvalues ---    0.31959   0.34221   0.48599   0.52451   0.53494
     Eigenvalues ---    0.54655   0.72167   0.73457   0.80247   0.81667
     Eigenvalues ---    0.83615   0.86733   0.88418   0.90522   0.93589
     Eigenvalues ---    0.94523   0.95584   0.96728   0.99879   1.01901
     Eigenvalues ---    1.11837   1.14867   1.16386   1.24768   1.28395
     Eigenvalues ---    1.31874   1.62979   1.88738   1.98295
 Eigenvalue     1 is  -5.89D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z15       Z19       Y15       X18
   1                    0.32044   0.27224   0.25836   0.25056   0.24333
                          Y19       Y20       X16       Z20       Z18
   1                    0.21334   0.19094   0.18864   0.18378  -0.17950
 Eigenvalue     2 is  -4.03D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z20       Z23       Z15       X18
   1                    0.54970  -0.34331   0.32534  -0.28121   0.26194
                          X16       Y16       Z22       Y20       Z24
   1                    0.21410   0.16523   0.16220  -0.16213   0.14740
 Eigenvalue     3 is  -1.06D-03 should be greater than     0.000000 Eigenvector:
                          Z23       Y18       X25       X24       Y28
   1                    0.32262  -0.29964   0.28508   0.27663   0.18449
                          Y23       Y34       Z22       Z16       Z3
   1                    0.16794  -0.16530   0.16498  -0.16361  -0.15635
 Eigenvalue     4 is  -3.54D-04 should be greater than     0.000000 Eigenvector:
                          Y18       Z11       Y3        X11       Z10
   1                    0.23157  -0.22694  -0.21691   0.20981  -0.20628
                          X12       X26       X10       X27       Y4
   1                    0.18721  -0.17554   0.17426  -0.17106  -0.16275
 Eigenvalue     5 is  -2.98D-04 should be greater than     0.000000 Eigenvector:
                          X17       X18       X16       Y18       Z17
   1                    0.47930   0.33599   0.28835  -0.27672   0.25537
                          Z3        Z15       X5        Z5        Y23
   1                    0.16734  -0.14765  -0.13610   0.13174   0.12955
 RFO step:  Lambda=-1.66647376D-02 EMin=-5.89324849D-03
 Quartic linear search produced a step of  0.00061.
 Maximum step size (   0.424) exceeded in Quadratic search.
    -- Step size scaled by   0.328
 TrRot= -0.004155  0.000443 -0.001207 -0.574992 -0.001818  0.574677
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.85488  -0.00049   0.00000   0.00710   0.00262  -7.85226
    Y1       -3.04579  -0.00049  -0.00001  -0.01192  -0.00942  -3.05521
    Z1       -0.42339  -0.00087  -0.00001   0.00839  -0.00177  -0.42516
    X2       -5.25946   0.00093   0.00000   0.01562   0.00933  -5.25013
    Y2       -3.00840   0.00055   0.00000  -0.01748  -0.01463  -3.02303
    Z2        0.77084  -0.00027  -0.00001  -0.00146  -0.00769   0.76315
    X3       -9.14024  -0.00033   0.00000   0.01426   0.00838  -9.13186
    Y3       -1.92911   0.00018   0.00000  -0.01200  -0.00796  -1.93707
    Z3        0.71274  -0.00035  -0.00001   0.01751   0.00429   0.71703
    X4       -8.60168  -0.00067  -0.00001   0.00092  -0.00412  -8.60581
    Y4       -4.95156  -0.00029  -0.00001  -0.00973  -0.00702  -4.95857
    Z4       -0.44885   0.00006   0.00000   0.00544  -0.00399  -0.45284
    X5       -7.82594  -0.00033  -0.00001  -0.00176  -0.00310  -7.82904
    Y5       -2.30715  -0.00035  -0.00001  -0.00459  -0.00398  -2.31113
    Z5       -2.33275  -0.00045  -0.00001   0.01074  -0.00013  -2.33288
    X6       -5.34759  -0.00064  -0.00001   0.02814   0.01871  -5.32888
    Y6       -3.75985  -0.00046  -0.00001  -0.04375  -0.03901  -3.79886
    Z6        2.67702   0.00046  -0.00001  -0.01089  -0.01647   2.66055
    X7        6.06868   0.00110   0.00001   0.01110   0.00950   6.07818
    Y7        5.78705   0.00067   0.00001  -0.02403  -0.02597   5.76109
    Z7       -0.45503  -0.00038  -0.00001  -0.02247  -0.02010  -0.47513
    X8        4.42632   0.00090   0.00000  -0.00586  -0.00978   4.41654
    Y8        3.70570  -0.00004   0.00001  -0.01534  -0.01568   3.69002
    Z8        0.64179  -0.00069  -0.00001  -0.02894  -0.02706   0.61473
    X9        6.44927   0.00097   0.00001   0.01549   0.01681   6.46608
    Y9        5.45941   0.00029   0.00001  -0.01786  -0.02188   5.43753
    Z9       -2.44156  -0.00012  -0.00001  -0.02247  -0.01920  -2.46075
   X10        7.83958   0.00016   0.00001   0.00954   0.00638   7.84596
   Y10        5.86840  -0.00047  -0.00001  -0.04804  -0.04954   5.81886
   Z10        0.56505  -0.00009   0.00000  -0.01614  -0.01113   0.55392
   X11        5.17997   0.00152   0.00002   0.03030   0.02895   5.20892
   Y11        7.62508   0.00022   0.00001  -0.01543  -0.01687   7.60821
   Z11       -0.24057   0.00012   0.00000  -0.01524  -0.01602  -0.25659
   X12        3.97180  -0.00017   0.00000  -0.00426  -0.01099   3.96081
   Y12        4.19449   0.00060   0.00001  -0.00880  -0.00707   4.18742
   Z12        2.58679  -0.00004  -0.00001  -0.03059  -0.02989   2.55689
   X13        2.79340   0.00518   0.00003  -0.00344  -0.00819   2.78520
   Y13       -1.68472  -0.00073   0.00000   0.00191   0.00153  -1.68318
   Z13        0.04868   0.00359   0.00002   0.01190   0.01663   0.06531
   X14        4.94663   0.00098   0.00004  -0.03276  -0.04015   4.90647
   Y14       -5.13994  -0.00165  -0.00001  -0.01463  -0.01468  -5.15462
   Z14        1.05135   0.00082   0.00000   0.03056   0.04194   1.09328
   X15        1.39903  -0.03484   0.00002  -0.00701  -0.01777   1.38126
   Y15       -0.67535  -0.01373   0.00001   0.07733   0.08151  -0.59384
   Z15        4.05480   0.00196   0.00005   0.16589   0.16744   4.22223
   X16        3.49704  -0.00923  -0.00004   0.02343   0.02465   3.52169
   Y16       -1.80131  -0.00191  -0.00003   0.01308   0.00850  -1.79281
   Z16       -3.91505  -0.00421   0.00000  -0.00971  -0.00377  -3.91882
   X17        4.34045  -0.00151  -0.00001   0.00833   0.01014   4.35059
   Y17       -3.26294   0.00109  -0.00002   0.01446   0.00899  -3.25395
   Z17       -4.56602   0.00073   0.00001  -0.02404  -0.01539  -4.58140
   X18        1.87823   0.00768  -0.00002   0.06290   0.06559   1.94381
   Y18       -1.71551  -0.00068  -0.00004   0.09389   0.08891  -1.62660
   Z18       -4.73537  -0.00271  -0.00006  -0.09922  -0.09591  -4.83129
   X19       -0.11946   0.03376  -0.00001   0.07458   0.06263  -0.05684
   Y19       -1.56557   0.01613   0.00006   0.01386   0.01910  -1.54647
   Z19        4.70947  -0.00601   0.00018   0.07431   0.07474   4.78420
   X20        0.84775   0.00068   0.00000  -0.01138  -0.02117   0.82658
   Y20        1.01331  -0.00278  -0.00003   0.10178   0.10581   1.11912
   Z20        3.70348   0.01229   0.00002   0.22131   0.22030   3.92378
   X21       -4.30173  -0.00052  -0.00001  -0.00128  -0.00713  -4.30886
   Y21       -0.37121  -0.00032   0.00000  -0.01400  -0.01119  -0.38240
   Z21        1.00502  -0.00060   0.00000   0.02426   0.01687   1.02189
   X22       -3.16762   0.00509   0.00001   0.00916   0.00446  -3.16315
   Y22       -4.50230  -0.00342   0.00000   0.01396   0.01484  -4.48746
   Z22       -0.52581  -0.00141   0.00000  -0.04620  -0.04779  -0.57360
   X23       -1.00977  -0.00918   0.00001  -0.02237  -0.02681  -1.03657
   Y23       -3.76341  -0.00281  -0.00001   0.04475   0.04494  -3.71848
   Z23       -0.45741  -0.00270   0.00004  -0.11779  -0.11686  -0.57426
   X24       -3.74285   0.00056   0.00000   0.01814   0.01437  -3.72848
   Y24       -6.66261   0.00599   0.00003   0.01810   0.01813  -6.64447
   Z24       -1.57974   0.00152  -0.00005  -0.04865  -0.04902  -1.62876
   X25       -5.52277   0.00464  -0.00001   0.02858   0.02470  -5.49807
   Y25       -7.02577   0.00154   0.00005   0.00526   0.00586  -7.01991
   Z25       -1.62623   0.00127  -0.00010  -0.01401  -0.01676  -1.64299
   X26       -5.18367  -0.00064  -0.00001  -0.00943  -0.01715  -5.20082
   Y26        0.58754   0.00005  -0.00001  -0.03492  -0.03044   0.55710
   Z26        2.41066  -0.00005   0.00001   0.03376   0.02409   2.43476
   X27       -4.52526  -0.00092  -0.00002  -0.00625  -0.00933  -4.53459
   Y27        0.62775   0.00045   0.00001   0.00171   0.00300   0.63075
   Z27       -0.61792  -0.00025   0.00001   0.03370   0.02497  -0.59296
   X28       -2.41622  -0.00244  -0.00001  -0.00223  -0.00863  -2.42484
   Y28       -0.40129   0.00165   0.00000   0.00066   0.00323  -0.39806
   Z28        1.35846  -0.00129  -0.00001   0.02601   0.02150   1.37996
   X29        1.87455   0.00099   0.00000  -0.01224  -0.01430   1.86025
   Y29        3.49103   0.00511  -0.00001  -0.01717  -0.01797   3.47306
   Z29       -0.64400  -0.00066   0.00000  -0.01547  -0.01727  -0.66126
   X30        5.57544   0.00138   0.00001  -0.01223  -0.01698   5.55845
   Y30        1.18758   0.00133   0.00001  -0.01872  -0.01939   1.16819
   Z30        0.65615   0.00059  -0.00001  -0.01957  -0.01345   0.64270
   X31        0.80304  -0.00339   0.00000  -0.02121  -0.02368   0.77936
   Y31        1.45708  -0.00421  -0.00001  -0.01716  -0.01777   1.43930
   Z31       -0.81414  -0.00005   0.00002   0.00927   0.00785  -0.80629
   X32        0.73203   0.00098  -0.00001  -0.01421  -0.01438   0.71765
   Y32        5.48900  -0.00248  -0.00001  -0.02140  -0.02267   5.46633
   Z32       -1.46576   0.00021   0.00000  -0.01852  -0.02404  -1.48980
   X33        1.73867  -0.00146  -0.00002  -0.02322  -0.02316   1.71551
   Y33        6.98871  -0.00021  -0.00001  -0.01547  -0.01690   6.97180
   Z33       -1.32048   0.00008   0.00000  -0.01759  -0.02307  -1.34355
   X34        6.50238   0.00027   0.00002   0.00725  -0.00006   6.50231
   Y34        0.87705   0.00125   0.00002  -0.00140  -0.00075   0.87630
   Z34        2.29178  -0.00134  -0.00001  -0.02770  -0.01985   2.27193
   X35        6.85734  -0.00100   0.00000  -0.02770  -0.03035   6.82699
   Y35        1.02294  -0.00010   0.00001  -0.03110  -0.03357   0.98937
   Z35       -0.74933   0.00084  -0.00001  -0.03221  -0.02399  -0.77332
         Item               Value     Threshold  Converged?
 Maximum Force            0.034836     0.000450     NO 
 RMS     Force            0.005795     0.000300     NO 
 Maximum Displacement     0.220295     0.001800     NO 
 RMS     Displacement     0.041102     0.001200     NO 
 Predicted change in Energy=-5.573648D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 22:13:00 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.155237   -1.616749   -0.224987
      2          6           0       -2.778250   -1.599720    0.403842
      3          1           0       -4.832372   -1.025053    0.379438
      4          1           0       -4.553997   -2.623963   -0.239634
      5          1           0       -4.142949   -1.223000   -1.234508
      6          1           0       -2.819921   -2.010272    1.407902
      7          6           0        3.216437    3.048636   -0.251429
      8          6           0        2.337130    1.952676    0.325302
      9          1           0        3.421704    2.877420   -1.302174
     10          1           0        4.151906    3.079207    0.293123
     11          1           0        2.756444    4.026090   -0.135784
     12          1           0        2.095969    2.215886    1.353050
     13         29           0        1.473866   -0.890702    0.034559
     14         17           0        2.596393   -2.727707    0.578541
     15          8           0        0.730931   -0.314246    2.234309
     16          8           0        1.863598   -0.948716   -2.073750
     17          1           0        2.302232   -1.721918   -2.424374
     18          1           0        1.028622   -0.860759   -2.556606
     19          1           0       -0.030077   -0.818357    2.531692
     20          1           0        0.437407    0.592214    2.076374
     21          7           0       -2.280152   -0.202357    0.540763
     22          6           0       -1.673868   -2.374663   -0.303535
     23          8           0       -0.548531   -1.967733   -0.303886
     24          8           0       -1.973027   -3.516105   -0.861905
     25          1           0       -2.909455   -3.714777   -0.869434
     26          1           0       -2.752153    0.294803    1.288418
     27          1           0       -2.399602    0.333780   -0.313779
     28          1           0       -1.283171   -0.210645    0.730244
     29          6           0        0.984402    1.837864   -0.349925
     30          7           0        2.941407    0.618178    0.340104
     31          8           0        0.412421    0.761646   -0.426670
     32          8           0        0.379767    2.892658   -0.788367
     33          1           0        0.907808    3.689320   -0.710977
     34          1           0        3.440875    0.463720    1.202254
     35          1           0        3.612686    0.523552   -0.409222
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513873   0.000000
     3  H    1.083488   2.133133   0.000000
     4  H    1.083376   2.148584   1.737025   0.000000
     5  H    1.083662   2.165297   1.766157   1.766758   0.000000
     6  H    2.145753   1.085553   2.465432   2.469415   3.058191
     7  C    8.723995   7.613991   9.043023   9.620715   8.565855
     8  C    7.429297   6.228387   7.763477   8.291708   7.383045
     9  H    8.875129   7.835477   9.283689   9.747102   8.604765
    10  H    9.556624   8.362516   9.877735  10.421263   9.468223
    11  H    8.923056   7.910358   9.130697   9.883144   8.738521
    12  H    7.500457   6.262416   7.710610   8.377519   7.579279
    13  Cu   5.681664   4.326611   6.317090   6.278097   5.767977
    14  Cl   6.889441   5.494512   7.623990   7.197795   7.139329
    15  O    5.623103   4.161418   5.907295   6.275799   6.050886
    16  O    6.331712   5.301795   7.131619   6.881567   6.071093
    17  H    6.822556   5.815929   7.697373   7.252217   6.573055
    18  H    5.734140   4.878790   6.557332   6.296259   5.350168
    19  H    5.025301   3.562405   5.266589   5.604134   5.591396
    20  H    5.591794   4.235845   5.767644   6.373523   5.936042
    21  N    2.470389   1.489790   2.686388   3.412267   2.768268
    22  C    2.595726   1.523345   3.502006   2.891605   2.879131
    23  O    3.624602   2.368113   4.439242   4.059375   3.786888
    24  O    2.962306   2.433728   3.990254   2.800812   3.178950
    25  H    2.523690   2.472229   3.534389   2.071484   2.804236
    26  H    2.813018   2.091022   2.625943   3.755101   3.256254
    27  H    2.625777   2.096850   2.871472   3.659940   2.512084
    28  H    3.337418   2.066719   3.658299   4.178884   3.614338
    29  C    6.194018   5.151961   6.524043   7.112942   6.036647
    30  N    7.461675   6.134950   7.945653   8.187104   7.487152
    31  O    5.153731   4.055389   5.599104   6.013538   5.034165
    32  O    6.420156   5.619243   6.624094   7.421337   6.131283
    33  H    7.350169   6.542461   7.507596   8.361281   7.065063
    34  H    8.004142   6.600967   8.446307   8.690847   8.142311
    35  H    8.059495   6.783319   8.622016   8.753874   7.992584
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.048823   0.000000
     8  C    6.593342   1.518857   0.000000
     9  H    8.378062   1.084211   2.163360   0.000000
    10  H    8.703556   1.082854   2.136239   1.766036   0.000000
    11  H    8.361607   1.086455   2.165056   1.767054   1.740075
    12  H    6.483007   2.126799   1.087982   3.040627   2.468936
    13  Cu   4.645009   4.317027   2.985725   4.447434   4.795720
    14  Cl   5.526211   5.868513   4.694394   5.969562   6.018417
    15  O    4.020945   4.864731   3.370923   5.471170   5.194882
    16  O    5.931624   4.596721   3.794438   4.202658   5.202173
    17  H    6.403588   5.321244   4.589616   4.864818   5.818667
    18  H    5.643579   5.038229   4.234739   4.612421   5.779204
    19  H    3.235242   5.765349   4.260335   6.346029   6.139314
    20  H    4.222555   4.379005   2.919942   5.053987   4.812756
    21  N    2.076496   6.434984   5.099989   6.737403   7.225051
    22  C    2.091707   7.302737   5.933752   7.385560   8.002521
    23  O    2.844511   6.272295   4.908414   6.343094   6.922581
    24  O    2.852505   8.390413   7.063603   8.376999   9.074526
    25  H    2.845982   9.146160   7.814991   9.150295   9.867754
    26  H    2.309164   6.751206   5.438469   7.176181   7.510629
    27  H    2.938611   6.238126   5.046373   6.429201   7.129372
    28  H    2.461600   5.642080   4.236806   5.983537   6.368223
    29  C    5.689550   2.541190   1.516241   2.815651   3.462300
    30  N    6.421982   2.516481   1.465010   2.834066   2.743023
    31  O    4.636509   3.622642   2.385062   3.781374   4.457907
    32  O    6.253025   2.891251   2.440307   3.085063   3.928543
    33  H    7.132388   2.439554   2.476442   2.707096   3.450307
    34  H    6.735021   2.974114   2.050436   3.478286   2.858820
    35  H    7.148470   2.560851   2.051575   2.524783   2.704703
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.435096   0.000000
    13  Cu   5.084178   3.431664   0.000000
    14  Cl   6.793353   5.028857   2.220490   0.000000
    15  O    5.344020   3.006911   2.392311   3.470779   0.000000
    16  O    5.413093   4.670295   2.144814   3.276653   4.499429
    17  H    6.203511   5.460565   2.724603   3.180510   5.114084
    18  H    5.720756   5.088260   2.629311   3.971467   4.831166
    19  H    6.192640   3.887917   2.915948   3.789296   0.960051
    20  H    4.697135   2.431118   2.728057   4.233981   0.965799
    21  N    6.610959   5.065387   3.850028   5.491768   3.456478
    22  C    7.786234   6.166772   3.496380   4.374681   4.058205
    23  O    6.846680   5.219337   2.316167   3.353623   3.288385
    24  O    8.931956   7.370106   4.424642   4.855518   5.210550
    25  H    9.620898   8.072575   5.292079   5.778001   5.869348
    26  H    6.804079   5.215268   4.564736   6.184371   3.660263
    27  H    6.344260   5.150805   4.077308   5.926964   4.088144
    28  H    5.917636   4.206486   2.923646   4.627054   2.515860
    29  C    2.823884   2.068478   2.798656   4.930011   3.372549
    30  N    3.445946   2.072075   2.126912   3.372067   3.056736
    31  O    4.029349   2.848955   2.017337   4.237425   2.887871
    32  O    2.712771   2.826488   4.023440   6.194383   4.420873
    33  H    1.965125   2.800524   4.674702   6.759616   4.973382
    34  H    3.866428   2.213955   2.658402   3.359670   3.002360
    35  H    3.616032   2.875765   2.602231   3.546719   3.999333
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.955603   0.000000
    18  H    0.968541   1.543101   0.000000
    19  H    4.981275   5.551457   5.197444   0.000000
    20  H    4.651023   5.393469   4.891336   1.554209   0.000000
    21  N    4.956148   5.665629   4.579867   3.066935   3.220958
    22  C    4.204837   4.553394   3.830363   3.628037   4.350150
    23  O    3.160567   3.561424   2.964380   3.103283   3.631946
    24  O    4.772814   4.892673   4.351180   4.750726   5.596602
    25  H    5.646549   5.792323   5.147855   5.314859   6.199148
    26  H    5.844286   6.587776   5.514870   3.192891   3.298882
    27  H    4.787188   5.548670   4.267308   3.877985   3.718633
    28  H    4.278936   5.009059   4.070678   2.277009   2.327453
    29  C    3.392578   4.325744   3.486254   4.048258   2.781686
    30  N    3.073031   3.677898   3.773186   3.961870   3.047184
    31  O    2.782827   3.705442   2.747460   3.382916   2.508896
    32  O    4.313945   5.259915   4.199503   4.996238   3.674521
    33  H    4.927683   5.844796   4.911636   5.631490   4.193169
    34  H    3.900639   4.384741   4.658567   3.931748   3.130722
    35  H    2.827991   3.289417   3.633864   4.870258   4.033026
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.408181   0.000000
    23  O    2.613139   1.196652   0.000000
    24  O    3.611472   1.305436   2.176701   0.000000
    25  H    3.836897   1.908618   2.990981   0.957301   0.000000
    26  H    1.014367   3.289842   3.537011   4.444541   4.556073
    27  H    1.015851   2.804007   2.953561   3.912036   4.118194
    28  H    1.014861   2.429880   2.167136   3.733216   4.181233
    29  C    3.951347   4.981359   4.102996   6.137874   6.801753
    30  N    5.289445   5.538243   4.391051   6.533665   7.380384
    31  O    3.019136   3.768846   2.896207   4.917209   5.591893
    32  O    4.291954   5.674253   4.971907   6.827392   7.381311
    33  H    5.184119   6.603253   5.855672   7.761452   8.331702
    34  H    5.797533   6.040234   4.908746   7.029232   7.878987
    35  H    6.012899   6.029798   4.851115   6.908251   7.791890
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.640989   0.000000
    28  H    1.650740   1.622591   0.000000
    29  C    4.362001   3.703385   3.241149   0.000000
    30  N    5.781047   5.388397   4.322756   2.406998   0.000000
    31  O    3.629600   2.846627   2.271307   1.221187   2.646563
    32  O    4.568458   3.807621   3.834323   1.292442   3.606759
    33  H    5.377326   4.728253   4.699706   1.887886   3.830432
    34  H    6.195931   6.035430   4.795225   3.214310   1.008280
    35  H    6.591318   6.016038   5.080044   2.939184   1.010474
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161736   0.000000
    33  H    2.982870   0.958899   0.000000
    34  H    3.451621   4.385510   4.525635   0.000000
    35  H    3.209157   4.025938   4.174866   1.621713   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.16D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.465039   -1.780673   -0.094016
      2          6           0        3.322620   -0.976716    0.489372
      3          1           0        4.674674   -2.625467    0.551213
      4          1           0        5.369896   -1.185884   -0.128141
      5          1           0        4.237364   -2.141611   -1.090114
      6          1           0        3.584044   -0.619123    1.480437
      7          6           0       -4.248632   -1.373103   -0.211971
      8          6           0       -2.904333   -0.954319    0.357594
      9          1           0       -4.309605   -1.163075   -1.273896
     10          1           0       -5.036636   -0.837146    0.302200
     11          1           0       -4.434160   -2.431223   -0.049655
     12          1           0       -2.866594   -1.261231    1.400707
     13         29           0       -0.562692    0.863891    0.003492
     14         17           0       -0.431638    3.034979    0.450458
     15          8           0       -0.303778    0.066291    2.244017
     16          8           0       -0.830839    1.039022   -2.117275
     17          1           0       -0.743122    1.907122   -2.507001
     18          1           0       -0.193675    0.466501   -2.569285
     19          1           0        0.606214    0.055991    2.549805
     20          1           0       -0.582552   -0.850744    2.125266
     21          7           0        2.111419   -1.828204    0.655006
     22          6           0        2.869250    0.258235   -0.278696
     23          8           0        1.714279    0.570375   -0.302907
     24          8           0        3.774170    0.995245   -0.863589
     25          1           0        4.654977    0.620653   -0.846723
     26          1           0        2.206181   -2.471562    1.433498
     27          1           0        1.908558   -2.374112   -0.177331
     28          1           0        1.298333   -1.241316    0.811202
     29          6           0       -1.725248   -1.666476   -0.276108
     30          7           0       -2.633042    0.484542    0.309274
     31          8           0       -0.638434   -1.117349   -0.368798
     32          8           0       -1.832120   -2.895946   -0.660023
     33          1           0       -2.722467   -3.241517   -0.574295
     34          1           0       -2.960506    0.936371    1.149063
     35          1           0       -3.122045    0.912730   -0.464411
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4986493      0.2800745      0.2148332
 Leave Link  202 at Mon Mar  8 22:13:01 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.9865518919 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2589
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       7.22%
 GePol: Cavity surface area                          =    343.100 Ang**2
 GePol: Cavity volume                                =    363.925 Ang**3
 Leave Link  301 at Mon Mar  8 22:13:02 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.10D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 22:13:03 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 22:13:03 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000644    0.000046   -0.000330 Ang=  -0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.75742790642    
 Leave Link  401 at Mon Mar  8 22:13:15 2021, MaxMem=   805306368 cpu:        45.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20108763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2583.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   1919    954.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2548.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.92D-10 for   1673   1657.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    556.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.39D-15 for   2148    481.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2548.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.55D-16 for   2589   1319.
 E= -2901.16993299016    
 DIIS: error= 1.15D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.16993299016     IErMin= 1 ErrMin= 1.15D-03
 ErrMax= 1.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.34D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=     0.423 Goal=   None    Shift=    0.000
 GapD=    0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.72D-04 MaxDP=8.15D-02              OVMax= 1.03D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.60D-04    CP:  9.90D-01
 E= -2901.17371378737     Delta-E=       -0.003780797211 Rises=F Damp=F
 DIIS: error= 2.64D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17371378737     IErMin= 2 ErrMin= 2.64D-04
 ErrMax= 2.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-04 BMatP= 1.34D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03
 Coeff-Com: -0.503D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.501D-01 0.105D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.70D-05 MaxDP=5.29D-03 DE=-3.78D-03 OVMax= 4.04D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.78D-05    CP:  9.89D-01  1.06D+00
 E= -2901.17383952681     Delta-E=       -0.000125739432 Rises=F Damp=F
 DIIS: error= 4.56D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17383952681     IErMin= 2 ErrMin= 2.64D-04
 ErrMax= 4.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 5.02D-04
 IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01
 Coeff-Com: -0.567D-01 0.578D+00 0.479D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.181D-01 0.184D+00 0.834D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.75D-05 MaxDP=4.15D-03 DE=-1.26D-04 OVMax= 3.00D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.35D-05    CP:  9.90D-01  1.07D+00  7.81D-01
 E= -2901.17384640678     Delta-E=       -0.000006879972 Rises=F Damp=F
 DIIS: error= 5.62D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17384640678     IErMin= 2 ErrMin= 2.64D-04
 ErrMax= 5.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-04 BMatP= 5.02D-04
 IDIUse=3 WtCom= 2.97D-01 WtEn= 7.03D-01
 Coeff-Com: -0.171D-01 0.594D-01 0.533D+00 0.425D+00
 Coeff-En:   0.000D+00 0.000D+00 0.471D+00 0.529D+00
 Coeff:     -0.507D-02 0.176D-01 0.489D+00 0.498D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.97D-05 MaxDP=2.17D-03 DE=-6.88D-06 OVMax= 2.12D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.98D-06    CP:  9.90D-01  1.07D+00  9.33D-01  6.32D-01
 E= -2901.17390481829     Delta-E=       -0.000058411511 Rises=F Damp=F
 DIIS: error= 2.25D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17390481829     IErMin= 5 ErrMin= 2.25D-04
 ErrMax= 2.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 5.02D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03
 Coeff-Com: -0.286D-03-0.508D-01 0.175D+00 0.274D+00 0.602D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.285D-03-0.507D-01 0.174D+00 0.274D+00 0.603D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.48D-06 MaxDP=4.58D-04 DE=-5.84D-05 OVMax= 1.25D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.19D-06    CP:  9.90D-01  1.07D+00  9.53D-01  7.27D-01  9.66D-01
 E= -2901.17391231507     Delta-E=       -0.000007496782 Rises=F Damp=F
 DIIS: error= 2.12D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17391231507     IErMin= 6 ErrMin= 2.12D-04
 ErrMax= 2.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-06 BMatP= 3.32D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
 Coeff-Com:  0.277D-02-0.256D-01-0.362D-01 0.143D-01 0.208D+00 0.836D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.277D-02-0.256D-01-0.361D-01 0.143D-01 0.208D+00 0.837D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.12D-06 MaxDP=4.06D-04 DE=-7.50D-06 OVMax= 1.22D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.61D-06    CP:  9.90D-01  1.07D+00  9.66D-01  7.72D-01  1.11D+00
                    CP:  1.54D+00
 E= -2901.17391893750     Delta-E=       -0.000006622427 Rises=F Damp=F
 DIIS: error= 2.02D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17391893750     IErMin= 7 ErrMin= 2.02D-04
 ErrMax= 2.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 4.38D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03
 Coeff-Com: -0.500D-04 0.220D-01-0.686D-01-0.108D+00-0.225D+00-0.682D-01
 Coeff-Com:  0.145D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.499D-04 0.219D-01-0.684D-01-0.107D+00-0.224D+00-0.681D-01
 Coeff:      0.145D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.73D-06 MaxDP=7.10D-04 DE=-6.62D-06 OVMax= 2.21D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.24D-06    CP:  9.90D-01  1.07D+00  9.78D-01  8.26D-01  1.38D+00
                    CP:  2.53D+00  2.34D+00
 E= -2901.17392962591     Delta-E=       -0.000010688411 Rises=F Damp=F
 DIIS: error= 1.83D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17392962591     IErMin= 8 ErrMin= 1.83D-04
 ErrMax= 1.83D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 3.50D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03
 Coeff-Com: -0.505D-02 0.614D-01 0.262D-01-0.851D-01-0.494D+00-0.164D+01
 Coeff-Com:  0.100D+01 0.213D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.504D-02 0.613D-01 0.261D-01-0.850D-01-0.494D+00-0.164D+01
 Coeff:      0.100D+01 0.213D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=1.99D-03 DE=-1.07D-05 OVMax= 6.24D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  9.90D-01  1.07D+00  1.01D+00  9.67D-01  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17395444941     Delta-E=       -0.000024823504 Rises=F Damp=F
 DIIS: error= 1.30D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17395444941     IErMin= 9 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 3.01D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
 Coeff-Com: -0.310D-02 0.137D-01 0.934D-01 0.732D-01-0.375D-01-0.968D+00
 Coeff-Com: -0.104D+01 0.132D+01 0.154D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.309D-02 0.136D-01 0.933D-01 0.731D-01-0.375D-01-0.967D+00
 Coeff:     -0.103D+01 0.132D+01 0.154D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.53D-05 MaxDP=2.63D-03 DE=-2.48D-05 OVMax= 8.54D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.57D-06    CP:  9.90D-01  1.07D+00  1.04D+00  1.15D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00
 E= -2901.17397530123     Delta-E=       -0.000020851816 Rises=F Damp=F
 DIIS: error= 5.90D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17397530123     IErMin=10 ErrMin= 5.90D-05
 ErrMax= 5.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 1.80D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-02-0.278D-01 0.345D-01 0.875D-01 0.275D+00 0.430D+00
 Coeff-Com: -0.106D+01-0.587D+00 0.777D+00 0.107D+01
 Coeff:      0.117D-02-0.278D-01 0.345D-01 0.875D-01 0.275D+00 0.430D+00
 Coeff:     -0.106D+01-0.587D+00 0.777D+00 0.107D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=1.54D-03 DE=-2.09D-05 OVMax= 5.21D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.83D-06    CP:  9.90D-01  1.07D+00  1.06D+00  1.26D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
 E= -2901.17398092558     Delta-E=       -0.000005624355 Rises=F Damp=F
 DIIS: error= 2.35D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17398092558     IErMin=11 ErrMin= 2.35D-05
 ErrMax= 2.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 6.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03 0.103D-02-0.124D-01-0.187D-01-0.108D-01 0.139D-01
 Coeff-Com:  0.230D+00-0.738D-01-0.239D+00-0.169D+00 0.128D+01
 Coeff:      0.174D-03 0.103D-02-0.124D-01-0.187D-01-0.108D-01 0.139D-01
 Coeff:      0.230D+00-0.738D-01-0.239D+00-0.169D+00 0.128D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.88D-06 MaxDP=4.10D-04 DE=-5.62D-06 OVMax= 1.43D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.98D-07    CP:  9.90D-01  1.08D+00  1.07D+00  1.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.40D+00
 E= -2901.17398166181     Delta-E=       -0.000000736224 Rises=F Damp=F
 DIIS: error= 2.39D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17398166181     IErMin=11 ErrMin= 2.35D-05
 ErrMax= 2.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-03 0.621D-02-0.881D-02-0.230D-01-0.533D-01-0.118D+00
 Coeff-Com:  0.262D+00 0.137D+00-0.221D+00-0.312D+00 0.370D+00 0.961D+00
 Coeff:     -0.229D-03 0.621D-02-0.881D-02-0.230D-01-0.533D-01-0.118D+00
 Coeff:      0.262D+00 0.137D+00-0.221D+00-0.312D+00 0.370D+00 0.961D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.36D-06 MaxDP=2.55D-04 DE=-7.36D-07 OVMax= 8.63D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.36D-07    CP:  9.90D-01  1.08D+00  1.07D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.64D+00  1.46D+00
 E= -2901.17398198168     Delta-E=       -0.000000319873 Rises=F Damp=F
 DIIS: error= 2.29D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17398198168     IErMin=13 ErrMin= 2.29D-05
 ErrMax= 2.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 1.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-05-0.353D-04 0.401D-03 0.115D-02 0.263D-02-0.700D-03
 Coeff-Com: -0.215D-01 0.108D-01 0.958D-02 0.545D-02-0.160D+00 0.186D+00
 Coeff-Com:  0.966D+00
 Coeff:     -0.156D-05-0.353D-04 0.401D-03 0.115D-02 0.263D-02-0.700D-03
 Coeff:     -0.215D-01 0.108D-01 0.958D-02 0.545D-02-0.160D+00 0.186D+00
 Coeff:      0.966D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.08D-07 MaxDP=8.79D-05 DE=-3.20D-07 OVMax= 2.57D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  9.90D-01  1.08D+00  1.07D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.71D+00  1.76D+00  1.65D+00
 E= -2901.17398212112     Delta-E=       -0.000000139439 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17398212112     IErMin=14 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 6.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-03-0.401D-02 0.325D-02 0.131D-01 0.313D-01 0.922D-01
 Coeff-Com: -0.127D+00-0.108D+00 0.110D+00 0.202D+00-0.302D+00-0.903D+00
 Coeff-Com:  0.902D-01 0.190D+01
 Coeff:      0.205D-03-0.401D-02 0.325D-02 0.131D-01 0.313D-01 0.922D-01
 Coeff:     -0.127D+00-0.108D+00 0.110D+00 0.202D+00-0.302D+00-0.903D+00
 Coeff:      0.902D-01 0.190D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=1.55D-04 DE=-1.39D-07 OVMax= 5.19D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.67D-07    CP:  9.90D-01  1.08D+00  1.08D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.80D+00  2.47D+00  3.00D+00  2.81D+00
 E= -2901.17398239235     Delta-E=       -0.000000271232 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.17398239235     IErMin=15 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 5.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-04 0.127D-03-0.266D-02-0.275D-02-0.658D-02 0.179D-01
 Coeff-Com:  0.625D-01-0.383D-01-0.284D-01 0.263D-01 0.891D-01-0.728D+00
 Coeff-Com: -0.115D+01 0.126D+01 0.150D+01
 Coeff:      0.315D-04 0.127D-03-0.266D-02-0.275D-02-0.658D-02 0.179D-01
 Coeff:      0.625D-01-0.383D-01-0.284D-01 0.263D-01 0.891D-01-0.728D+00
 Coeff:     -0.115D+01 0.126D+01 0.150D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=2.09D-04 DE=-2.71D-07 OVMax= 7.53D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  9.90D-01  1.08D+00  1.08D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17398264053     Delta-E=       -0.000000248179 Rises=F Damp=F
 DIIS: error= 6.50D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.17398264053     IErMin=16 ErrMin= 6.50D-06
 ErrMax= 6.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 3.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.799D-04 0.218D-02-0.341D-02-0.839D-02-0.192D-01-0.335D-01
 Coeff-Com:  0.985D-01 0.312D-01-0.919D-01-0.103D+00 0.318D+00 0.302D+00
 Coeff-Com: -0.569D+00-0.758D+00 0.594D+00 0.124D+01
 Coeff:     -0.799D-04 0.218D-02-0.341D-02-0.839D-02-0.192D-01-0.335D-01
 Coeff:      0.985D-01 0.312D-01-0.919D-01-0.103D+00 0.318D+00 0.302D+00
 Coeff:     -0.569D+00-0.758D+00 0.594D+00 0.124D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.24D-04 DE=-2.48D-07 OVMax= 4.95D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.52D-07    CP:  9.90D-01  1.08D+00  1.08D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00
 E= -2901.17398271058     Delta-E=       -0.000000070049 Rises=F Damp=F
 DIIS: error= 3.16D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.17398271058     IErMin=17 ErrMin= 3.16D-06
 ErrMax= 3.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-04 0.796D-03-0.104D-02-0.214D-02-0.917D-02-0.927D-02
 Coeff-Com:  0.222D-01 0.181D-01-0.305D-01-0.398D-01 0.981D-01 0.222D+00
 Coeff-Com:  0.564D-01-0.428D+00-0.138D+00 0.247D+00 0.994D+00
 Coeff:     -0.306D-04 0.796D-03-0.104D-02-0.214D-02-0.917D-02-0.927D-02
 Coeff:      0.222D-01 0.181D-01-0.305D-01-0.398D-01 0.981D-01 0.222D+00
 Coeff:      0.564D-01-0.428D+00-0.138D+00 0.247D+00 0.994D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.82D-07 MaxDP=2.69D-05 DE=-7.00D-08 OVMax= 1.24D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  9.90D-01  1.08D+00  1.08D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.96D+00  1.27D+00
 E= -2901.17398271773     Delta-E=       -0.000000007148 Rises=F Damp=F
 DIIS: error= 2.62D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.17398271773     IErMin=18 ErrMin= 2.62D-06
 ErrMax= 2.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 4.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-05-0.123D-03 0.493D-03 0.131D-02-0.330D-03 0.406D-02
 Coeff-Com: -0.141D-01 0.196D-02 0.133D-01 0.106D-01-0.711D-01-0.264D-01
 Coeff-Com:  0.190D+00 0.133D+00-0.224D+00-0.347D+00 0.262D+00 0.107D+01
 Coeff:     -0.118D-05-0.123D-03 0.493D-03 0.131D-02-0.330D-03 0.406D-02
 Coeff:     -0.141D-01 0.196D-02 0.133D-01 0.106D-01-0.711D-01-0.264D-01
 Coeff:      0.190D+00 0.133D+00-0.224D+00-0.347D+00 0.262D+00 0.107D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=1.30D-05 DE=-7.15D-09 OVMax= 5.89D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.65D-08    CP:  9.90D-01  1.08D+00  1.08D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  1.39D+00  1.59D+00
 E= -2901.17398272044     Delta-E=       -0.000000002709 Rises=F Damp=F
 DIIS: error= 2.24D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.17398272044     IErMin=19 ErrMin= 2.24D-06
 ErrMax= 2.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.537D-05-0.208D-03 0.386D-03 0.636D-03 0.271D-02 0.156D-02
 Coeff-Com: -0.671D-02-0.460D-02 0.104D-01 0.116D-01-0.351D-01-0.622D-01
 Coeff-Com:  0.551D-02 0.124D+00 0.112D-01-0.950D-01-0.194D+00 0.151D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.537D-05-0.208D-03 0.386D-03 0.636D-03 0.271D-02 0.156D-02
 Coeff:     -0.671D-02-0.460D-02 0.104D-01 0.116D-01-0.351D-01-0.622D-01
 Coeff:      0.551D-02 0.124D+00 0.112D-01-0.950D-01-0.194D+00 0.151D+00
 Coeff:      0.108D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=7.65D-08 MaxDP=7.75D-06 DE=-2.71D-09 OVMax= 2.90D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.37D-08    CP:  9.90D-01  1.08D+00  1.08D+00  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.43D+00  1.81D+00  1.42D+00
 E= -2901.17398272201     Delta-E=       -0.000000001578 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17398272201     IErMin=20 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 7.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-05-0.577D-04-0.149D-03-0.397D-03 0.145D-02-0.418D-03
 Coeff-Com:  0.398D-02-0.353D-02-0.539D-02-0.266D-02 0.410D-01 0.157D-01
 Coeff-Com: -0.997D-01-0.841D-01 0.118D+00 0.202D+00-0.130D+00-0.657D+00
 Coeff-Com: -0.195D+00 0.180D+01
 Coeff:      0.754D-05-0.577D-04-0.149D-03-0.397D-03 0.145D-02-0.418D-03
 Coeff:      0.398D-02-0.353D-02-0.539D-02-0.266D-02 0.410D-01 0.157D-01
 Coeff:     -0.997D-01-0.841D-01 0.118D+00 0.202D+00-0.130D+00-0.657D+00
 Coeff:     -0.195D+00 0.180D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.18D-05 DE=-1.58D-09 OVMax= 4.54D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.17398272390     Delta-E=       -0.000000001882 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17398272390     IErMin=20 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 5.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-03-0.680D-03-0.105D-02-0.344D-02-0.153D-02 0.107D-01
 Coeff-Com:  0.522D-02-0.187D-01-0.194D-01 0.751D-01 0.111D+00-0.487D-01
 Coeff-Com: -0.246D+00 0.307D-01 0.258D+00 0.237D+00-0.650D+00-0.195D+01
 Coeff-Com:  0.121D+01 0.201D+01
 Coeff:      0.253D-03-0.680D-03-0.105D-02-0.344D-02-0.153D-02 0.107D-01
 Coeff:      0.522D-02-0.187D-01-0.194D-01 0.751D-01 0.111D+00-0.487D-01
 Coeff:     -0.246D+00 0.307D-01 0.258D+00 0.237D+00-0.650D+00-0.195D+01
 Coeff:      0.121D+01 0.201D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=2.65D-05 DE=-1.88D-09 OVMax= 9.72D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.44D-07    CP:  1.00D+00
 E= -2901.17398272685     Delta-E=       -0.000000002957 Rises=F Damp=F
 DIIS: error= 5.46D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17398272685     IErMin=20 ErrMin= 5.46D-07
 ErrMax= 5.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 3.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-04 0.177D-03-0.587D-03 0.301D-03-0.200D-02 0.156D-02
 Coeff-Com:  0.213D-02-0.340D-03-0.149D-01 0.639D-02 0.410D-01 0.845D-02
 Coeff-Com: -0.482D-01-0.485D-01 0.720D-01 0.179D+00-0.126D+00-0.561D+00
 Coeff-Com:  0.209D+00 0.128D+01
 Coeff:      0.274D-04 0.177D-03-0.587D-03 0.301D-03-0.200D-02 0.156D-02
 Coeff:      0.213D-02-0.340D-03-0.149D-01 0.639D-02 0.410D-01 0.845D-02
 Coeff:     -0.482D-01-0.485D-01 0.720D-01 0.179D+00-0.126D+00-0.561D+00
 Coeff:      0.209D+00 0.128D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.18D-05 DE=-2.96D-09 OVMax= 4.16D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.73D-08    CP:  1.00D+00  1.44D+00
 E= -2901.17398272718     Delta-E=       -0.000000000328 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17398272718     IErMin=20 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 6.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-04 0.758D-04-0.729D-04-0.933D-03-0.267D-04 0.298D-02
 Coeff-Com:  0.200D-02-0.159D-01-0.131D-01 0.209D-01 0.380D-01-0.208D-01
 Coeff-Com: -0.544D-01-0.104D-01 0.167D+00 0.287D+00-0.409D+00-0.281D+00
 Coeff-Com:  0.478D+00 0.810D+00
 Coeff:      0.170D-04 0.758D-04-0.729D-04-0.933D-03-0.267D-04 0.298D-02
 Coeff:      0.200D-02-0.159D-01-0.131D-01 0.209D-01 0.380D-01-0.208D-01
 Coeff:     -0.544D-01-0.104D-01 0.167D+00 0.287D+00-0.409D+00-0.281D+00
 Coeff:      0.478D+00 0.810D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=2.46D-06 DE=-3.28D-10 OVMax= 9.66D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.88D-09    CP:  1.00D+00  1.53D+00  1.34D+00
 E= -2901.17398272719     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 4.87D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17398272719     IErMin=20 ErrMin= 4.87D-08
 ErrMax= 4.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 1.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-03 0.279D-03-0.386D-03-0.735D-03 0.435D-03 0.112D-02
 Coeff-Com:  0.516D-03-0.414D-02-0.415D-02 0.460D-02 0.526D-02-0.108D-02
 Coeff-Com: -0.114D-01-0.553D-02 0.612D-01 0.480D-01-0.828D-01-0.196D+00
 Coeff-Com:  0.151D+00 0.103D+01
 Coeff:      0.279D-03 0.279D-03-0.386D-03-0.735D-03 0.435D-03 0.112D-02
 Coeff:      0.516D-03-0.414D-02-0.415D-02 0.460D-02 0.526D-02-0.108D-02
 Coeff:     -0.114D-01-0.553D-02 0.612D-01 0.480D-01-0.828D-01-0.196D+00
 Coeff:      0.151D+00 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.39D-06 DE=-8.19D-12 OVMax= 2.83D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.55D-09    CP:  1.00D+00  1.55D+00  1.51D+00  1.39D+00
 E= -2901.17398272729     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17398272729     IErMin=20 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-13 BMatP= 3.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-05 0.377D-03-0.277D-04-0.813D-03-0.543D-03 0.400D-02
 Coeff-Com:  0.187D-02-0.678D-02-0.689D-02 0.731D-02 0.127D-01-0.418D-02
 Coeff-Com: -0.433D-01-0.507D-01 0.109D+00 0.524D-01-0.149D+00-0.207D+00
 Coeff-Com:  0.733D-01 0.121D+01
 Coeff:     -0.337D-05 0.377D-03-0.277D-04-0.813D-03-0.543D-03 0.400D-02
 Coeff:      0.187D-02-0.678D-02-0.689D-02 0.731D-02 0.127D-01-0.418D-02
 Coeff:     -0.433D-01-0.507D-01 0.109D+00 0.524D-01-0.149D+00-0.207D+00
 Coeff:      0.733D-01 0.121D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.05D-09 MaxDP=1.06D-06 DE=-9.82D-11 OVMax= 9.53D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.28D-09    CP:  1.00D+00  1.56D+00  1.62D+00  1.64D+00  1.55D+00
 E= -2901.17398272725     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.27D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.17398272729     IErMin=20 ErrMin= 1.27D-08
 ErrMax= 1.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 9.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05 0.350D-04-0.163D-04-0.111D-03-0.155D-03 0.540D-03
 Coeff-Com:  0.775D-04-0.674D-03 0.472D-05 0.117D-02-0.107D-02-0.277D-03
 Coeff-Com:  0.707D-03-0.102D-01 0.371D-02 0.370D-01-0.991D-02-0.189D+00
 Coeff-Com: -0.109D+00 0.128D+01
 Coeff:     -0.149D-05 0.350D-04-0.163D-04-0.111D-03-0.155D-03 0.540D-03
 Coeff:      0.775D-04-0.674D-03 0.472D-05 0.117D-02-0.107D-02-0.277D-03
 Coeff:      0.707D-03-0.102D-01 0.371D-02 0.370D-01-0.991D-02-0.189D+00
 Coeff:     -0.109D+00 0.128D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.94D-09 MaxDP=5.27D-07 DE= 3.46D-11 OVMax= 3.69D-07

 Error on total polarization charges =  0.01210
 SCF Done:  E(UBHandHLYP) =  -2901.17398273     A.U. after   26 cycles
            NFock= 26  Conv=0.29D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896898129253D+03 PE=-1.078618901920D+04 EE= 3.021130355331D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Mon Mar  8 22:45:29 2021, MaxMem=   805306368 cpu:      7732.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     274
 Leave Link  701 at Mon Mar  8 22:45:37 2021, MaxMem=   805306368 cpu:        33.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 22:45:37 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 22:48:03 2021, MaxMem=   805306368 cpu:       582.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.29392526D+00-7.70578588D+00 6.19141923D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000339987   -0.000347655   -0.000399919
      2        6          -0.000678457   -0.000118647   -0.000226468
      3        1          -0.000235907    0.000053462   -0.000386674
      4        1          -0.000380739   -0.000295598    0.000033949
      5        1          -0.000145409   -0.000389039   -0.000298584
      6        1          -0.000484423   -0.000042651    0.000344610
      7        6           0.000988609    0.000500628   -0.000291365
      8        6           0.000460604    0.000211412   -0.000411040
      9        1           0.000755834    0.000142538   -0.000144982
     10        1          -0.000043866   -0.000338562   -0.000303830
     11        1           0.001166530   -0.000091951    0.000027490
     12        1           0.000007512    0.000479190    0.000136796
     13       29           0.003936330    0.000182707    0.003558940
     14       17           0.000162683   -0.000576680    0.000815489
     15        8          -0.008395177    0.005948361   -0.012817518
     16        8          -0.015215713    0.000109753   -0.008648108
     17        1          -0.000541149   -0.000047608    0.000265287
     18        1           0.013426349   -0.001474550    0.002626477
     19        1           0.007113349    0.005306263    0.004616503
     20        1           0.000644673   -0.012643254    0.012631393
     21        7          -0.000280655   -0.000062396   -0.000219274
     22        6          -0.008254959   -0.004551149   -0.002215250
     23        8           0.009584819    0.003623287    0.000098794
     24        8           0.001454368    0.003127450    0.000563417
     25        1           0.000509446   -0.000190959    0.001043944
     26        1          -0.000548909   -0.000082349   -0.000206114
     27        1          -0.000955321    0.000091892    0.000086239
     28        1          -0.001945025    0.001969731   -0.000915769
     29        6           0.000064987    0.003396780    0.000275694
     30        7           0.000752285    0.000196038    0.000495022
     31        8          -0.001491530   -0.002628086    0.000253786
     32        8           0.000596266   -0.001856628    0.000106563
     33        1          -0.001032573   -0.000335898   -0.000093370
     34        1           0.000243489    0.000906047   -0.001132188
     35        1          -0.000898331   -0.000171879    0.000730060
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015215713 RMS     0.003746642
 Leave Link  716 at Mon Mar  8 22:48:03 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number   9 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    7    8    9
 DE= -3.29D-03 DEPred=-5.57D-03 R= 5.90D-01
 TightC=F SS=  1.41D+00  RLast= 4.21D-01 DXNew= 7.1352D-01 1.2635D+00
 Trust test= 5.90D-01 RLast= 4.21D-01 DXMaxT set to 7.14D-01
 ITU=  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.01471  -0.00190  -0.00104  -0.00045  -0.00026
     Eigenvalues ---    0.00006   0.00029   0.00111   0.00167   0.00192
     Eigenvalues ---    0.00208   0.00242   0.00331   0.00385   0.00418
     Eigenvalues ---    0.00532   0.00573   0.00633   0.00849   0.00932
     Eigenvalues ---    0.01112   0.01378   0.01509   0.01682   0.01725
     Eigenvalues ---    0.01831   0.01937   0.02240   0.02357   0.02791
     Eigenvalues ---    0.03054   0.03312   0.03577   0.04175   0.04364
     Eigenvalues ---    0.04859   0.04980   0.05088   0.05522   0.05857
     Eigenvalues ---    0.06031   0.06585   0.07053   0.07379   0.08026
     Eigenvalues ---    0.08563   0.08657   0.08810   0.09437   0.09991
     Eigenvalues ---    0.11189   0.11464   0.12102   0.12717   0.13327
     Eigenvalues ---    0.14613   0.15162   0.15496   0.16164   0.17017
     Eigenvalues ---    0.17174   0.17342   0.18179   0.21876   0.22673
     Eigenvalues ---    0.24762   0.26237   0.28576   0.28748   0.31060
     Eigenvalues ---    0.31960   0.34220   0.48600   0.52459   0.53503
     Eigenvalues ---    0.54655   0.72187   0.73455   0.80241   0.81669
     Eigenvalues ---    0.83610   0.86737   0.88415   0.90527   0.93591
     Eigenvalues ---    0.94521   0.95573   0.96738   0.99879   1.02181
     Eigenvalues ---    1.11856   1.14888   1.16393   1.24766   1.28412
     Eigenvalues ---    1.31866   1.62980   1.89160   1.98344
 Eigenvalue     1 is  -1.47D-02 should be greater than     0.000000 Eigenvector:
                          Y18       X18       X16       Z19       Z25
   1                    0.49498   0.30379   0.26229   0.24439   0.21317
                          Y16       X14       Y17       X13       Y19
   1                    0.20919  -0.20055   0.16916  -0.16302   0.14699
 Eigenvalue     2 is  -1.90D-03 should be greater than     0.000000 Eigenvector:
                          Y18       X25       X24       Y19       Z15
   1                    0.52137  -0.24655  -0.21670  -0.18988  -0.18152
                          Y15       Y34       Z16       X18       Y23
   1                   -0.17197   0.16991   0.16826   0.16159  -0.16006
 Eigenvalue     3 is  -1.04D-03 should be greater than     0.000000 Eigenvector:
                          Z23       Y6        Z22       Y28       Z24
   1                    0.39963   0.23780   0.20660   0.19534   0.18780
                          Y18       Z3        Y26       Z28       Z17
   1                    0.18759  -0.18566   0.18447  -0.18267  -0.15300
 Eigenvalue     4 is  -4.54D-04 should be greater than     0.000000 Eigenvector:
                          X27       Z11       X25       Y3        X26
   1                    0.21389   0.20753  -0.20731   0.20055   0.19965
                          X11       Z10       X12       Y23       X24
   1                   -0.19915   0.19851  -0.18756  -0.18725  -0.17841
 Eigenvalue     5 is  -2.56D-04 should be greater than     0.000000 Eigenvector:
                          X17       X18       X16       Z17       Y18
   1                    0.48118   0.36668   0.31034   0.23623  -0.21393
                          X27       X5        Y23       X26       Z18
   1                   -0.19771  -0.14413   0.14197  -0.14025  -0.13859
 RFO step:  Lambda=-1.48584378D-02 EMin=-1.47082728D-02
 I=     1 Eig=   -1.47D-02 Dot1=  7.13D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -1.90D-03 Dot1= -4.07D-04
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -1.04D-03 Dot1=  2.73D-05
 I=     3 Stepn=  1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  1.15D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.97D-04.
 Quartic linear search produced a step of  0.27471.
 TrRot= -0.011261  0.003691 -0.005290 -0.858629 -0.000430  0.858164
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.85226  -0.00034   0.00072   0.04607   0.03422  -7.81804
    Y1       -3.05521  -0.00035  -0.00259  -0.01645  -0.01185  -3.06707
    Z1       -0.42516  -0.00040  -0.00049   0.00020  -0.00677  -0.43194
    X2       -5.25013  -0.00068   0.00256   0.04330   0.03298  -5.21715
    Y2       -3.02303  -0.00012  -0.00402  -0.00206   0.00028  -3.02275
    Z2        0.76315  -0.00023  -0.00211   0.00698  -0.00090   0.76225
    X3       -9.13186  -0.00024   0.00230   0.03420   0.02412  -9.10774
    Y3       -1.93707   0.00005  -0.00219  -0.03755  -0.03158  -1.96865
    Z3        0.71703  -0.00039   0.00118   0.00819   0.00216   0.71920
    X4       -8.60581  -0.00038  -0.00113   0.06209   0.04751  -8.55830
    Y4       -4.95857  -0.00030  -0.00193  -0.02211  -0.01652  -4.97509
    Z4       -0.45284   0.00003  -0.00110  -0.02319  -0.03036  -0.48320
    X5       -7.82904  -0.00015  -0.00085   0.04450   0.03197  -7.79707
    Y5       -2.31113  -0.00039  -0.00109   0.00320   0.00866  -2.30247
    Z5       -2.33288  -0.00030  -0.00004   0.00812   0.00135  -2.33153
    X6       -5.32888  -0.00048   0.00514   0.04589   0.03724  -5.29164
    Y6       -3.79886  -0.00004  -0.01072  -0.02530  -0.02901  -3.82787
    Z6        2.66055   0.00034  -0.00453  -0.00187  -0.01193   2.64862
    X7        6.07818   0.00099   0.00261  -0.00048  -0.00635   6.07183
    Y7        5.76109   0.00050  -0.00713  -0.07799  -0.08442   5.67667
    Z7       -0.47513  -0.00029  -0.00552   0.00991  -0.00104  -0.47617
    X8        4.41654   0.00046  -0.00269  -0.03509  -0.04752   4.36901
    Y8        3.69002   0.00021  -0.00431  -0.06156  -0.06402   3.62601
    Z8        0.61473  -0.00041  -0.00743  -0.00953  -0.02220   0.59253
    X9        6.46608   0.00076   0.00462  -0.00416  -0.00762   6.45847
    Y9        5.43753   0.00014  -0.00601  -0.06687  -0.07300   5.36454
    Z9       -2.46075  -0.00014  -0.00527   0.00740  -0.00309  -2.46384
   X10        7.84596  -0.00004   0.00175  -0.00046  -0.00748   7.83849
   Y10        5.81886  -0.00034  -0.01361  -0.10795  -0.12134   5.69752
   Z10        0.55392  -0.00030  -0.00306   0.01307   0.00507   0.55900
   X11        5.20892   0.00117   0.00795   0.02254   0.02281   5.23173
   Y11        7.60821  -0.00009  -0.00463  -0.06784  -0.07130   7.53691
   Z11       -0.25659   0.00003  -0.00440   0.02323   0.01256  -0.24403
   X12        3.96081   0.00001  -0.00302  -0.02650  -0.03959   3.92122
   Y12        4.18742   0.00048  -0.00194  -0.07021  -0.06946   4.11795
   Z12        2.55689   0.00014  -0.00821  -0.00531  -0.01904   2.53785
   X13        2.78520   0.00394  -0.00225  -0.11729  -0.13161   2.65359
   Y13       -1.68318   0.00018   0.00042  -0.02315  -0.02026  -1.70345
   Z13        0.06531   0.00356   0.00457  -0.02848  -0.02789   0.03741
   X14        4.90647   0.00016  -0.01103  -0.11157  -0.13659   4.76988
   Y14       -5.15462  -0.00058  -0.00403  -0.01475  -0.01696  -5.17158
   Z14        1.09328   0.00082   0.01152   0.01268   0.02194   1.11522
   X15        1.38126  -0.00840  -0.00488   0.02351   0.00594   1.38720
   Y15       -0.59384   0.00595   0.02239   0.09566   0.12249  -0.47135
   Z15        4.22223  -0.01282   0.04600   0.01924   0.06049   4.28273
   X16        3.52169  -0.01522   0.00677   0.11590   0.11174   3.63343
   Y16       -1.79281   0.00011   0.00234   0.09473   0.09777  -1.69504
   Z16       -3.91882  -0.00865  -0.00104  -0.05320  -0.05795  -3.97677
   X17        4.35059  -0.00054   0.00279   0.07413   0.06549   4.41608
   Y17       -3.25395  -0.00005   0.00247   0.07799   0.08058  -3.17337
   Z17       -4.58140   0.00027  -0.00423  -0.06480  -0.07204  -4.65345
   X18        1.94381   0.01343   0.01802   0.12746   0.13493   2.07874
   Y18       -1.62660  -0.00147   0.02442   0.14727   0.17281  -1.45379
   Z18       -4.83129   0.00263  -0.02635  -0.06469  -0.09527  -4.92655
   X19       -0.05684   0.00711   0.01720  -0.01838  -0.01449  -0.07133
   Y19       -1.54647   0.00531   0.00525   0.12463   0.13521  -1.41126
   Z19        4.78420   0.00462   0.02053   0.15289   0.16858   4.95278
   X20        0.82658   0.00064  -0.00582   0.00946  -0.00817   0.81841
   Y20        1.11912  -0.01264   0.02907   0.07247   0.10614   1.22526
   Z20        3.92378   0.01263   0.06052   0.00596   0.06103   3.98481
   X21       -4.30886  -0.00028  -0.00196   0.01156  -0.00213  -4.31100
   Y21       -0.38240  -0.00006  -0.00307   0.00667   0.00964  -0.37276
   Z21        1.02189  -0.00022   0.00463   0.03939   0.03765   1.05955
   X22       -3.16315  -0.00825   0.00123   0.06794   0.05600  -3.10715
   Y22       -4.48746  -0.00455   0.00408   0.03450   0.04352  -4.44394
   Z22       -0.57360  -0.00222  -0.01313   0.00385  -0.01399  -0.58759
   X23       -1.03657   0.00958  -0.00736   0.06223   0.04208  -0.99449
   Y23       -3.71848   0.00362   0.01235   0.07818   0.09448  -3.62400
   Z23       -0.57426   0.00010  -0.03210  -0.00056  -0.03705  -0.61131
   X24       -3.72848   0.00145   0.00395   0.11325   0.10331  -3.62517
   Y24       -6.64447   0.00313   0.00498   0.01804   0.02787  -6.61661
   Z24       -1.62876   0.00056  -0.01347   0.02483   0.00722  -1.62155
   X25       -5.49807   0.00051   0.00679   0.13407   0.12674  -5.37133
   Y25       -7.01991  -0.00019   0.00161  -0.05355  -0.04626  -7.06617
   Z25       -1.64299   0.00104  -0.00461   0.10299   0.09389  -1.54910
   X26       -5.20082  -0.00055  -0.00471  -0.02240  -0.03882  -5.23963
   Y26        0.55710  -0.00008  -0.00836  -0.01251  -0.01394   0.54316
   Z26        2.43476  -0.00021   0.00662   0.03101   0.03070   2.46545
   X27       -4.53459  -0.00096  -0.00256   0.02587   0.01250  -4.52209
   Y27        0.63075   0.00009   0.00083   0.01364   0.02007   0.65083
   Z27       -0.59296   0.00009   0.00686   0.04108   0.04117  -0.55178
   X28       -2.42484  -0.00195  -0.00237   0.00520  -0.00901  -2.43385
   Y28       -0.39806   0.00197   0.00089   0.02882   0.03500  -0.36306
   Z28        1.37996  -0.00092   0.00591   0.07236   0.07242   1.45238
   X29        1.86025   0.00006  -0.00393  -0.03425  -0.04763   1.81262
   Y29        3.47306   0.00340  -0.00494  -0.00532  -0.00764   3.46542
   Z29       -0.66126   0.00028  -0.00474  -0.01784  -0.02849  -0.68975
   X30        5.55845   0.00075  -0.00467  -0.08298  -0.09858   5.45987
   Y30        1.16819   0.00020  -0.00533  -0.08474  -0.08872   1.07946
   Z30        0.64270   0.00050  -0.00369  -0.03088  -0.03868   0.60402
   X31        0.77936  -0.00149  -0.00651  -0.06176  -0.07862   0.70075
   Y31        1.43930  -0.00263  -0.00488   0.01386   0.01206   1.45136
   Z31       -0.80629   0.00025   0.00216  -0.05092  -0.05432  -0.86061
   X32        0.71765   0.00060  -0.00395  -0.00249  -0.01473   0.70293
   Y32        5.46633  -0.00186  -0.00623   0.02232   0.01896   5.48530
   Z32       -1.48980   0.00011  -0.00660   0.00448  -0.00900  -1.49879
   X33        1.71551  -0.00103  -0.00636   0.02071   0.00671   1.72222
   Y33        6.97180  -0.00034  -0.00464   0.00439   0.00220   6.97400
   Z33       -1.34355  -0.00009  -0.00634   0.01842   0.00501  -1.33854
   X34        6.50231   0.00024  -0.00002  -0.08553  -0.09708   6.40523
   Y34        0.87630   0.00091  -0.00020  -0.11260  -0.11137   0.76494
   Z34        2.27193  -0.00113  -0.00545  -0.03485  -0.04404   2.22789
   X35        6.82699  -0.00090  -0.00834  -0.09132  -0.11028   6.71671
   Y35        0.98937  -0.00017  -0.00922  -0.10116  -0.11009   0.87928
   Z35       -0.77332   0.00073  -0.00659  -0.03693  -0.04721  -0.82052
         Item               Value     Threshold  Converged?
 Maximum Force            0.015216     0.000450     NO 
 RMS     Force            0.003747     0.000300     NO 
 Maximum Displacement     0.172808     0.001800     NO 
 RMS     Displacement     0.063703     0.001200     NO 
 Predicted change in Energy=-2.776880D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 22:48:03 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.137128   -1.623021   -0.228571
      2          6           0       -2.760796   -1.599570    0.403366
      3          1           0       -4.819611   -1.041764    0.380582
      4          1           0       -4.528856   -2.632707   -0.255697
      5          1           0       -4.126030   -1.218415   -1.233792
      6          1           0       -2.800215   -2.025623    1.401591
      7          6           0        3.213075    3.003963   -0.251980
      8          6           0        2.311983    1.918799    0.313554
      9          1           0        3.417673    2.838790   -1.303807
     10          1           0        4.147949    3.014996    0.295808
     11          1           0        2.768514    3.988361   -0.129136
     12          1           0        2.075021    2.179127    1.342974
     13         29           0        1.404219   -0.901424    0.019799
     14         17           0        2.524114   -2.736680    0.590151
     15          8           0        0.734076   -0.249428    2.266321
     16          8           0        1.922729   -0.896979   -2.104416
     17          1           0        2.336886   -1.679277   -2.462497
     18          1           0        1.100022   -0.769313   -2.607020
     19          1           0       -0.037746   -0.746805    2.620899
     20          1           0        0.433084    0.648382    2.108669
     21          7           0       -2.281282   -0.197257    0.560687
     22          6           0       -1.644235   -2.351632   -0.310939
     23          8           0       -0.526261   -1.917738   -0.323491
     24          8           0       -1.918356   -3.501357   -0.858087
     25          1           0       -2.842387   -3.739256   -0.819750
     26          1           0       -2.772694    0.287426    1.304662
     27          1           0       -2.392987    0.344402   -0.291990
     28          1           0       -1.287939   -0.192122    0.768566
     29          6           0        0.959197    1.833821   -0.364999
     30          7           0        2.889241    0.571228    0.319636
     31          8           0        0.370819    0.768028   -0.455417
     32          8           0        0.371972    2.902694   -0.793128
     33          1           0        0.911359    3.690482   -0.708324
     34          1           0        3.389503    0.404786    1.178950
     35          1           0        3.554329    0.465295   -0.434203
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514656   0.000000
     3  H    1.083840   2.133163   0.000000
     4  H    1.083352   2.151226   1.737955   0.000000
     5  H    1.083651   2.165509   1.765918   1.766114   0.000000
     6  H    2.146358   1.086061   2.467467   2.470497   3.058532
     7  C    8.685333   7.570279   9.016212   9.576510   8.523784
     8  C    7.377630   6.174146   7.721985   8.236342   7.326965
     9  H    8.839622   7.796599   9.260059   9.704799   8.565820
    10  H    9.509399   8.308823   9.842845  10.367625   9.419138
    11  H    8.898618   7.879201   9.118202   9.854246   8.710082
    12  H    7.450965   6.208586   7.670481   8.325905   7.525693
    13  Cu   5.593650   4.240505   6.235857   6.186648   5.679404
    14  Cl   6.803138   5.409084   7.539692   7.104271   7.060901
    15  O    5.642683   4.184210   5.918382   6.303891   6.067154
    16  O    6.384967   5.358919   7.187164   6.932060   6.119542
    17  H    6.848829   5.848580   7.726899   7.274436   6.594801
    18  H    5.814945   4.965649   6.636418   6.378497   5.422091
    19  H    5.068744   3.613815   5.288880   5.656987   5.638717
    20  H    5.613270   4.261715   5.782186   6.401298   5.953360
    21  N    2.469797   1.490357   2.681183   3.413135   2.768757
    22  C    2.598495   1.523988   3.503851   2.898809   2.880130
    23  O    3.624118   2.371223   4.438006   4.066515   3.778365
    24  O    2.974455   2.432645   4.000147   2.816405   3.197937
    25  H    2.550352   2.465954   3.553403   2.094465   2.858987
    26  H    2.803978   2.091227   2.609701   3.747800   3.246972
    27  H    2.629983   2.097101   2.874424   3.664210   2.516512
    28  H    3.340604   2.069683   3.653099   4.184389   3.621806
    29  C    6.159619   5.120245   6.497653   7.076761   5.994204
    30  N    7.381404   6.053288   7.876030   8.100887   7.404727
    31  O    5.107853   4.018712   5.560108   5.967554   4.977296
    32  O    6.413486   5.613930   6.624868   7.412665   6.116351
    33  H    7.345115   6.534925   7.511584   8.353654   7.053275
    34  H    7.921066   6.514995   8.373735   8.601453   8.058495
    35  H    7.972569   6.696715   8.547395   8.658369   7.903299
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.011909   0.000000
     8  C    6.548043   1.519662   0.000000
     9  H    8.345288   1.084197   2.164438   0.000000
    10  H    8.654916   1.083597   2.138395   1.767235   0.000000
    11  H    8.337978   1.087090   2.165060   1.767137   1.740936
    12  H    6.438268   2.125887   1.087946   3.040283   2.468251
    13  Cu   4.566228   4.312525   2.977245   4.449172   4.789842
    14  Cl   5.432543   5.842845   4.668511   5.955787   5.983749
    15  O    4.048931   4.803314   3.317273   5.429972   5.117999
    16  O    5.989335   4.507089   3.731850   4.102658   5.100610
    17  H    6.437465   5.252316   4.544583   4.787859   5.737978
    18  H    5.732289   4.924309   4.150247   4.481995   5.660147
    19  H    3.279226   5.734940   4.236805   6.340326   6.089109
    20  H    4.254936   4.341633   2.892518   5.034943   4.763145
    21  N    2.078300   6.410631   5.063285   6.721012   7.191921
    22  C    2.091730   7.230444   5.854762   7.317730   7.919484
    23  O    2.856294   6.181495   4.814611   6.256212   6.823755
    24  O    2.839298   8.307715   6.974712   8.298755   8.977437
    25  H    2.805829   9.080858   7.737280   9.093589   9.784130
    26  H    2.315242   6.755156   5.431171   7.185695   7.506845
    27  H    2.941271   6.205061   4.998215   6.403866   7.089528
    28  H    2.459558   5.613875   4.197912   5.968579   6.329137
    29  C    5.670038   2.542040   1.515812   2.816989   3.464098
    30  N    6.346981   2.519883   1.466019   2.838423   2.748985
    31  O    4.616105   3.622045   2.384053   3.780362   4.458689
    32  O    6.258424   2.893953   2.440581   3.088878   3.931462
    33  H    7.134521   2.444883   2.478879   2.713224   3.455441
    34  H    6.653501   2.972273   2.049926   3.476960   2.858037
    35  H    7.067888   2.567974   2.053104   2.531475   2.717770
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.433386   0.000000
    13  Cu   5.078729   3.419147   0.000000
    14  Cl   6.767813   4.993355   2.224327   0.000000
    15  O    5.275985   2.923796   2.433321   3.492879   0.000000
    16  O    5.337006   4.622783   2.186587   3.317658   4.575539
    17  H    6.144347   5.425630   2.763461   3.236019   5.193764
    18  H    5.617761   5.024578   2.647672   4.015032   4.914637
    19  H    6.153015   3.828572   2.978069   3.827097   0.984286
    20  H    4.649459   2.371799   2.776397   4.258750   0.959955
    21  N    6.595127   5.023599   3.790953   5.435197   3.464721
    22  C    7.726637   6.090655   3.391985   4.281981   4.088752
    23  O    6.765747   5.131090   2.208505   3.287886   3.328488
    24  O    8.865326   7.284204   4.309273   4.734730   5.231860
    25  H    9.574719   7.992843   5.176079   5.638468   5.873144
    26  H    6.815988   5.203878   4.528890   6.141003   3.675654
    27  H    6.320289   5.099256   4.008499   5.869338   4.083639
    28  H    5.893821   4.154788   2.882963   4.586759   2.516962
    29  C    2.823350   2.069172   2.797799   4.924506   3.363696
    30  N    3.448590   2.072563   2.112793   3.338975   3.017912
    31  O    4.028144   2.851265   2.020103   4.244158   2.928315
    32  O    2.713480   2.826102   4.024636   6.192553   4.407632
    33  H    1.968048   2.801094   4.675327   6.752439   4.939923
    34  H    3.865065   2.214284   2.644082   3.311253   2.943071
    35  H    3.622508   2.878182   2.587859   3.516147   3.969570
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954850   0.000000
    18  H    0.972500   1.542321   0.000000
    19  H    5.118068   5.687645   5.350343   0.000000
    20  H    4.728347   5.471565   4.969144   1.559041   0.000000
    21  N    5.026539   5.715199   4.668494   3.095146   3.237149
    22  C    4.249212   4.574996   3.912373   3.708362   4.378338
    23  O    3.195496   3.581874   3.029551   3.206114   3.663430
    24  O    4.805212   4.899102   4.430964   4.819501   5.617049
    25  H    5.695195   5.810939   5.249523   5.353396   6.209325
    26  H    5.922130   6.645843   5.604988   3.206564   3.324714
    27  H    4.842656   5.583733   4.335993   3.901642   3.720516
    28  H    4.365688   5.078460   4.174936   2.302562   2.337572
    29  C    3.378051   4.317335   3.438429   4.070518   2.793044
    30  N    2.994295   3.620791   3.682889   3.949719   3.039622
    31  O    2.810671   3.726002   2.743092   3.453312   2.567631
    32  O    4.308345   5.257579   4.159795   5.014209   3.675062
    33  H    4.900688   5.826111   4.850816   5.627971   4.173556
    34  H    3.824462   4.325674   4.577533   3.892483   3.108719
    35  H    2.703242   3.193013   3.502716   4.868865   4.030123
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.409749   0.000000
    23  O    2.611881   1.199286   0.000000
    24  O    3.614099   1.302451   2.175217   0.000000
    25  H    3.842682   1.902619   2.988083   0.954934   0.000000
    26  H    1.014841   3.293663   3.544022   4.445475   4.553258
    27  H    1.016332   2.798141   2.933076   3.916070   4.142072
    28  H    1.014874   2.440443   2.179562   3.740917   4.185836
    29  C    3.934829   4.929381   4.035159   6.081741   6.761511
    30  N    5.232875   5.430758   4.274835   6.409833   7.261545
    31  O    2.999647   3.716665   2.834695   4.861082   5.547346
    32  O    4.299101   5.648499   4.925845   6.801594   7.378910
    33  H    5.188243   6.572376   5.802326   7.729960   8.324905
    34  H    5.736070   5.929260   4.794232   6.897887   7.746247
    35  H    5.956772   5.913995   4.726766   6.772318   7.664521
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.642170   0.000000
    28  H    1.649807   1.622889   0.000000
    29  C    4.371055   3.668901   3.230950   0.000000
    30  N    5.753984   5.322355   4.270020   2.405813   0.000000
    31  O    3.634630   2.800855   2.274093   1.220770   2.642326
    32  O    4.596659   3.800130   3.843446   1.292523   3.607024
    33  H    5.404180   4.721047   4.700291   1.888744   3.833858
    34  H    6.164597   5.966950   4.733199   3.214390   1.008160
    35  H    6.564031   5.950244   5.032535   2.934682   1.010859
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161214   0.000000
    33  H    2.982765   0.958510   0.000000
    34  H    3.451891   4.385673   4.527560   0.000000
    35  H    3.197942   4.024566   4.178787   1.622680   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.39D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.426974   -1.787865   -0.122190
      2          6           0        3.290521   -0.982550    0.472895
      3          1           0        4.643550   -2.630920    0.523614
      4          1           0        5.332015   -1.194464   -0.171438
      5          1           0        4.186288   -2.152886   -1.113719
      6          1           0        3.566739   -0.616789    1.457502
      7          6           0       -4.243961   -1.293099   -0.193637
      8          6           0       -2.882160   -0.908672    0.360519
      9          1           0       -4.311430   -1.084249   -1.255387
     10          1           0       -5.013428   -0.737127    0.328856
     11          1           0       -4.453570   -2.346704   -0.027063
     12          1           0       -2.843485   -1.214656    1.403833
     13         29           0       -0.505341    0.847704    0.000151
     14         17           0       -0.354119    3.014290    0.480431
     15          8           0       -0.345001    0.022990    2.283831
     16          8           0       -0.923523    1.055474   -2.135994
     17          1           0       -0.805700    1.917118   -2.530234
     18          1           0       -0.326035    0.453557   -2.611872
     19          1           0        0.571083   -0.004811    2.642768
     20          1           0       -0.620400   -0.888705    2.163489
     21          7           0        2.085730   -1.839094    0.662571
     22          6           0        2.819889    0.246718   -0.295183
     23          8           0        1.657673    0.541205   -0.323771
     24          8           0        3.712053    1.000418   -0.871690
     25          1           0        4.602505    0.659953   -0.816216
     26          1           0        2.202323   -2.487137    1.434807
     27          1           0        1.865039   -2.380425   -0.168806
     28          1           0        1.273136   -1.258700    0.843691
     29          6           0       -1.729031   -1.652227   -0.283768
     30          7           0       -2.570266    0.522802    0.307426
     31          8           0       -0.631082   -1.129824   -0.392773
     32          8           0       -1.869750   -2.880410   -0.661102
     33          1           0       -2.766453   -3.205224   -0.565388
     34          1           0       -2.883778    0.984328    1.147122
     35          1           0       -3.048063    0.962904   -0.467078
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5002447      0.2840101      0.2187400
 Leave Link  202 at Mon Mar  8 22:48:03 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1973.8352999152 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2574
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.84%
 GePol: Cavity surface area                          =    342.669 Ang**2
 GePol: Cavity volume                                =    363.951 Ang**3
 Leave Link  301 at Mon Mar  8 22:48:03 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.09D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 22:48:04 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 22:48:04 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981   -0.002748   -0.002723    0.004742 Ang=  -0.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.75860212751    
 Leave Link  401 at Mon Mar  8 22:48:16 2021, MaxMem=   805306368 cpu:        45.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19876428.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2552.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.66D-15 for   1807    985.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2552.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.86D-12 for   2347   2157.
 E= -2901.16774516887    
 DIIS: error= 1.10D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.16774516887     IErMin= 1 ErrMin= 1.10D-03
 ErrMax= 1.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-02 BMatP= 1.91D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.426 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 GapD=    0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.85D-04 MaxDP=6.30D-02              OVMax= 1.13D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.83D-04    CP:  1.00D+00
 E= -2901.17311164425     Delta-E=       -0.005366475386 Rises=F Damp=F
 DIIS: error= 5.28D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17311164425     IErMin= 2 ErrMin= 5.28D-04
 ErrMax= 5.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.91D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03
 Coeff-Com:  0.408D-01 0.959D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.406D-01 0.959D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=9.42D-03 DE=-5.37D-03 OVMax= 6.08D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  1.00D+00  1.04D+00
 E= -2901.17322930365     Delta-E=       -0.000117659399 Rises=F Damp=F
 DIIS: error= 5.41D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17322930365     IErMin= 2 ErrMin= 5.28D-04
 ErrMax= 5.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.61D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03
 Coeff-Com: -0.558D-01 0.535D+00 0.520D+00
 Coeff-En:   0.000D+00 0.381D+00 0.619D+00
 Coeff:     -0.555D-01 0.535D+00 0.521D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.67D-05 MaxDP=5.12D-03 DE=-1.18D-04 OVMax= 3.63D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.24D-05    CP:  1.00D+00  1.06D+00  6.75D-01
 E= -2901.17353579163     Delta-E=       -0.000306487979 Rises=F Damp=F
 DIIS: error= 4.04D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17353579163     IErMin= 4 ErrMin= 4.04D-04
 ErrMax= 4.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 1.61D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03
 Coeff-Com: -0.175D-01 0.109D+00 0.141D+00 0.768D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.174D-01 0.108D+00 0.141D+00 0.768D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=1.91D-03 DE=-3.06D-04 OVMax= 2.18D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  1.00D+00  1.06D+00  6.94D-01  1.09D+00
 E= -2901.17356295482     Delta-E=       -0.000027163191 Rises=F Damp=F
 DIIS: error= 3.88D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17356295482     IErMin= 5 ErrMin= 3.88D-04
 ErrMax= 3.88D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 4.09D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03
 Coeff-Com:  0.105D-02-0.413D-01-0.223D-01 0.412D+00 0.651D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.104D-02-0.411D-01-0.222D-01 0.410D+00 0.652D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.93D-06 MaxDP=7.01D-04 DE=-2.72D-05 OVMax= 2.07D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.50D-06    CP:  1.00D+00  1.07D+00  7.02D-01  1.21D+00  1.21D+00
 E= -2901.17358679242     Delta-E=       -0.000023837599 Rises=F Damp=F
 DIIS: error= 3.70D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17358679242     IErMin= 6 ErrMin= 3.70D-04
 ErrMax= 3.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 2.69D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03
 Coeff-Com:  0.303D-02-0.178D-01-0.261D-01-0.154D+00 0.535D-01 0.114D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.302D-02-0.178D-01-0.260D-01-0.154D+00 0.533D-01 0.114D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.92D-06 MaxDP=1.10D-03 DE=-2.38D-05 OVMax= 3.97D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.89D-06    CP:  1.00D+00  1.07D+00  7.13D-01  1.33D+00  1.65D+00
                    CP:  1.91D+00
 E= -2901.17361924927     Delta-E=       -0.000032456850 Rises=F Damp=F
 DIIS: error= 3.46D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17361924927     IErMin= 7 ErrMin= 3.46D-04
 ErrMax= 3.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.52D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03
 Coeff-Com:  0.628D-03 0.349D-01 0.730D-02-0.518D+00-0.639D+00 0.789D+00
 Coeff-Com:  0.133D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.626D-03 0.348D-01 0.727D-02-0.516D+00-0.637D+00 0.787D+00
 Coeff:      0.132D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=2.17D-03 DE=-3.25D-05 OVMax= 6.80D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.82D-06    CP:  1.00D+00  1.07D+00  7.22D-01  1.52D+00  2.63D+00
                    CP:  3.00D+00  2.60D+00
 E= -2901.17367527471     Delta-E=       -0.000056025438 Rises=F Damp=F
 DIIS: error= 2.97D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17367527471     IErMin= 8 ErrMin= 2.97D-04
 ErrMax= 2.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.36D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03
 Coeff-Com: -0.779D-02 0.106D+00 0.825D-01-0.235D+00-0.100D+01-0.191D+01
 Coeff-Com:  0.154D+01 0.242D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.777D-02 0.106D+00 0.822D-01-0.234D+00-0.998D+00-0.191D+01
 Coeff:      0.154D+01 0.242D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.29D-05 MaxDP=7.56D-03 DE=-5.60D-05 OVMax= 2.07D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.97D-05    CP:  1.00D+00  1.07D+00  7.42D-01  2.10D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17379879539     Delta-E=       -0.000123520686 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17379879539     IErMin= 9 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 1.03D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com: -0.345D-02 0.353D-01 0.311D-01 0.406D-01-0.259D+00-0.906D+00
 Coeff-Com:  0.229D+00 0.934D+00 0.898D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.344D-02 0.352D-01 0.311D-01 0.405D-01-0.259D+00-0.905D+00
 Coeff:      0.229D+00 0.933D+00 0.898D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=2.58D-03 DE=-1.24D-04 OVMax= 6.92D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.50D-06    CP:  1.00D+00  1.07D+00  7.48D-01  2.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2901.17381855723     Delta-E=       -0.000019761834 Rises=F Damp=F
 DIIS: error= 8.32D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17381855723     IErMin=10 ErrMin= 8.32D-05
 ErrMax= 8.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 3.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.998D-04-0.783D-03-0.515D-04 0.124D-01 0.424D-01-0.979D-01
 Coeff-Com:  0.758D-01-0.140D+00-0.112D+00 0.122D+01
 Coeff:     -0.998D-04-0.783D-03-0.515D-04 0.124D-01 0.424D-01-0.979D-01
 Coeff:      0.758D-01-0.140D+00-0.112D+00 0.122D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=1.51D-03 DE=-1.98D-05 OVMax= 4.09D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.03D-06    CP:  1.00D+00  1.07D+00  7.56D-01  2.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.60D+00  1.54D+00
 E= -2901.17382580723     Delta-E=       -0.000007250006 Rises=F Damp=F
 DIIS: error= 5.39D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17382580723     IErMin=11 ErrMin= 5.39D-05
 ErrMax= 5.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-07 BMatP= 1.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03 0.941D-03 0.433D-04-0.408D-01 0.282D-02-0.643D-01
 Coeff-Com:  0.258D+00-0.141D+00-0.582D+00 0.473D+00 0.109D+01
 Coeff:      0.149D-03 0.941D-03 0.433D-04-0.408D-01 0.282D-02-0.643D-01
 Coeff:      0.258D+00-0.141D+00-0.582D+00 0.473D+00 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.39D-03 DE=-7.25D-06 OVMax= 3.81D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  1.00D+00  1.07D+00  7.62D-01  2.49D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  1.95D+00
                    CP:  1.55D+00
 E= -2901.17382979466     Delta-E=       -0.000003987428 Rises=F Damp=F
 DIIS: error= 3.67D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17382979466     IErMin=12 ErrMin= 3.67D-05
 ErrMax= 3.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 8.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-03 0.406D-02 0.298D-02-0.195D-01-0.390D-01-0.758D-01
 Coeff-Com:  0.117D+00 0.634D-01-0.206D+00-0.799D-01 0.434D+00 0.800D+00
 Coeff:     -0.212D-03 0.406D-02 0.298D-02-0.195D-01-0.390D-01-0.758D-01
 Coeff:      0.117D+00 0.634D-01-0.206D+00-0.799D-01 0.434D+00 0.800D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.71D-06 MaxDP=3.29D-04 DE=-3.99D-06 OVMax= 9.81D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.44D-07    CP:  1.00D+00  1.07D+00  7.63D-01  2.51D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.84D+00  2.05D+00
                    CP:  1.90D+00  1.26D+00
 E= -2901.17383070366     Delta-E=       -0.000000908994 Rises=F Damp=F
 DIIS: error= 3.70D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17383070366     IErMin=12 ErrMin= 3.67D-05
 ErrMax= 3.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 4.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D-04-0.218D-02-0.167D-02 0.174D-01 0.111D-01 0.106D+00
 Coeff-Com: -0.159D+00 0.271D-01 0.298D+00-0.306D+00-0.681D+00 0.222D-01
 Coeff-Com:  0.167D+01
 Coeff:      0.991D-04-0.218D-02-0.167D-02 0.174D-01 0.111D-01 0.106D+00
 Coeff:     -0.159D+00 0.271D-01 0.298D+00-0.306D+00-0.681D+00 0.222D-01
 Coeff:      0.167D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.34D-06 MaxDP=3.10D-04 DE=-9.09D-07 OVMax= 1.12D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.68D-07    CP:  1.00D+00  1.07D+00  7.65D-01  2.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.88D+00  2.21D+00
                    CP:  2.53D+00  2.21D+00  2.54D+00
 E= -2901.17383202949     Delta-E=       -0.000001325837 Rises=F Damp=F
 DIIS: error= 3.22D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17383202949     IErMin=14 ErrMin= 3.22D-05
 ErrMax= 3.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 3.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-03-0.796D-02-0.567D-02 0.418D-01 0.110D+00 0.800D-01
 Coeff-Com: -0.167D+00-0.175D+00 0.381D+00 0.136D+00-0.673D+00-0.105D+01
 Coeff-Com:  0.378D+00 0.195D+01
 Coeff:      0.362D-03-0.796D-02-0.567D-02 0.418D-01 0.110D+00 0.800D-01
 Coeff:     -0.167D+00-0.175D+00 0.381D+00 0.136D+00-0.673D+00-0.105D+01
 Coeff:      0.378D+00 0.195D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.68D-06 MaxDP=5.03D-04 DE=-1.33D-06 OVMax= 1.79D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.47D-06    CP:  1.00D+00  1.07D+00  7.67D-01  2.56D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.93D+00  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2901.17383353934     Delta-E=       -0.000001509844 Rises=F Damp=F
 DIIS: error= 2.29D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.17383353934     IErMin=15 ErrMin= 2.29D-05
 ErrMax= 2.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 2.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-03-0.709D-02-0.549D-02 0.196D-01 0.888D-01 0.680D-01
 Coeff-Com: -0.672D-01-0.211D+00-0.550D-01 0.479D+00 0.203D+00-0.744D+00
 Coeff-Com: -0.121D+01 0.110D+01 0.134D+01
 Coeff:      0.447D-03-0.709D-02-0.549D-02 0.196D-01 0.888D-01 0.680D-01
 Coeff:     -0.672D-01-0.211D+00-0.550D-01 0.479D+00 0.203D+00-0.744D+00
 Coeff:     -0.121D+01 0.110D+01 0.134D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.68D-06 MaxDP=5.47D-04 DE=-1.51D-06 OVMax= 1.89D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  1.00D+00  1.07D+00  7.68D-01  2.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
 E= -2901.17383437718     Delta-E=       -0.000000837840 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.17383437718     IErMin=16 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 1.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-03-0.325D-03-0.747D-03-0.989D-02-0.197D-01 0.774D-01
 Coeff-Com: -0.331D-01 0.599D-03-0.175D+00 0.117D+00 0.257D+00 0.104D+00
 Coeff-Com: -0.392D+00-0.261D+00 0.250D+00 0.109D+01
 Coeff:      0.125D-03-0.325D-03-0.747D-03-0.989D-02-0.197D-01 0.774D-01
 Coeff:     -0.331D-01 0.599D-03-0.175D+00 0.117D+00 0.257D+00 0.104D+00
 Coeff:     -0.392D+00-0.261D+00 0.250D+00 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=2.01D-04 DE=-8.38D-07 OVMax= 6.80D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.78D-07    CP:  1.00D+00  1.07D+00  7.67D-01  2.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.39D+00
 E= -2901.17383450301     Delta-E=       -0.000000125830 Rises=F Damp=F
 DIIS: error= 6.71D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.17383450301     IErMin=17 ErrMin= 6.71D-06
 ErrMax= 6.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 5.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.972D-04 0.202D-02 0.139D-02-0.914D-02-0.306D-01 0.691D-03
 Coeff-Com:  0.108D-01 0.578D-01-0.342D-01-0.825D-01 0.196D-01 0.200D+00
 Coeff-Com:  0.185D+00-0.303D+00-0.328D+00 0.251D+00 0.106D+01
 Coeff:     -0.972D-04 0.202D-02 0.139D-02-0.914D-02-0.306D-01 0.691D-03
 Coeff:      0.108D-01 0.578D-01-0.342D-01-0.825D-01 0.196D-01 0.200D+00
 Coeff:      0.185D+00-0.303D+00-0.328D+00 0.251D+00 0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.68D-07 MaxDP=9.33D-05 DE=-1.26D-07 OVMax= 3.30D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  1.00D+00  1.07D+00  7.67D-01  2.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.48D+00
 E= -2901.17383453481     Delta-E=       -0.000000031806 Rises=F Damp=F
 DIIS: error= 5.19D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.17383453481     IErMin=18 ErrMin= 5.19D-06
 ErrMax= 5.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.449D-04 0.386D-03 0.374D-03 0.669D-03 0.119D-02-0.194D-01
 Coeff-Com:  0.118D-01 0.572D-02 0.433D-01-0.451D-01-0.705D-01-0.401D-03
 Coeff-Com:  0.143D+00 0.249D-01-0.133D+00-0.245D+00 0.247D+00 0.104D+01
 Coeff:     -0.449D-04 0.386D-03 0.374D-03 0.669D-03 0.119D-02-0.194D-01
 Coeff:      0.118D-01 0.572D-02 0.433D-01-0.451D-01-0.705D-01-0.401D-03
 Coeff:      0.143D+00 0.249D-01-0.133D+00-0.245D+00 0.247D+00 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.15D-07 MaxDP=3.71D-05 DE=-3.18D-08 OVMax= 1.41D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00  1.07D+00  7.67D-01  2.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.76D+00  1.44D+00
 E= -2901.17383454684     Delta-E=       -0.000000012023 Rises=F Damp=F
 DIIS: error= 5.01D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.17383454684     IErMin=19 ErrMin= 5.01D-06
 ErrMax= 5.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 5.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-04-0.758D-03-0.539D-03 0.314D-02 0.864D-02 0.552D-02
 Coeff-Com: -0.887D-02-0.165D-01-0.653D-02 0.386D-01 0.232D-01-0.499D-01
 Coeff-Com: -0.106D+00 0.603D-01 0.163D+00 0.371D-01-0.508D+00-0.471D+00
 Coeff-Com:  0.183D+01
 Coeff:      0.435D-04-0.758D-03-0.539D-03 0.314D-02 0.864D-02 0.552D-02
 Coeff:     -0.887D-02-0.165D-01-0.653D-02 0.386D-01 0.232D-01-0.499D-01
 Coeff:     -0.106D+00 0.603D-01 0.163D+00 0.371D-01-0.508D+00-0.471D+00
 Coeff:      0.183D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=2.91D-05 DE=-1.20D-08 OVMax= 1.19D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.07D+00  7.67D-01  2.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.97D+00  1.75D+00  2.35D+00
 E= -2901.17383455982     Delta-E=       -0.000000012982 Rises=F Damp=F
 DIIS: error= 4.09D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17383455982     IErMin=20 ErrMin= 4.09D-06
 ErrMax= 4.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 3.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.407D-04-0.323D-03-0.290D-03-0.698D-03-0.209D-02 0.149D-01
 Coeff-Com: -0.831D-02-0.307D-02-0.567D-01 0.575D-01 0.100D+00 0.590D-02
 Coeff-Com: -0.212D+00-0.300D-01 0.203D+00 0.319D+00-0.440D+00-0.137D+01
 Coeff-Com:  0.534D+00 0.189D+01
 Coeff:      0.407D-04-0.323D-03-0.290D-03-0.698D-03-0.209D-02 0.149D-01
 Coeff:     -0.831D-02-0.307D-02-0.567D-01 0.575D-01 0.100D+00 0.590D-02
 Coeff:     -0.212D+00-0.300D-01 0.203D+00 0.319D+00-0.440D+00-0.137D+01
 Coeff:      0.534D+00 0.189D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.56D-07 MaxDP=4.74D-05 DE=-1.30D-08 OVMax= 1.97D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.17383457549     Delta-E=       -0.000000015670 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17383457549     IErMin=20 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 2.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.443D-03 0.247D-03-0.378D-02-0.781D-02 0.140D-02 0.853D-02
 Coeff-Com:  0.943D-02-0.173D-01-0.129D-01 0.170D-01 0.424D-01 0.491D-02
 Coeff-Com: -0.453D-01-0.602D-01 0.688D-01 0.261D+00-0.914D-01-0.131D+01
 Coeff-Com:  0.683D+00 0.145D+01
 Coeff:      0.443D-03 0.247D-03-0.378D-02-0.781D-02 0.140D-02 0.853D-02
 Coeff:      0.943D-02-0.173D-01-0.129D-01 0.170D-01 0.424D-01 0.491D-02
 Coeff:     -0.453D-01-0.602D-01 0.688D-01 0.261D+00-0.914D-01-0.131D+01
 Coeff:      0.683D+00 0.145D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.36D-07 MaxDP=4.52D-05 DE=-1.57D-08 OVMax= 1.90D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.36D-07    CP:  1.00D+00
 E= -2901.17383458241     Delta-E=       -0.000000006919 Rises=F Damp=F
 DIIS: error= 5.86D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17383458241     IErMin=20 ErrMin= 5.86D-07
 ErrMax= 5.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 9.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-04-0.140D-03 0.378D-03-0.229D-02 0.276D-02-0.444D-03
 Coeff-Com:  0.897D-02-0.117D-01-0.166D-01 0.332D-02 0.392D-01 0.183D-02
 Coeff-Com: -0.469D-01-0.545D-01 0.135D+00 0.270D+00-0.413D+00-0.248D+00
 Coeff-Com:  0.375D+00 0.958D+00
 Coeff:     -0.141D-04-0.140D-03 0.378D-03-0.229D-02 0.276D-02-0.444D-03
 Coeff:      0.897D-02-0.117D-01-0.166D-01 0.332D-02 0.392D-01 0.183D-02
 Coeff:     -0.469D-01-0.545D-01 0.135D+00 0.270D+00-0.413D+00-0.248D+00
 Coeff:      0.375D+00 0.958D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.09D-05 DE=-6.92D-09 OVMax= 4.63D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.40D-08    CP:  1.00D+00  1.24D+00
 E= -2901.17383458293     Delta-E=       -0.000000000522 Rises=F Damp=F
 DIIS: error= 1.66D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17383458293     IErMin=20 ErrMin= 1.66D-07
 ErrMax= 1.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-11 BMatP= 1.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.372D-03 0.707D-03-0.174D-02-0.101D-03-0.172D-03 0.618D-02
 Coeff-Com: -0.290D-02-0.805D-02-0.255D-02 0.158D-01 0.109D-02-0.902D-02
 Coeff-Com: -0.278D-01 0.268D-02 0.114D+00 0.108D+00-0.227D+00-0.159D+00
 Coeff-Com:  0.341D+00 0.849D+00
 Coeff:      0.372D-03 0.707D-03-0.174D-02-0.101D-03-0.172D-03 0.618D-02
 Coeff:     -0.290D-02-0.805D-02-0.255D-02 0.158D-01 0.109D-02-0.902D-02
 Coeff:     -0.278D-01 0.268D-02 0.114D+00 0.108D+00-0.227D+00-0.159D+00
 Coeff:      0.341D+00 0.849D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=3.09D-06 DE=-5.22D-10 OVMax= 9.98D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.76D-08    CP:  1.00D+00  1.30D+00  1.34D+00
 E= -2901.17383458294     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 8.72D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17383458294     IErMin=20 ErrMin= 8.72D-08
 ErrMax= 8.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-12 BMatP= 4.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.947D-04 0.851D-03-0.829D-03 0.833D-04-0.157D-02 0.202D-02
 Coeff-Com:  0.238D-02-0.957D-03-0.580D-02 0.253D-03 0.836D-02 0.838D-02
 Coeff-Com: -0.289D-01-0.473D-01 0.105D+00 0.313D-01-0.108D+00-0.184D+00
 Coeff-Com:  0.122D+00 0.110D+01
 Coeff:     -0.947D-04 0.851D-03-0.829D-03 0.833D-04-0.157D-02 0.202D-02
 Coeff:      0.238D-02-0.957D-03-0.580D-02 0.253D-03 0.836D-02 0.838D-02
 Coeff:     -0.289D-01-0.473D-01 0.105D+00 0.313D-01-0.108D+00-0.184D+00
 Coeff:      0.122D+00 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=2.03D-06 DE=-1.09D-11 OVMax= 2.93D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.75D-09    CP:  1.00D+00  1.31D+00  1.54D+00  1.41D+00
 E= -2901.17383458293     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 4.84D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.17383458294     IErMin=20 ErrMin= 4.84D-08
 ErrMax= 4.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 9.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-03-0.743D-04-0.859D-04-0.848D-03 0.688D-03 0.104D-02
 Coeff-Com: -0.438D-03-0.341D-02 0.144D-02 0.244D-02 0.472D-02-0.193D-02
 Coeff-Com: -0.236D-01-0.165D-01 0.475D-01 0.255D-01-0.847D-01-0.186D+00
 Coeff-Com:  0.488D-01 0.119D+01
 Coeff:      0.229D-03-0.743D-04-0.859D-04-0.848D-03 0.688D-03 0.104D-02
 Coeff:     -0.438D-03-0.341D-02 0.144D-02 0.244D-02 0.472D-02-0.193D-02
 Coeff:     -0.236D-01-0.165D-01 0.475D-01 0.255D-01-0.847D-01-0.186D+00
 Coeff:      0.488D-01 0.119D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.81D-09 MaxDP=1.66D-06 DE= 7.28D-12 OVMax= 1.27D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.23D-09    CP:  1.00D+00  1.32D+00  1.64D+00  1.60D+00  1.50D+00
 E= -2901.17383458295     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 4.34D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17383458295     IErMin=20 ErrMin= 4.34D-08
 ErrMax= 4.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-13 BMatP= 2.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03-0.923D-04-0.426D-03 0.181D-03 0.637D-03 0.301D-03
 Coeff-Com: -0.126D-02-0.111D-03 0.693D-04 0.215D-02 0.366D-02-0.607D-02
 Coeff-Com: -0.276D-01 0.200D-01 0.345D-01-0.543D-02-0.110D+00-0.194D+00
 Coeff-Com:  0.448D+00 0.836D+00
 Coeff:      0.121D-03-0.923D-04-0.426D-03 0.181D-03 0.637D-03 0.301D-03
 Coeff:     -0.126D-02-0.111D-03 0.693D-04 0.215D-02 0.366D-02-0.607D-02
 Coeff:     -0.276D-01 0.200D-01 0.345D-01-0.543D-02-0.110D+00-0.194D+00
 Coeff:      0.448D+00 0.836D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.99D-09 MaxDP=7.55D-07 DE=-2.09D-11 OVMax= 5.73D-07

 Error on total polarization charges =  0.01214
 SCF Done:  E(UBHandHLYP) =  -2901.17383458     A.U. after   26 cycles
            NFock= 26  Conv=0.40D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896854223108D+03 PE=-1.079984984147D+04 EE= 3.027986483865D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Mon Mar  8 23:20:45 2021, MaxMem=   805306368 cpu:      7796.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 Leave Link  701 at Mon Mar  8 23:20:54 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 23:20:54 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 23:23:20 2021, MaxMem=   805306368 cpu:       586.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.35816435D+00-7.66055972D+00 6.62188532D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000124922   -0.000394874   -0.000658158
      2        6           0.000427472    0.000170257    0.000228178
      3        1           0.000008477   -0.000169689   -0.000352216
      4        1          -0.000271554   -0.000292822    0.000014797
      5        1          -0.000049617   -0.000431561   -0.000257383
      6        1          -0.000178478    0.000241064    0.000337724
      7        6           0.001006312    0.000411209   -0.000053061
      8        6           0.000375724    0.000494061   -0.000417207
      9        1           0.000767520    0.000086341   -0.000109549
     10        1          -0.000487854   -0.000498147   -0.000595987
     11        1           0.001331935   -0.000506346    0.000039235
     12        1           0.000100414    0.000165863    0.000168765
     13       29           0.005389621    0.000710803    0.003107257
     14       17           0.000504838   -0.001020680    0.000934384
     15        8          -0.026805437   -0.010595602   -0.002212257
     16        8          -0.019006288    0.001740948   -0.010887066
     17        1          -0.000054817   -0.000479840   -0.000049874
     18        1           0.016738904   -0.002406024    0.004713006
     19        1           0.025046654    0.016289811   -0.004084375
     20        1          -0.000265226   -0.005934336    0.011235680
     21        7          -0.000479957   -0.000228196   -0.000270085
     22        6          -0.006519073   -0.003846289   -0.000846103
     23        8           0.007166910    0.002822734   -0.000624498
     24        8           0.003752220    0.003673384    0.000823484
     25        1          -0.002258284   -0.000920140    0.000120876
     26        1          -0.000505360   -0.000356445   -0.000493234
     27        1          -0.000895019   -0.000020602    0.000409622
     28        1          -0.002180544    0.002031101   -0.000777224
     29        6           0.000030584    0.002968525    0.000194692
     30        7           0.000366663   -0.000350047    0.000227951
     31        8          -0.001507581   -0.001993834    0.000401626
     32        8           0.000393723   -0.001730841   -0.000054222
     33        1          -0.000749959   -0.000116923    0.000000086
     34        1           0.000223780    0.000643609   -0.000910403
     35        1          -0.001291782   -0.000156471    0.000695535
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026805437 RMS     0.005284548
 Leave Link  716 at Mon Mar  8 23:23:20 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  10 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    7    8    9
 ITU=  0  1  0 -1  1  0  0  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.62299.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.81804  -0.00012  -0.02132   0.00000  -0.02132  -7.83936
    Y1       -3.06707  -0.00039   0.00738   0.00000   0.00738  -3.05968
    Z1       -0.43194  -0.00066   0.00422   0.00000   0.00422  -0.42772
    X2       -5.21715   0.00043  -0.02055   0.00000  -0.02055  -5.23770
    Y2       -3.02275   0.00017  -0.00018   0.00000  -0.00018  -3.02293
    Z2        0.76225   0.00023   0.00056   0.00000   0.00056   0.76281
    X3       -9.10774   0.00001  -0.01502   0.00000  -0.01502  -9.12277
    Y3       -1.96865  -0.00017   0.01967   0.00000   0.01967  -1.94898
    Z3        0.71920  -0.00035  -0.00135   0.00000  -0.00135   0.71785
    X4       -8.55830  -0.00027  -0.02960   0.00000  -0.02960  -8.58790
    Y4       -4.97509  -0.00029   0.01029   0.00000   0.01029  -4.96480
    Z4       -0.48320   0.00001   0.01891   0.00000   0.01891  -0.46429
    X5       -7.79707  -0.00005  -0.01992   0.00000  -0.01992  -7.81698
    Y5       -2.30247  -0.00043  -0.00540   0.00000  -0.00540  -2.30787
    Z5       -2.33153  -0.00026  -0.00084   0.00000  -0.00084  -2.33237
    X6       -5.29164  -0.00018  -0.02320   0.00000  -0.02320  -5.31484
    Y6       -3.82787   0.00024   0.01807   0.00000   0.01807  -3.80980
    Z6        2.64862   0.00034   0.00743   0.00000   0.00743   2.65605
    X7        6.07183   0.00101   0.00396   0.00000   0.00396   6.07579
    Y7        5.67667   0.00041   0.05259   0.00000   0.05259   5.72926
    Z7       -0.47617  -0.00005   0.00065   0.00000   0.00065  -0.47552
    X8        4.36901   0.00038   0.02961   0.00000   0.02961   4.39862
    Y8        3.62601   0.00049   0.03988   0.00000   0.03988   3.66589
    Z8        0.59253  -0.00042   0.01383   0.00000   0.01383   0.60636
    X9        6.45847   0.00077   0.00475   0.00000   0.00475   6.46321
    Y9        5.36454   0.00009   0.04548   0.00000   0.04548   5.41001
    Z9       -2.46384  -0.00011   0.00192   0.00000   0.00192  -2.46192
   X10        7.83849  -0.00049   0.00466   0.00000   0.00466   7.84315
   Y10        5.69752  -0.00050   0.07559   0.00000   0.07559   5.77311
   Z10        0.55900  -0.00060  -0.00316   0.00000  -0.00316   0.55583
   X11        5.23173   0.00133  -0.01421   0.00000  -0.01421   5.21752
   Y11        7.53691  -0.00051   0.04442   0.00000   0.04442   7.58133
   Z11       -0.24403   0.00004  -0.00783   0.00000  -0.00783  -0.25186
   X12        3.92122   0.00010   0.02466   0.00000   0.02466   3.94588
   Y12        4.11795   0.00017   0.04328   0.00000   0.04328   4.16123
   Z12        2.53785   0.00017   0.01186   0.00000   0.01186   2.54972
   X13        2.65359   0.00539   0.08199   0.00000   0.08199   2.73558
   Y13       -1.70345   0.00071   0.01262   0.00000   0.01262  -1.69082
   Z13        0.03741   0.00311   0.01738   0.00000   0.01738   0.05479
   X14        4.76988   0.00050   0.08509   0.00000   0.08509   4.85498
   Y14       -5.17158  -0.00102   0.01056   0.00000   0.01056  -5.16101
   Z14        1.11522   0.00093  -0.01367   0.00000  -0.01367   1.10156
   X15        1.38720  -0.02681  -0.00370   0.00000  -0.00370   1.38350
   Y15       -0.47135  -0.01060  -0.07631   0.00000  -0.07631  -0.54766
   Z15        4.28273  -0.00221  -0.03769   0.00000  -0.03769   4.24504
   X16        3.63343  -0.01901  -0.06961   0.00000  -0.06961   3.56382
   Y16       -1.69504   0.00174  -0.06091   0.00000  -0.06091  -1.75595
   Z16       -3.97677  -0.01089   0.03610   0.00000   0.03610  -3.94067
   X17        4.41608  -0.00005  -0.04080   0.00000  -0.04080   4.37528
   Y17       -3.17337  -0.00048  -0.05020   0.00000  -0.05020  -3.22357
   Z17       -4.65345  -0.00005   0.04488   0.00000   0.04488  -4.60856
   X18        2.07874   0.01674  -0.08406   0.00000  -0.08406   1.99468
   Y18       -1.45379  -0.00241  -0.10766   0.00000  -0.10766  -1.56145
   Z18       -4.92655   0.00471   0.05935   0.00000   0.05935  -4.86720
   X19       -0.07133   0.02505   0.00903   0.00000   0.00903  -0.06230
   Y19       -1.41126   0.01629  -0.08424   0.00000  -0.08424  -1.49549
   Z19        4.95278  -0.00408  -0.10502   0.00000  -0.10502   4.84776
   X20        0.81841  -0.00027   0.00509   0.00000   0.00509   0.82350
   Y20        1.22526  -0.00593  -0.06613   0.00000  -0.06613   1.15914
   Z20        3.98481   0.01124  -0.03802   0.00000  -0.03802   3.94679
   X21       -4.31100  -0.00048   0.00133   0.00000   0.00133  -4.30967
   Y21       -0.37276  -0.00023  -0.00600   0.00000  -0.00600  -0.37877
   Z21        1.05955  -0.00027  -0.02346   0.00000  -0.02346   1.03609
   X22       -3.10715  -0.00652  -0.03489   0.00000  -0.03489  -3.14204
   Y22       -4.44394  -0.00385  -0.02711   0.00000  -0.02711  -4.47105
   Z22       -0.58759  -0.00085   0.00872   0.00000   0.00872  -0.57887
   X23       -0.99449   0.00717  -0.02622   0.00000  -0.02622  -1.02071
   Y23       -3.62400   0.00282  -0.05886   0.00000  -0.05886  -3.68286
   Z23       -0.61131  -0.00062   0.02308   0.00000   0.02308  -0.58823
   X24       -3.62517   0.00375  -0.06436   0.00000  -0.06436  -3.68953
   Y24       -6.61661   0.00367  -0.01736   0.00000  -0.01736  -6.63397
   Z24       -1.62155   0.00082  -0.00450   0.00000  -0.00450  -1.62604
   X25       -5.37133  -0.00226  -0.07896   0.00000  -0.07896  -5.45029
   Y25       -7.06617  -0.00092   0.02882   0.00000   0.02882  -7.03735
   Z25       -1.54910   0.00012  -0.05849   0.00000  -0.05849  -1.60760
   X26       -5.23963  -0.00051   0.02418   0.00000   0.02418  -5.21545
   Y26        0.54316  -0.00036   0.00869   0.00000   0.00869   0.55184
   Z26        2.46545  -0.00049  -0.01912   0.00000  -0.01912   2.44633
   X27       -4.52209  -0.00090  -0.00779   0.00000  -0.00779  -4.52988
   Y27        0.65083  -0.00002  -0.01251   0.00000  -0.01251   0.63832
   Z27       -0.55178   0.00041  -0.02565   0.00000  -0.02565  -0.57743
   X28       -2.43385  -0.00218   0.00561   0.00000   0.00561  -2.42824
   Y28       -0.36306   0.00203  -0.02181   0.00000  -0.02181  -0.38487
   Z28        1.45238  -0.00078  -0.04512   0.00000  -0.04512   1.40726
   X29        1.81262   0.00003   0.02967   0.00000   0.02967   1.84229
   Y29        3.46542   0.00297   0.00476   0.00000   0.00476   3.47018
   Z29       -0.68975   0.00019   0.01775   0.00000   0.01775  -0.67200
   X30        5.45987   0.00037   0.06141   0.00000   0.06141   5.52129
   Y30        1.07946  -0.00035   0.05527   0.00000   0.05527   1.13474
   Z30        0.60402   0.00023   0.02410   0.00000   0.02410   0.62812
   X31        0.70075  -0.00151   0.04898   0.00000   0.04898   0.74972
   Y31        1.45136  -0.00199  -0.00751   0.00000  -0.00751   1.44385
   Z31       -0.86061   0.00040   0.03384   0.00000   0.03384  -0.82677
   X32        0.70293   0.00039   0.00918   0.00000   0.00918   0.71210
   Y32        5.48530  -0.00173  -0.01181   0.00000  -0.01181   5.47348
   Z32       -1.49879  -0.00005   0.00560   0.00000   0.00560  -1.49319
   X33        1.72222  -0.00075  -0.00418   0.00000  -0.00418   1.71804
   Y33        6.97400  -0.00012  -0.00137   0.00000  -0.00137   6.97263
   Z33       -1.33854   0.00000  -0.00312   0.00000  -0.00312  -1.34166
   X34        6.40523   0.00022   0.06048   0.00000   0.06048   6.46571
   Y34        0.76494   0.00064   0.06938   0.00000   0.06938   0.83432
   Z34        2.22789  -0.00091   0.02744   0.00000   0.02744   2.25533
   X35        6.71671  -0.00129   0.06870   0.00000   0.06870   6.78541
   Y35        0.87928  -0.00016   0.06858   0.00000   0.06858   0.94787
   Z35       -0.82052   0.00070   0.02941   0.00000   0.02941  -0.79111
         Item               Value     Threshold  Converged?
 Maximum Force            0.026805     0.000450     NO 
 RMS     Force            0.005285     0.000300     NO 
 Maximum Displacement     0.107658     0.001800     NO 
 RMS     Displacement     0.039686     0.001200     NO 
 Predicted change in Energy=-1.763594D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 23:23:20 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.148410   -1.619114   -0.226338
      2          6           0       -2.771670   -1.599664    0.403663
      3          1           0       -4.827561   -1.031353    0.379870
      4          1           0       -4.544519   -2.627259   -0.245690
      5          1           0       -4.136570   -1.221271   -1.234238
      6          1           0       -2.812492   -2.016059    1.405523
      7          6           0        3.215169    3.031794   -0.251637
      8          6           0        2.327650    1.939904    0.320873
      9          1           0        3.420184    2.862856   -1.302790
     10          1           0        4.150414    3.054999    0.294135
     11          1           0        2.760995    4.011866   -0.133278
     12          1           0        2.088071    2.202028    1.349251
     13         29           0        1.447608   -0.894744    0.028994
     14         17           0        2.569143   -2.731090    0.582918
     15          8           0        0.732117   -0.289809    2.246378
     16          8           0        1.885891   -0.929210   -2.085312
     17          1           0        2.315297   -1.705842   -2.438747
     18          1           0        1.055540   -0.826283   -2.575613
     19          1           0       -0.032969   -0.791381    2.565324
     20          1           0        0.435777    0.613389    2.088549
     21          7           0       -2.280578   -0.200434    0.548275
     22          6           0       -1.662696   -2.365980   -0.306327
     23          8           0       -0.540135   -1.948884   -0.311277
     24          8           0       -1.952416   -3.510545   -0.860465
     25          1           0       -2.884170   -3.724006   -0.850703
     26          1           0       -2.759897    0.292022    1.294542
     27          1           0       -2.397108    0.337785   -0.305564
     28          1           0       -1.284969   -0.203662    0.744692
     29          6           0        0.974900    1.836340   -0.355608
     30          7           0        2.921740    0.600477    0.332387
     31          8           0        0.396737    0.764052   -0.437507
     32          8           0        0.376828    2.896442   -0.790162
     33          1           0        0.909147    3.689758   -0.709976
     34          1           0        3.421508    0.441502    1.193468
     35          1           0        3.590685    0.501589   -0.418640
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514164   0.000000
     3  H    1.083603   2.133127   0.000000
     4  H    1.083344   2.149560   1.737341   0.000000
     5  H    1.083643   2.165376   1.766036   1.766480   0.000000
     6  H    2.145976   1.085714   2.466194   2.469815   3.058302
     7  C    8.709413   7.597503   9.032911   9.604045   8.549979
     8  C    7.409818   6.207935   7.747832   8.270833   7.361898
     9  H    8.861739   7.820813   9.274778   9.731152   8.590072
    10  H    9.538800   8.342249   9.864566  10.401025   9.449683
    11  H    8.913835   7.898604   9.125983   9.872241   8.727786
    12  H    7.481798   6.242121   7.695481   8.358056   7.559071
    13  Cu   5.648480   4.294135   6.286456   6.243609   5.734582
    14  Cl   6.856888   5.462284   7.592205   7.162511   7.109726
    15  O    5.630356   4.169872   5.911324   6.286251   6.056932
    16  O    6.351735   5.323286   7.152481   6.900561   6.089307
    17  H    6.832406   5.828190   7.708434   7.260549   6.581203
    18  H    5.764440   4.911388   6.586942   6.327141   5.377110
    19  H    5.041366   3.581422   5.274648   5.623729   5.609013
    20  H    5.599781   4.245487   5.772997   6.383872   5.942496
    21  N    2.470116   1.489942   2.684382   3.412519   2.768423
    22  C    2.596725   1.523532   3.502637   2.894278   2.879484
    23  O    3.624308   2.369144   4.438645   4.061968   3.783599
    24  O    2.966820   2.433241   3.993906   2.806624   3.186065
    25  H    2.533517   2.469599   3.541392   2.079820   2.824763
    26  H    2.809534   2.090999   2.619767   3.752252   3.252694
    27  H    2.627316   2.096904   2.872536   3.661482   2.513727
    28  H    3.338517   2.067704   3.656245   4.180831   3.617088
    29  C    6.181033   5.139980   6.514073   7.099280   6.020640
    30  N    7.431405   6.104148   7.919394   8.154599   7.456060
    31  O    5.136383   4.041475   5.584342   5.996148   5.012700
    32  O    6.417625   5.617225   6.624365   7.418044   6.125645
    33  H    7.348259   6.539617   7.509093   8.358394   7.060618
    34  H    7.972806   6.568531   8.418930   8.657139   8.110679
    35  H    8.026702   6.750629   8.593858   8.717863   7.958889
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.034905   0.000000
     8  C    6.576258   1.519105   0.000000
     9  H    8.365705   1.084202   2.163735   0.000000
    10  H    8.685210   1.083092   2.136965   1.766444   0.000000
    11  H    8.352697   1.086658   2.164963   1.767063   1.740334
    12  H    6.466138   2.126430   1.087965   3.040483   2.468621
    13  Cu   4.615261   4.315174   2.982432   4.447950   4.793321
    14  Cl   5.490897   5.858725   4.684568   5.964260   6.005218
    15  O    4.031281   4.841350   3.350361   5.455419   5.165631
    16  O    5.953316   4.562773   3.770503   4.164872   5.163696
    17  H    6.416296   5.295131   4.572430   4.835719   5.788083
    18  H    5.676855   4.994960   4.202343   4.563044   5.733938
    19  H    3.251265   5.753463   4.250882   6.343502   6.119937
    20  H    4.234593   4.364650   2.909210   5.046580   4.793736
    21  N    2.077090   6.425760   5.086111   6.731187   7.212495
    22  C    2.091627   7.275474   5.903972   7.359982   7.971187
    23  O    2.848775   6.238030   4.873036   6.310315   6.885247
    24  O    2.847441   8.359234   7.030072   8.347497   9.037920
    25  H    2.830685   9.121494   7.785598   9.128856   9.836205
    26  H    2.311346   6.752662   5.435686   7.179744   7.509145
    27  H    2.939549   6.225612   5.028175   6.419605   7.114276
    28  H    2.460652   5.631349   4.222027   5.977807   6.353366
    29  C    5.682156   2.541403   1.516009   2.816079   3.462829
    30  N    6.393692   2.517634   1.465312   2.835596   2.745137
    31  O    4.628707   3.622259   2.384574   3.780863   4.458007
    32  O    6.255035   2.892147   2.440301   3.086411   3.929477
    33  H    7.133182   2.441461   2.477254   2.709336   3.452096
    34  H    6.704277   2.973300   2.050160   3.477680   2.858404
    35  H    7.118061   2.563365   2.052045   2.527128   2.709474
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.434385   0.000000
    13  Cu   5.081942   3.426845   0.000000
    14  Cl   6.783598   5.015411   2.221900   0.000000
    15  O    5.318225   2.975348   2.407211   3.478738   0.000000
    16  O    5.384281   4.652069   2.159530   3.291361   4.528086
    17  H    6.181102   5.447201   2.738705   3.200942   5.144123
    18  H    5.681660   5.063728   2.634840   3.986929   4.862510
    19  H    6.177367   3.864989   2.938666   3.803076   0.968843
    20  H    4.678974   2.408404   2.745913   4.243079   0.963584
    21  N    6.604956   5.049602   3.827675   5.470395   3.459461
    22  C    7.763756   6.138069   3.457017   4.339646   4.069633
    23  O    6.816134   5.186029   2.275548   3.328520   3.303446
    24  O    8.906834   7.337701   4.381063   4.809927   5.218460
    25  H    9.603452   8.042441   5.248132   5.725363   5.870532
    26  H    6.808535   5.210942   4.551168   6.168005   3.665880
    27  H    6.335185   5.131339   4.051284   5.905171   4.086359
    28  H    5.908581   4.186912   2.908057   4.611751   2.516171
    29  C    2.823558   2.068676   2.798248   4.927866   3.368944
    30  N    3.446774   2.072192   2.121509   3.359529   3.041450
    31  O    4.028717   2.849718   2.018306   4.239887   2.902816
    32  O    2.712917   2.826243   4.023764   6.193602   4.415767
    33  H    1.966132   2.800647   4.674792   6.756808   4.960678
    34  H    3.865751   2.213995   2.652891   3.341352   2.979305
    35  H    3.618268   2.876591   2.596709   3.535092   3.987485
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.955229   0.000000
    18  H    0.969779   1.542512   0.000000
    19  H    5.032835   5.602795   5.255026   0.000000
    20  H    4.680124   5.422899   4.920485   1.555769   0.000000
    21  N    4.982605   5.684243   4.613030   3.077248   3.226971
    22  C    4.221560   4.561516   3.861235   3.658107   4.360695
    23  O    3.173726   3.569130   2.988917   3.141953   3.643737
    24  O    4.784990   4.895027   4.381186   4.776417   5.604193
    25  H    5.664682   5.799079   5.185887   5.329060   6.202762
    26  H    5.873514   6.609576   5.548537   3.197622   3.308483
    27  H    4.807999   5.561801   4.292896   3.886665   3.719270
    28  H    4.311576   5.035150   4.109752   2.286399   2.331200
    29  C    3.386746   4.322405   3.467634   4.056176   2.785707
    30  N    3.042728   3.655963   3.738290   3.956461   3.043729
    31  O    2.792844   3.712978   2.744938   3.408961   2.530847
    32  O    4.311647   5.258945   4.184157   5.002725   3.674613
    33  H    4.917362   5.837671   4.888421   5.629901   4.185674
    34  H    3.871352   4.362083   4.627208   3.916043   3.121747
    35  H    2.780522   3.252721   3.583676   4.868950   4.031369
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.408674   0.000000
    23  O    2.612480   1.197554   0.000000
    24  O    3.612350   1.304237   2.175989   0.000000
    25  H    3.838883   1.905932   2.989404   0.955943   0.000000
    26  H    1.014483   3.291140   3.539443   4.444727   4.554778
    27  H    1.016021   2.801733   2.945715   3.913478   4.127051
    28  H    1.014805   2.433709   2.171554   3.735972   4.182768
    29  C    3.945072   4.961737   4.077403   6.116636   6.786382
    30  N    5.268034   5.497716   4.347198   6.486971   7.335493
    31  O    3.011647   3.749077   2.872923   4.895875   5.574742
    32  O    4.294631   5.664524   4.954527   6.817609   7.380251
    33  H    5.185667   6.591606   5.835552   7.749552   8.329043
    34  H    5.774265   5.998372   4.865472   6.979711   7.828899
    35  H    5.991618   5.986115   4.804167   6.856995   7.743776
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.641356   0.000000
    28  H    1.650289   1.622669   0.000000
    29  C    4.365389   3.690340   3.237171   0.000000
    30  N    5.770779   5.363407   4.302678   2.406425   0.000000
    31  O    3.631411   2.829254   2.272047   1.220975   2.644832
    32  O    4.579087   3.804770   3.837706   1.292417   3.606681
    33  H    5.387448   4.725526   4.699886   1.888137   3.831541
    34  H    6.184038   6.009504   4.771641   3.214203   1.008217
    35  H    6.580942   5.991100   5.061888   2.937322   1.010597
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161445   0.000000
    33  H    2.982710   0.958720   0.000000
    34  H    3.451573   4.385384   4.526171   0.000000
    35  H    3.204769   4.025199   4.176116   1.622074   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.74D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.450734   -1.783347   -0.104450
      2          6           0        3.310522   -0.978866    0.483274
      3          1           0        4.662978   -2.627427    0.541056
      4          1           0        5.355659   -1.189075   -0.144285
      5          1           0        4.218200   -2.145897   -1.098817
      6          1           0        3.577471   -0.618117    1.471896
      7          6           0       -4.246959   -1.343031   -0.205153
      8          6           0       -2.896022   -0.937119    0.358660
      9          1           0       -4.310347   -1.133516   -1.267028
     10          1           0       -5.028042   -0.799488    0.312105
     11          1           0       -4.441557   -2.399477   -0.041206
     12          1           0       -2.857960   -1.243623    1.401864
     13         29           0       -0.541051    0.857869    0.002246
     14         17           0       -0.402491    3.027332    0.461672
     15          8           0       -0.319359    0.050028    2.258994
     16          8           0       -0.865734    1.044901   -2.124528
     17          1           0       -0.766658    1.910594   -2.515963
     18          1           0       -0.243425    0.461203   -2.585505
     19          1           0        0.592881    0.033225    2.584865
     20          1           0       -0.596841   -0.864995    2.139690
     21          7           0        2.101745   -1.832244    0.658000
     22          6           0        2.850656    0.253850   -0.284896
     23          8           0        1.692996    0.559282   -0.310800
     24          8           0        3.750720    0.997124   -0.866673
     25          1           0        4.635055    0.635476   -0.835223
     26          1           0        2.204741   -2.477287    1.434200
     27          1           0        1.892195   -2.376502   -0.173969
     28          1           0        1.288816   -1.247803    0.823541
     29          6           0       -1.726627   -1.661164   -0.278959
     30          7           0       -2.609439    0.499020    0.308517
     31          8           0       -0.635567   -1.122085   -0.377767
     32          8           0       -1.846227   -2.890217   -0.660361
     33          1           0       -2.739006   -3.227983   -0.570897
     34          1           0       -2.931696    0.954560    1.148240
     35          1           0       -3.094218    0.931664   -0.465509
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4992677      0.2815782      0.2163094
 Leave Link  202 at Mon Mar  8 23:23:20 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1969.6040199170 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2582
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.77D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     184
 GePol: Fraction of low-weight points (<1% of avg)   =       7.13%
 GePol: Cavity surface area                          =    342.830 Ang**2
 GePol: Cavity volume                                =    363.899 Ang**3
 Leave Link  301 at Mon Mar  8 23:23:21 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.09D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 23:23:22 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 23:23:22 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001009   -0.001011    0.001773 Ang=  -0.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.001739    0.001712   -0.002969 Ang=   0.44 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.77D-01
 Max alpha theta=  1.418 degrees.
 Max  beta theta=  7.674 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Mon Mar  8 23:23:24 2021, MaxMem=   805306368 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20000172.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2578.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1856   1029.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   2578.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.00D-12 for   2309   2097.
 E= -2901.17406058376    
 DIIS: error= 4.65D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17406058376     IErMin= 1 ErrMin= 4.65D-05
 ErrMax= 4.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.771 Goal=   None    Shift=    0.000
 Gap=   102.413 Goal=   None    Shift=    0.000
 RMSDP=3.87D-05 MaxDP=5.46D-03              OVMax= 3.83D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.46D-05    CP:  1.00D+00
 E= -2901.17406332928     Delta-E=       -0.000002745517 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17406332928     IErMin= 2 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 1.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D+00 0.778D+00
 Coeff:      0.222D+00 0.778D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.65D-06 MaxDP=2.38D-04 DE=-2.75D-06 OVMax= 2.23D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.50D-06    CP:  1.00D+00  1.03D+00
 E= -2901.17406350280     Delta-E=       -0.000000173525 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17406350280     IErMin= 3 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 3.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-01 0.473D+00 0.539D+00
 Coeff:     -0.120D-01 0.473D+00 0.539D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=2.87D-04 DE=-1.74D-07 OVMax= 1.03D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.33D-07    CP:  1.00D+00  1.05D+00  6.88D-01
 E= -2901.17406380986     Delta-E=       -0.000000307061 Rises=F Damp=F
 DIIS: error= 5.08D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17406380986     IErMin= 4 ErrMin= 5.08D-06
 ErrMax= 5.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-08 BMatP= 2.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-01 0.192D+00 0.247D+00 0.574D+00
 Coeff:     -0.137D-01 0.192D+00 0.247D+00 0.574D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.00D-07 MaxDP=5.47D-05 DE=-3.07D-07 OVMax= 2.83D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.00D+00  1.06D+00  6.76D-01  1.02D+00
 E= -2901.17406382026     Delta-E=       -0.000000010399 Rises=F Damp=F
 DIIS: error= 5.14D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17406382026     IErMin= 4 ErrMin= 5.08D-06
 ErrMax= 5.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 6.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-02-0.291D-02 0.913D-02 0.266D+00 0.731D+00
 Coeff:     -0.376D-02-0.291D-02 0.913D-02 0.266D+00 0.731D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=1.51D-05 DE=-1.04D-08 OVMax= 3.66D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.00D+00  1.06D+00  6.87D-01  1.08D+00  1.16D+00
 E= -2901.17406382743     Delta-E=       -0.000000007173 Rises=F Damp=F
 DIIS: error= 4.72D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17406382743     IErMin= 6 ErrMin= 4.72D-06
 ErrMax= 4.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-03-0.230D-01-0.242D-01 0.110D-01 0.245D+00 0.791D+00
 Coeff:      0.293D-03-0.230D-01-0.242D-01 0.110D-01 0.245D+00 0.791D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.06D-05 DE=-7.17D-09 OVMax= 3.75D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.98D-08    CP:  1.00D+00  1.06D+00  6.87D-01  1.14D+00  1.26D+00
                    CP:  1.34D+00
 E= -2901.17406383328     Delta-E=       -0.000000005844 Rises=F Damp=F
 DIIS: error= 4.39D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17406383328     IErMin= 7 ErrMin= 4.39D-06
 ErrMax= 4.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 4.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-02-0.620D-02-0.122D-01-0.147D+00-0.320D+00 0.269D+00
 Coeff-Com:  0.121D+01
 Coeff:      0.214D-02-0.620D-02-0.122D-01-0.147D+00-0.320D+00 0.269D+00
 Coeff:      0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.85D-07 MaxDP=1.91D-05 DE=-5.84D-09 OVMax= 6.91D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.87D-08    CP:  1.00D+00  1.06D+00  6.90D-01  1.18D+00  1.48D+00
                    CP:  2.13D+00  2.12D+00
 E= -2901.17406384231     Delta-E=       -0.000000009029 Rises=F Damp=F
 DIIS: error= 3.72D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17406384231     IErMin= 8 ErrMin= 3.72D-06
 ErrMax= 3.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 3.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.720D-03 0.431D-01 0.445D-01 0.156D-01-0.396D+00-0.141D+01
 Coeff-Com: -0.227D+00 0.293D+01
 Coeff:     -0.720D-03 0.431D-01 0.445D-01 0.156D-01-0.396D+00-0.141D+01
 Coeff:     -0.227D+00 0.293D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=5.61D-07 MaxDP=6.05D-05 DE=-9.03D-09 OVMax= 2.23D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.61D-07    CP:  1.00D+00  1.06D+00  6.90D-01  1.29D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17406386241     Delta-E=       -0.000000020101 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17406386241     IErMin= 9 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-10 BMatP= 2.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-02 0.246D-01 0.280D-01 0.986D-01 0.178D-01-0.802D+00
 Coeff-Com: -0.843D+00 0.128D+01 0.120D+01
 Coeff:     -0.160D-02 0.246D-01 0.280D-01 0.986D-01 0.178D-01-0.802D+00
 Coeff:     -0.843D+00 0.128D+01 0.120D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.04D-07 MaxDP=4.37D-05 DE=-2.01D-08 OVMax= 1.66D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  1.00D+00  1.06D+00  6.87D-01  1.38D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2901.17406386896     Delta-E=       -0.000000006549 Rises=F Damp=F
 DIIS: error= 7.91D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17406386896     IErMin=10 ErrMin= 7.91D-07
 ErrMax= 7.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 9.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-03-0.527D-02-0.617D-02 0.238D-01 0.965D-01 0.187D+00
 Coeff-Com: -0.165D+00-0.454D+00 0.328D+00 0.996D+00
 Coeff:     -0.119D-03-0.527D-02-0.617D-02 0.238D-01 0.965D-01 0.187D+00
 Coeff:     -0.165D+00-0.454D+00 0.328D+00 0.996D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.21D-05 DE=-6.55D-09 OVMax= 5.13D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.17D-08    CP:  1.00D+00  1.06D+00  6.88D-01  1.41D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.28D+00
 E= -2901.17406386965     Delta-E=       -0.000000000689 Rises=F Damp=F
 DIIS: error= 4.28D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17406386965     IErMin=11 ErrMin= 4.28D-07
 ErrMax= 4.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-03-0.838D-02-0.102D-01-0.812D-02 0.401D-01 0.292D+00
 Coeff-Com:  0.957D-01-0.528D+00-0.901D-01 0.511D+00 0.705D+00
 Coeff:      0.332D-03-0.838D-02-0.102D-01-0.812D-02 0.401D-01 0.292D+00
 Coeff:      0.957D-01-0.528D+00-0.901D-01 0.511D+00 0.705D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.32D-08 MaxDP=3.32D-06 DE=-6.89D-10 OVMax= 1.31D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.00D+00  1.06D+00  6.87D-01  1.41D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.37D+00  1.39D+00
                    CP:  1.26D+00
 E= -2901.17406386981     Delta-E=       -0.000000000164 Rises=F Damp=F
 DIIS: error= 4.05D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17406386981     IErMin=12 ErrMin= 4.05D-07
 ErrMax= 4.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 1.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-04 0.186D-02 0.177D-02-0.688D-02-0.383D-01-0.500D-01
 Coeff-Com:  0.551D-01 0.144D+00-0.112D+00-0.325D+00 0.180D-01 0.131D+01
 Coeff:      0.574D-04 0.186D-02 0.177D-02-0.688D-02-0.383D-01-0.500D-01
 Coeff:      0.551D-01 0.144D+00-0.112D+00-0.325D+00 0.180D-01 0.131D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=2.36D-06 DE=-1.64D-10 OVMax= 7.27D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.00D+00  1.06D+00  6.86D-01  1.42D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.44D+00
                    CP:  1.52D+00  1.75D+00
 E= -2901.17406386997     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 3.70D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17406386997     IErMin=13 ErrMin= 3.70D-07
 ErrMax= 3.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 4.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-03 0.442D-02 0.543D-02 0.255D-02-0.242D-01-0.150D+00
 Coeff-Com: -0.350D-01 0.268D+00 0.332D-01-0.280D+00-0.335D+00 0.182D+00
 Coeff-Com:  0.133D+01
 Coeff:     -0.150D-03 0.442D-02 0.543D-02 0.255D-02-0.242D-01-0.150D+00
 Coeff:     -0.350D-01 0.268D+00 0.332D-01-0.280D+00-0.335D+00 0.182D+00
 Coeff:      0.133D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=2.18D-06 DE=-1.56D-10 OVMax= 7.43D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.89D-09    CP:  1.00D+00  1.06D+00  6.86D-01  1.42D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.41D+00  1.47D+00
                    CP:  1.73D+00  2.40D+00  1.88D+00
 E= -2901.17406387002     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 3.04D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17406387002     IErMin=14 ErrMin= 3.04D-07
 ErrMax= 3.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 2.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03-0.326D-03 0.318D-03 0.791D-02 0.348D-01-0.271D-02
 Coeff-Com: -0.676D-01-0.650D-01 0.135D+00 0.256D+00-0.138D+00-0.139D+01
 Coeff-Com:  0.388D+00 0.184D+01
 Coeff:     -0.133D-03-0.326D-03 0.318D-03 0.791D-02 0.348D-01-0.271D-02
 Coeff:     -0.676D-01-0.650D-01 0.135D+00 0.256D+00-0.138D+00-0.139D+01
 Coeff:      0.388D+00 0.184D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.69D-08 MaxDP=3.74D-06 DE=-5.09D-11 OVMax= 1.45D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00  1.06D+00  6.85D-01  1.42D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  1.50D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2901.17406387017     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 1.84D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.17406387017     IErMin=15 ErrMin= 1.84D-07
 ErrMax= 1.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-12 BMatP= 1.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.846D-04-0.419D-02-0.476D-02 0.251D-03 0.353D-01 0.128D+00
 Coeff-Com:  0.109D-01-0.257D+00 0.105D-01 0.331D+00 0.260D+00-0.669D+00
 Coeff-Com: -0.103D+01 0.664D+00 0.153D+01
 Coeff:      0.846D-04-0.419D-02-0.476D-02 0.251D-03 0.353D-01 0.128D+00
 Coeff:      0.109D-01-0.257D+00 0.105D-01 0.331D+00 0.260D+00-0.669D+00
 Coeff:     -0.103D+01 0.664D+00 0.153D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.96D-08 MaxDP=3.91D-06 DE=-1.56D-10 OVMax= 1.59D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.48D-08    CP:  1.00D+00  1.06D+00  6.85D-01  1.42D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.47D+00  1.53D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17406387012     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 6.38D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2901.17406387017     IErMin=16 ErrMin= 6.38D-08
 ErrMax= 6.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 8.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-04-0.844D-03-0.103D-02-0.179D-02 0.818D-03 0.247D-01
 Coeff-Com:  0.190D-01-0.387D-01-0.292D-01 0.117D-01 0.957D-01 0.175D+00
 Coeff-Com: -0.330D+00-0.286D+00 0.369D+00 0.992D+00
 Coeff:      0.426D-04-0.844D-03-0.103D-02-0.179D-02 0.818D-03 0.247D-01
 Coeff:      0.190D-01-0.387D-01-0.292D-01 0.117D-01 0.957D-01 0.175D+00
 Coeff:     -0.330D+00-0.286D+00 0.369D+00 0.992D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=9.02D-07 DE= 5.46D-11 OVMax= 4.07D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.11D-09    CP:  1.00D+00  1.06D+00  6.85D-01  1.43D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.54D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00
 E= -2901.17406387017     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 4.62D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2901.17406387017     IErMin=17 ErrMin= 4.62D-08
 ErrMax= 4.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-05 0.635D-03 0.728D-03-0.738D-03-0.701D-02-0.212D-01
 Coeff-Com:  0.496D-02 0.431D-01-0.117D-01-0.677D-01-0.241D-01 0.205D+00
 Coeff-Com:  0.108D+00-0.236D+00-0.209D+00 0.334D+00 0.881D+00
 Coeff:     -0.495D-05 0.635D-03 0.728D-03-0.738D-03-0.701D-02-0.212D-01
 Coeff:      0.496D-02 0.431D-01-0.117D-01-0.677D-01-0.241D-01 0.205D+00
 Coeff:      0.108D+00-0.236D+00-0.209D+00 0.334D+00 0.881D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=3.17D-09 MaxDP=2.73D-07 DE=-5.18D-11 OVMax= 9.87D-07

 Error on total polarization charges =  0.01211
 SCF Done:  E(UBHandHLYP) =  -2901.17406387     A.U. after   17 cycles
            NFock= 17  Conv=0.32D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896884841373D+03 PE=-1.079141506136D+04 EE= 3.023752136200D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Mon Mar  8 23:44:01 2021, MaxMem=   805306368 cpu:      4947.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Mon Mar  8 23:44:09 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Mar  8 23:44:09 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Mar  8 23:46:35 2021, MaxMem=   805306368 cpu:       584.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.31559262D+00-7.68767756D+00 6.35960556D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000256185   -0.000359479   -0.000492871
      2        6          -0.000319018   -0.000079438   -0.000068544
      3        1          -0.000155572   -0.000023278   -0.000364111
      4        1          -0.000357000   -0.000331941    0.000020865
      5        1          -0.000108812   -0.000403182   -0.000290629
      6        1          -0.000374948    0.000095478    0.000374893
      7        6           0.000992070    0.000479658   -0.000209425
      8        6           0.000419017    0.000328843   -0.000417419
      9        1           0.000758808    0.000124639   -0.000133973
     10        1          -0.000181096   -0.000403961   -0.000395189
     11        1           0.001219685   -0.000221745    0.000030815
     12        1           0.000074377    0.000359657    0.000166558
     13       29           0.004372216    0.000313010    0.003452333
     14       17           0.000246907   -0.000687765    0.000847708
     15        8          -0.015608391   -0.000457968   -0.009032999
     16        8          -0.016524298    0.000748176   -0.009409577
     17        1          -0.000303064   -0.000282925    0.000119530
     18        1           0.014495683   -0.001761038    0.003232056
     19        1           0.014044974    0.009679430    0.001526639
     20        1           0.000327471   -0.010101529    0.012117953
     21        7          -0.000381747   -0.000148750   -0.000310336
     22        6          -0.007633305   -0.004243019   -0.001633432
     23        8           0.008964674    0.003451756   -0.000138632
     24        8           0.002729874    0.003338598    0.000650282
     25        1          -0.000980240   -0.000538760    0.000670344
     26        1          -0.000570448   -0.000163064   -0.000277604
     27        1          -0.000933195    0.000057328    0.000202342
     28        1          -0.001972211    0.001960834   -0.000832316
     29        6           0.000102903    0.003287325    0.000240351
     30        7           0.000624076   -0.000053922    0.000372654
     31        8          -0.001527444   -0.002561945    0.000338645
     32        8           0.000476411   -0.001802783    0.000028211
     33        1          -0.000904155   -0.000222119   -0.000057908
     34        1           0.000274760    0.000806087   -0.001044540
     35        1          -0.001032774   -0.000182210    0.000717327
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016524298 RMS     0.004049884
 Leave Link  716 at Mon Mar  8 23:46:35 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  11 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points    8    9   11
 ITU=  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00825  -0.00142  -0.00053  -0.00043  -0.00024
     Eigenvalues ---    0.00017   0.00067   0.00112   0.00159   0.00200
     Eigenvalues ---    0.00203   0.00238   0.00332   0.00386   0.00417
     Eigenvalues ---    0.00530   0.00570   0.00639   0.00789   0.00929
     Eigenvalues ---    0.01084   0.01378   0.01506   0.01676   0.01715
     Eigenvalues ---    0.01832   0.01941   0.02241   0.02409   0.02790
     Eigenvalues ---    0.03041   0.03335   0.03462   0.04172   0.04293
     Eigenvalues ---    0.04839   0.04972   0.05051   0.05522   0.05856
     Eigenvalues ---    0.06042   0.06587   0.07064   0.07391   0.08318
     Eigenvalues ---    0.08586   0.08661   0.08864   0.09453   0.09988
     Eigenvalues ---    0.11192   0.11463   0.12102   0.12717   0.13327
     Eigenvalues ---    0.14615   0.15163   0.15496   0.16165   0.17018
     Eigenvalues ---    0.17174   0.17342   0.18177   0.21877   0.22674
     Eigenvalues ---    0.24761   0.26244   0.28577   0.28751   0.31091
     Eigenvalues ---    0.31961   0.34220   0.48600   0.52459   0.53506
     Eigenvalues ---    0.54658   0.72193   0.73460   0.80237   0.81667
     Eigenvalues ---    0.83611   0.86734   0.88416   0.90527   0.93593
     Eigenvalues ---    0.94524   0.95569   0.96742   0.99879   1.02333
     Eigenvalues ---    1.11864   1.14878   1.16396   1.24767   1.28407
     Eigenvalues ---    1.31855   1.62979   1.89309   1.98378
 Eigenvalue     1 is  -8.25D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z15       Z25       Z23       X18
   1                    0.54496  -0.30674   0.26476  -0.25237   0.24533
                          X16       Z16       Y16       Z20       Y25
   1                    0.20498   0.16253   0.15801  -0.15201  -0.14519
 Eigenvalue     2 is  -1.42D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z23       Y6        Z22       Z24
   1                    0.39117   0.37772   0.23287   0.20398   0.18850
                          Z28       Y26       X18       X14       Z18
   1                   -0.18249   0.17871   0.17576   0.17177  -0.15663
 Eigenvalue     3 is  -5.32D-04 should be greater than     0.000000 Eigenvector:
                          Y19       Y15       X26       Y20       X6
   1                    0.24733   0.22136   0.21492   0.20137   0.19895
                          Z17       X28       X21       Y17       Z4
   1                   -0.19823   0.18665   0.17882   0.17508   0.17464
 Eigenvalue     4 is  -4.28D-04 should be greater than     0.000000 Eigenvector:
                          Y18       X17       Y9        X11       Z11
   1                    0.24608  -0.21938  -0.21130   0.20853  -0.20780
                          Z10       X25       X12       X24       X19
   1                   -0.19774   0.18496   0.17383   0.17118  -0.16544
 Eigenvalue     5 is  -2.41D-04 should be greater than     0.000000 Eigenvector:
                          X17       X18       X16       Z4        X27
   1                    0.47269   0.34006   0.29591   0.22684  -0.21248
                          Z3        Z1        Y18       X5        Z17
   1                    0.19699   0.16192  -0.16168  -0.16149   0.15875
 RFO step:  Lambda=-1.27058627D-02 EMin=-8.24586169D-03
 Quartic linear search produced a step of  1.50131.
 Maximum step size (   0.714) exceeded in Quadratic search.
    -- Step size scaled by   0.594
 TrRot=  0.001690  0.010981 -0.001354  1.768545 -0.001127 -1.767556
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.83936  -0.00026   0.01937   0.02228   0.04630  -7.79306
    Y1       -3.05968  -0.00036  -0.00671  -0.02338  -0.02633  -3.08601
    Z1       -0.42772  -0.00049  -0.00383  -0.01042  -0.01730  -0.44502
    X2       -5.23770  -0.00032   0.01867   0.02886   0.05239  -5.18531
    Y2       -3.02293  -0.00008   0.00016  -0.01079  -0.00560  -3.02852
    Z2        0.76281  -0.00007  -0.00051  -0.01853  -0.02260   0.74021
    X3       -9.12277  -0.00016   0.01365   0.02410   0.04158  -9.08118
    Y3       -1.94898  -0.00002  -0.01787  -0.03498  -0.05165  -2.00063
    Z3        0.71785  -0.00036   0.00122   0.00426   0.00392   0.72177
    X4       -8.58790  -0.00036   0.02689   0.02666   0.06008  -8.52781
    Y4       -4.96480  -0.00033  -0.00935  -0.02538  -0.03164  -4.99644
    Z4       -0.46429   0.00002  -0.01718  -0.01383  -0.03601  -0.50030
    X5       -7.81698  -0.00011   0.01810   0.00471   0.02627  -7.79072
    Y5       -2.30787  -0.00040   0.00490  -0.00962   0.00114  -2.30673
    Z5       -2.33237  -0.00029   0.00077  -0.00526  -0.00669  -2.33906
    X6       -5.31484  -0.00037   0.02108   0.04298   0.07015  -5.24469
    Y6       -3.80980   0.00010  -0.01642  -0.04219  -0.05571  -3.86551
    Z6        2.65605   0.00037  -0.00675  -0.02876  -0.03998   2.61607
    X7        6.07579   0.00099  -0.00360   0.02727   0.01968   6.09547
    Y7        5.72926   0.00048  -0.04778  -0.04068  -0.07091   5.65834
    Z7       -0.47552  -0.00021  -0.00059  -0.01046  -0.00751  -0.48303
    X8        4.39862   0.00042  -0.02690  -0.00528  -0.03393   4.36469
    Y8        3.66589   0.00033  -0.03623  -0.01983  -0.04140   3.62448
    Z8        0.60636  -0.00042  -0.01257  -0.01942  -0.03031   0.57605
    X9        6.46321   0.00076  -0.00431   0.02641   0.01795   6.48117
    Y9        5.41001   0.00012  -0.04132  -0.02708  -0.04827   5.36174
    Z9       -2.46192  -0.00013  -0.00175  -0.01239  -0.01101  -2.47293
   X10        7.84315  -0.00018  -0.00423   0.02635   0.01836   7.86150
   Y10        5.77311  -0.00040  -0.06868  -0.07744  -0.12797   5.64514
   Z10        0.55583  -0.00040   0.00287  -0.00701  -0.00100   0.55483
   X11        5.21752   0.00122   0.01291   0.05827   0.06539   5.28291
   Y11        7.58133  -0.00022  -0.04035  -0.02825  -0.05214   7.52919
   Z11       -0.25186   0.00003   0.00711   0.00571   0.01861  -0.23325
   X12        3.94588   0.00007  -0.02241   0.01485  -0.00936   3.93652
   Y12        4.16123   0.00036  -0.03932  -0.02374  -0.05097   4.11026
   Z12        2.54972   0.00017  -0.01078  -0.01418  -0.02265   2.52707
   X13        2.73558   0.00437  -0.07449   0.04035  -0.03080   2.70478
   Y13       -1.69082   0.00031  -0.01147   0.04721   0.04934  -1.64148
   Z13        0.05479   0.00345  -0.01579   0.00381  -0.01575   0.03904
   X14        4.85498   0.00025  -0.07731   0.00916  -0.06112   4.79385
   Y14       -5.16101  -0.00069  -0.00960   0.02813   0.03299  -5.12802
   Z14        1.10156   0.00085   0.01242   0.02377   0.02810   1.12966
   X15        1.38350  -0.01561   0.00336  -0.06123  -0.05478   1.32872
   Y15       -0.54766  -0.00046   0.06933   0.07625   0.15292  -0.39474
   Z15        4.24504  -0.00903   0.03424   0.20366   0.23581   4.48085
   X16        3.56382  -0.01652   0.06325  -0.14563  -0.07987   3.48395
   Y16       -1.75595   0.00075   0.05534  -0.05622   0.01810  -1.73785
   Z16       -3.94067  -0.00941  -0.03280  -0.15186  -0.18872  -4.12939
   X17        4.37528  -0.00030   0.03707   0.02096   0.06186   4.43714
   Y17       -3.22357  -0.00028   0.04561  -0.03840   0.02771  -3.19586
   Z17       -4.60856   0.00012  -0.04078   0.00321  -0.04345  -4.65201
   X18        1.99468   0.01450   0.07637  -0.16841  -0.08960   1.90508
   Y18       -1.56145  -0.00176   0.09781  -0.39259  -0.27648  -1.83792
   Z18       -4.86720   0.00323  -0.05392  -0.00144  -0.05918  -4.92639
   X19       -0.06230   0.01404  -0.00820  -0.00039  -0.00448  -0.06678
   Y19       -1.49549   0.00968   0.07653   0.09287   0.17475  -1.32075
   Z19        4.84776   0.00153   0.09542   0.09349   0.18610   5.03386
   X20        0.82350   0.00033  -0.00462  -0.04620  -0.04950   0.77400
   Y20        1.15914  -0.01010   0.06008   0.09764   0.16478   1.32392
   Z20        3.94679   0.01212   0.03454   0.25549   0.28997   4.23675
   X21       -4.30967  -0.00038  -0.00121  -0.01429  -0.01320  -4.32286
   Y21       -0.37877  -0.00015   0.00545   0.00099   0.01196  -0.36680
   Z21        1.03609  -0.00031   0.02131   0.02051   0.04100   1.07709
   X22       -3.14204  -0.00763   0.03170   0.05249   0.09010  -3.05194
   Y22       -4.47105  -0.00424   0.02463   0.03729   0.07057  -4.40048
   Z22       -0.57887  -0.00163  -0.00792  -0.03805  -0.05152  -0.63039
   X23       -1.02071   0.00896   0.02382   0.05711   0.08603  -0.93468
   Y23       -3.68286   0.00345   0.05347   0.04463   0.10880  -3.57405
   Z23       -0.58823  -0.00014  -0.02097   0.02691   0.00083  -0.58740
   X24       -3.68953   0.00273   0.05848   0.07108   0.13733  -3.55220
   Y24       -6.63397   0.00334   0.01577   0.07608   0.10125  -6.53272
   Z24       -1.62604   0.00065   0.00408  -0.12319  -0.12690  -1.75295
   X25       -5.45029  -0.00098   0.07173   0.06953   0.14950  -5.30080
   Y25       -7.03735  -0.00054  -0.02618   0.06874   0.05019  -6.98716
   Z25       -1.60760   0.00067   0.05314  -0.16181  -0.11658  -1.72417
   X26       -5.21545  -0.00057  -0.02197  -0.03204  -0.05227  -5.26772
   Y26        0.55184  -0.00016  -0.00789  -0.04007  -0.04496   0.50688
   Z26        2.44633  -0.00028   0.01738   0.03686   0.05460   2.50093
   X27       -4.52988  -0.00093   0.00708  -0.03638  -0.02839  -4.55827
   Y27        0.63832   0.00006   0.01136   0.02303   0.04143   0.67975
   Z27       -0.57743   0.00020   0.02331   0.03782   0.06152  -0.51592
   X28       -2.42824  -0.00197  -0.00510  -0.01397  -0.01673  -2.44497
   Y28       -0.38487   0.00196   0.01981   0.03673   0.06349  -0.32138
   Z28        1.40726  -0.00083   0.04099   0.01760   0.05741   1.46467
   X29        1.84229   0.00010  -0.02696  -0.01821  -0.04706   1.79524
   Y29        3.47018   0.00329  -0.00432  -0.00324   0.00594   3.47612
   Z29       -0.67200   0.00024  -0.01612   0.00851  -0.00554  -0.67754
   X30        5.52129   0.00062  -0.05580  -0.03001  -0.08502   5.43626
   Y30        1.13474  -0.00005  -0.05022  -0.04031  -0.07480   1.05993
   Z30        0.62812   0.00037  -0.02189  -0.03452  -0.05781   0.57031
   X31        0.74972  -0.00153  -0.04450  -0.03021  -0.07463   0.67509
   Y31        1.44385  -0.00256   0.00683  -0.00089   0.01848   1.46233
   Z31       -0.82677   0.00034  -0.03075   0.04387   0.01322  -0.81355
   X32        0.71210   0.00048  -0.00834  -0.01509  -0.02748   0.68462
   Y32        5.47348  -0.00180   0.01073  -0.00547   0.01857   5.49205
   Z32       -1.49319   0.00003  -0.00509   0.00562   0.00507  -1.48812
   X33        1.71804  -0.00090   0.00380  -0.02045  -0.02216   1.69588
   Y33        6.97263  -0.00022   0.00124  -0.00149   0.01389   6.98652
   Z33       -1.34166  -0.00006   0.00284   0.00103   0.00984  -1.33182
   X34        6.46571   0.00027  -0.05495  -0.00682  -0.06032   6.40539
   Y34        0.83432   0.00081  -0.06304  -0.03696  -0.08510   0.74922
   Z34        2.25533  -0.00104  -0.02493  -0.04639  -0.07327   2.18206
   X35        6.78541  -0.00103  -0.06242  -0.04049  -0.10225   6.68316
   Y35        0.94787  -0.00018  -0.06231  -0.03860  -0.08238   0.86549
   Z35       -0.79111   0.00072  -0.02672  -0.04360  -0.07221  -0.86332
         Item               Value     Threshold  Converged?
 Maximum Force            0.016524     0.000450     NO 
 RMS     Force            0.004050     0.000300     NO 
 Maximum Displacement     0.289966     0.001800     NO 
 RMS     Displacement     0.080518     0.001200     NO 
 Predicted change in Energy=-5.756440D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Mar  8 23:46:35 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.123910   -1.633045   -0.235495
      2          6           0       -2.743949   -1.602625    0.391703
      3          1           0       -4.805556   -1.058686    0.381943
      4          1           0       -4.512724   -2.644001   -0.264747
      5          1           0       -4.122669   -1.220670   -1.237777
      6          1           0       -2.775369   -2.045542    1.384365
      7          6           0        3.225583    2.994267   -0.255610
      8          6           0        2.309695    1.917994    0.304831
      9          1           0        3.429685    2.837311   -1.308617
     10          1           0        4.160128    2.987278    0.293603
     11          1           0        2.795598    3.984275   -0.123431
     12          1           0        2.083116    2.175054    1.337266
     13         29           0        1.431307   -0.868632    0.020657
     14         17           0        2.536798   -2.713630    0.597788
     15          8           0        0.703127   -0.208889    2.371164
     16          8           0        1.843625   -0.919630   -2.185178
     17          1           0        2.348032   -1.691176   -2.461737
     18          1           0        1.008125   -0.972588   -2.606931
     19          1           0       -0.035337   -0.698910    2.663806
     20          1           0        0.409582    0.700586    2.241993
     21          7           0       -2.287561   -0.194104    0.569973
     22          6           0       -1.615019   -2.328635   -0.333589
     23          8           0       -0.494609   -1.891308   -0.310837
     24          8           0       -1.879744   -3.456966   -0.927619
     25          1           0       -2.805060   -3.697445   -0.912393
     26          1           0       -2.787556    0.268232    1.323436
     27          1           0       -2.412132    0.359710   -0.273012
     28          1           0       -1.293822   -0.170067    0.775072
     29          6           0        0.949998    1.839483   -0.358540
     30          7           0        2.876747    0.560893    0.301794
     31          8           0        0.357242    0.773831   -0.430510
     32          8           0        0.362285    2.906268   -0.787477
     33          1           0        0.897423    3.697109   -0.704768
     34          1           0        3.389586    0.396471    1.154694
     35          1           0        3.536574    0.457998   -0.456851
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516112   0.000000
     3  H    1.084324   2.132180   0.000000
     4  H    1.083543   2.154984   1.737004   0.000000
     5  H    1.083800   2.168401   1.765239   1.767711   0.000000
     6  H    2.147712   1.087447   2.469898   2.469034   3.061252
     7  C    8.684899   7.562125   9.018431   9.574526   8.528022
     8  C    7.368385   6.159677   7.713194   8.226884   7.321622
     9  H    8.842651   7.792167   9.265851   9.706509   8.573814
    10  H    9.500138   8.291147   9.836724  10.355744   9.415768
    11  H    8.913273   7.884503   9.135885   9.867400   8.729011
    12  H    7.449991   6.202056   7.669649   8.324352   7.528184
    13  Cu   5.613411   4.255489   6.250209   6.210064   5.705632
    14  Cl   6.799049   5.400286   7.529648   7.102435   7.067300
    15  O    5.667731   4.212255   5.918170   6.331105   6.110357
    16  O    6.318362   5.305905   7.128889   6.860371   6.048542
    17  H    6.844383   5.837656   7.724014   7.266678   6.602229
    18  H    5.691897   4.844255   6.537559   6.225690   5.316124
    19  H    5.098528   3.649072   5.300125   5.692697   5.674580
    20  H    5.668892   4.321240   5.809690   6.457485   6.028377
    21  N    2.468098   1.491308   2.668924   3.413225   2.772980
    22  C    2.605380   1.525654   3.507746   2.915628   2.886772
    23  O    3.639259   2.374116   4.444937   4.088266   3.804181
    24  O    2.973551   2.434345   4.003383   2.834236   3.182441
    25  H    2.541516   2.468334   3.555325   2.108389   2.824249
    26  H    2.798386   2.090486   2.592189   3.738935   3.249487
    27  H    2.627293   2.098263   2.858198   3.665357   2.520776
    28  H    3.342297   2.074141   3.643689   4.190812   3.627355
    29  C    6.149645   5.104529   6.486455   7.067656   5.989119
    30  N    7.356035   6.023381   7.851576   8.074441   7.384854
    31  O    5.090364   3.992613   5.538292   5.951942   4.969840
    32  O    6.405934   5.600827   6.617778   7.405704   6.111399
    33  H    7.337884   6.522960   7.504831   8.347034   7.047692
    34  H    7.905959   6.496059   8.359125   8.585207   8.048170
    35  H    7.943833   6.664171   8.520273   8.628470   7.879834
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.006286   0.000000
     8  C    6.537039   1.520299   0.000000
     9  H    8.342488   1.084028   2.168580   0.000000
    10  H    8.638296   1.084001   2.137194   1.767243   0.000000
    11  H    8.346724   1.087417   2.165416   1.766992   1.740651
    12  H    6.435877   2.124522   1.087814   3.041797   2.462300
    13  Cu   4.576127   4.268225   2.935576   4.415258   4.731702
    14  Cl   5.411485   5.812298   4.646433   5.936714   5.935325
    15  O    4.055489   4.850045   3.372599   5.500386   5.146125
    16  O    5.945118   4.577295   3.803877   4.171157   5.174406
    17  H    6.416176   5.252663   4.547690   4.796546   5.723943
    18  H    5.603258   5.116813   4.304406   4.697330   5.833418
    19  H    3.310311   5.726792   4.232271   6.347549   6.066941
    20  H    4.291929   4.407817   2.974072   5.127713   4.805390
    21  N    2.080628   6.421998   5.066164   6.738359   7.195156
    22  C    2.092348   7.195193   5.817630   7.286064   7.874302
    23  O    2.845938   6.140987   4.770110   6.225390   6.769972
    24  O    2.852987   8.254355   6.925354   8.243368   8.916262
    25  H    2.829269   9.032111   7.692562   9.040580   9.729019
    26  H    2.314607   6.788409   5.453552   7.223708   7.531539
    27  H    2.943481   6.222943   5.005776   6.429449   7.100688
    28  H    2.466500   5.612516   4.191236   5.974747   6.320302
    29  C    5.657693   2.553901   1.514926   2.836751   3.470974
    30  N    6.317585   2.520654   1.470810   2.842753   2.744901
    31  O    4.588669   3.631571   2.379477   3.803805   4.459331
    32  O    6.251575   2.913606   2.441767   3.112119   3.949545
    33  H    7.129650   2.473067   2.485770   2.741576   3.485090
    34  H    6.634971   2.960473   2.050235   3.468027   2.836810
    35  H    7.035511   2.563177   2.053529   2.529439   2.710952
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.431984   0.000000
    13  Cu   5.043090   3.379695   0.000000
    14  Cl   6.741593   4.965067   2.226928   0.000000
    15  O    5.308866   2.942193   2.547624   3.575045   0.000000
    16  O    5.404196   4.694895   2.244619   3.382872   4.750383
    17  H    6.154571   5.426817   2.771145   3.231367   5.315997
    18  H    5.825232   5.159452   2.663477   3.954528   5.045562
    19  H    6.141262   3.808834   3.027554   3.865670   0.933321
    20  H    4.697969   2.406927   2.905288   4.345726   0.964364
    21  N    6.616507   5.030354   3.819256   5.442722   3.491234
    22  C    7.703931   6.062275   3.396646   4.272385   4.145216
    23  O    6.736695   5.088831   2.205653   3.269747   3.385001
    24  O    8.824829   7.249387   4.308336   4.731307   5.301245
    25  H    9.539322   7.965016   5.178762   5.637729   5.937941
    26  H    6.861050   5.230641   4.559441   6.145471   3.675628
    27  H    6.346676   5.108397   4.045626   5.890299   4.125506
    28  H    5.898239   4.149622   2.912639   4.601608   2.556720
    29  C    2.839304   2.066959   2.776569   4.915621   3.421703
    30  N    3.450645   2.075469   2.052285   3.305401   3.098303
    31  O    4.043121   2.840264   2.013667   4.239133   2.989105
    32  O    2.743003   2.830276   4.005716   6.183099   4.449425
    33  H    2.005863   2.809346   4.653737   6.744018   4.975532
    34  H    3.854707   2.214397   2.592562   3.272632   3.010535
    35  H    3.618681   2.877443   2.533793   3.488701   4.058427
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.962390   0.000000
    18  H    0.937412   1.527352   0.000000
    19  H    5.204984   5.739009   5.379998   0.000000
    20  H    4.927618   5.621672   5.164284   1.527897   0.000000
    21  N    5.018361   5.737701   4.643307   3.116324   3.297075
    22  C    4.168441   4.543253   3.726639   3.759757   4.461930
    23  O    3.150341   3.570299   2.893839   3.237474   3.748655
    24  O    4.677928   4.831731   4.163173   4.889482   5.707249
    25  H    5.562959   5.742817   4.983642   5.426949   6.294979
    26  H    5.930365   6.673910   5.603090   3.210399   3.354455
    27  H    4.837826   5.626350   4.349754   3.923611   3.795196
    28  H    4.378185   5.104294   4.169047   2.330402   2.410701
    29  C    3.427518   4.340909   3.600887   4.068033   2.889966
    30  N    3.073160   3.603950   3.782062   3.955558   3.141781
    31  O    2.855872   3.763694   2.865386   3.449329   2.674019
    32  O    4.334216   5.280419   4.332787   5.006671   3.747660
    33  H    4.939756   5.850199   5.043466   5.616254   4.230902
    34  H    3.908562   4.303682   4.657843   3.899663   3.186711
    35  H    2.784071   3.170355   3.614205   4.882159   4.137715
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.413495   0.000000
    23  O    2.621259   1.202952   0.000000
    24  O    3.613220   1.302337   2.179520   0.000000
    25  H    3.839090   1.903904   2.993691   0.956176   0.000000
    26  H    1.015606   3.296102   3.548530   4.446174   4.552563
    27  H    1.016293   2.804686   2.957263   3.908832   4.125980
    28  H    1.014968   2.447798   2.186461   3.747822   4.192109
    29  C    3.934387   4.894195   4.000995   6.031887   6.713031
    30  N    5.226090   5.378573   4.213626   6.346562   7.203515
    31  O    2.988787   3.677568   2.800524   4.811535   5.497697
    32  O    4.298449   5.614264   4.896752   6.748116   7.325073
    33  H    5.187545   6.539092   5.772636   7.677441   8.272298
    34  H    5.737654   5.889589   4.740114   6.852068   7.707570
    35  H    5.949803   5.858279   4.668082   6.699632   7.595495
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.642546   0.000000
    28  H    1.650469   1.621654   0.000000
    29  C    4.389440   3.674365   3.218399   0.000000
    30  N    5.763136   5.323825   4.260510   2.404828   0.000000
    31  O    3.636167   2.804591   2.251751   1.221537   2.632398
    32  O    4.619165   3.800923   3.827282   1.291287   3.606912
    33  H    5.426774   4.719935   4.684712   1.890347   3.842752
    34  H    6.180776   5.974916   4.732799   3.213059   1.008700
    35  H    6.572675   5.952358   5.024423   2.934032   1.010693
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.162114   0.000000
    33  H    2.985392   0.958458   0.000000
    34  H    3.442439   4.385847   4.534610   0.000000
    35  H    3.195090   4.022369   4.185502   1.619403   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.54D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.440272   -1.746226   -0.119418
      2          6           0        3.290396   -0.954212    0.471426
      3          1           0        4.659934   -2.587394    0.528613
      4          1           0        5.341542   -1.146182   -0.160954
      5          1           0        4.210031   -2.115817   -1.111897
      6          1           0        3.562993   -0.577415    1.454409
      7          6           0       -4.231705   -1.286017   -0.231168
      8          6           0       -2.867524   -0.916777    0.329172
      9          1           0       -4.298530   -1.075591   -1.292475
     10          1           0       -4.995598   -0.722940    0.292732
     11          1           0       -4.453193   -2.337667   -0.065485
     12          1           0       -2.839945   -1.222570    1.372757
     13         29           0       -0.539334    0.841852    0.006124
     14         17           0       -0.382156    3.004801    0.512239
     15          8           0       -0.346166   -0.037600    2.389323
     16          8           0       -0.827221    1.047106   -2.210474
     17          1           0       -0.791332    1.958490   -2.517537
     18          1           0       -0.110721    0.594363   -2.610965
     19          1           0        0.537103   -0.053602    2.690436
     20          1           0       -0.630288   -0.953615    2.288387
     21          7           0        2.103166   -1.834809    0.668995
     22          6           0        2.793983    0.265054   -0.299668
     23          8           0        1.626481    0.554922   -0.296903
     24          8           0        3.666632    1.013482   -0.911566
     25          1           0        4.560874    0.676706   -0.877152
     26          1           0        2.237966   -2.475212    1.445634
     27          1           0        1.892619   -2.387054   -0.157775
     28          1           0        1.276050   -1.274491    0.848111
     29          6           0       -1.706119   -1.659064   -0.299438
     30          7           0       -2.547206    0.517910    0.280694
     31          8           0       -0.606374   -1.133414   -0.379473
     32          8           0       -1.838206   -2.883200   -0.688624
     33          1           0       -2.732375   -3.217389   -0.602477
     34          1           0       -2.878546    0.976526    1.115776
     35          1           0       -3.019942    0.956898   -0.497323
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4943530      0.2836251      0.2204590
 Leave Link  202 at Mon Mar  8 23:46:35 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1970.3989769726 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2593
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.92D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.94%
 GePol: Cavity surface area                          =    344.058 Ang**2
 GePol: Cavity volume                                =    364.936 Ang**3
 Leave Link  301 at Mon Mar  8 23:46:35 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.08D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Mon Mar  8 23:46:37 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar  8 23:46:37 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.005237    0.000548   -0.000078 Ang=  -0.60 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.76559123764    
 Leave Link  401 at Mon Mar  8 23:46:48 2021, MaxMem=   805306368 cpu:        45.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20170947.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    648.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.05D-15 for   1814   1294.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2580.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.98D-13 for   1701   1668.
 E= -2901.16368385584    
 DIIS: error= 1.98D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.16368385584     IErMin= 1 ErrMin= 1.98D-03
 ErrMax= 1.98D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 3.97D-02
 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=     0.423 Goal=   None    Shift=    0.000
 GapD=    0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.28D-03 MaxDP=1.38D-01              OVMax= 2.16D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.26D-03    CP:  9.84D-01
 E= -2901.17463837575     Delta-E=       -0.010954519909 Rises=F Damp=F
 DIIS: error= 6.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17463837575     IErMin= 2 ErrMin= 6.33D-04
 ErrMax= 6.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 3.97D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03
 Coeff-Com: -0.573D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.569D-01 0.106D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=1.25D-02 DE=-1.10D-02 OVMax= 1.12D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  9.82D-01  1.07D+00
 E= -2901.17500032285     Delta-E=       -0.000361947107 Rises=F Damp=F
 DIIS: error= 6.29D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17500032285     IErMin= 3 ErrMin= 6.29D-04
 ErrMax= 6.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.44D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-03
 Coeff-Com: -0.556D-01 0.543D+00 0.513D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.553D-01 0.539D+00 0.516D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.46D-05 MaxDP=4.16D-03 DE=-3.62D-04 OVMax= 3.65D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.76D-05    CP:  9.82D-01  1.08D+00  8.10D-01
 E= -2901.17521555955     Delta-E=       -0.000215236695 Rises=F Damp=F
 DIIS: error= 5.22D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17521555955     IErMin= 4 ErrMin= 5.22D-04
 ErrMax= 5.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 1.32D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03
 Coeff-Com: -0.166D-01 0.968D-01 0.222D+00 0.698D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.165D-01 0.963D-01 0.221D+00 0.699D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=1.14D-03 DE=-2.15D-04 OVMax= 4.20D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  9.82D-01  1.08D+00  8.55D-01  1.14D+00
 E= -2901.17527942576     Delta-E=       -0.000063866210 Rises=F Damp=F
 DIIS: error= 5.18D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17527942576     IErMin= 5 ErrMin= 5.18D-04
 ErrMax= 5.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-05 BMatP= 1.35D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03
 Coeff-Com: -0.866D-04-0.316D-01 0.353D-01 0.355D+00 0.641D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.862D-04-0.314D-01 0.351D-01 0.354D+00 0.643D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.07D-03 DE=-6.39D-05 OVMax= 4.28D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.59D-06    CP:  9.82D-01  1.08D+00  8.77D-01  1.28D+00  1.39D+00
 E= -2901.17533135646     Delta-E=       -0.000051930698 Rises=F Damp=F
 DIIS: error= 4.79D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17533135646     IErMin= 6 ErrMin= 4.79D-04
 ErrMax= 4.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 5.78D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.79D-03
 Coeff-Com:  0.452D-02-0.246D-01-0.699D-01-0.225D+00 0.841D-01 0.123D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.450D-02-0.245D-01-0.695D-01-0.224D+00 0.837D-01 0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=2.03D-03 DE=-5.19D-05 OVMax= 7.11D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.80D-06    CP:  9.82D-01  1.08D+00  9.05D-01  1.48D+00  2.15D+00
                    CP:  2.21D+00
 E= -2901.17541774592     Delta-E=       -0.000086389466 Rises=F Damp=F
 DIIS: error= 4.40D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17541774592     IErMin= 7 ErrMin= 4.40D-04
 ErrMax= 4.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 3.62D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03
 Coeff-Com:  0.827D-03 0.387D-01-0.642D-01-0.460D+00-0.680D+00 0.326D+00
 Coeff-Com:  0.184D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.823D-03 0.385D-01-0.640D-01-0.457D+00-0.677D+00 0.324D+00
 Coeff:      0.183D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.80D-05 MaxDP=4.58D-03 DE=-8.64D-05 OVMax= 1.49D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  9.82D-01  1.08D+00  9.38D-01  1.86D+00  3.00D+00
                    CP:  3.00D+00  2.90D+00
 E= -2901.17557984480     Delta-E=       -0.000162098880 Rises=F Damp=F
 DIIS: error= 3.44D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17557984480     IErMin= 8 ErrMin= 3.44D-04
 ErrMax= 3.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.99D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03
 Coeff-Com: -0.874D-02 0.109D+00 0.633D-01-0.700D-01-0.994D+00-0.204D+01
 Coeff-Com:  0.213D+01 0.181D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.871D-02 0.109D+00 0.630D-01-0.698D-01-0.990D+00-0.203D+01
 Coeff:      0.212D+01 0.181D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.74D-05 MaxDP=1.11D-02 DE=-1.62D-04 OVMax= 3.12D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.67D-05    CP:  9.82D-01  1.09D+00  9.91D-01  2.77D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17580910196     Delta-E=       -0.000229257155 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17580910196     IErMin= 9 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-06 BMatP= 2.21D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com: -0.444D-02 0.502D-01 0.356D-01 0.218D-01-0.478D+00-0.973D+00
 Coeff-Com:  0.817D+00 0.907D+00 0.623D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.444D-02 0.502D-01 0.356D-01 0.218D-01-0.477D+00-0.972D+00
 Coeff:      0.816D+00 0.906D+00 0.624D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=1.75D-03 DE=-2.29D-04 OVMax= 4.72D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.43D-06    CP:  9.82D-01  1.09D+00  9.93D-01  2.90D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.22D+00
 E= -2901.17582724869     Delta-E=       -0.000018146729 Rises=F Damp=F
 DIIS: error= 9.92D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17582724869     IErMin=10 ErrMin= 9.92D-05
 ErrMax= 9.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 8.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-03-0.244D-02 0.442D-02-0.499D-01 0.775D-01-0.120D+00
 Coeff-Com:  0.130D+00-0.163D+00-0.916D+00 0.204D+01
 Coeff:      0.319D-03-0.244D-02 0.442D-02-0.499D-01 0.775D-01-0.120D+00
 Coeff:      0.130D+00-0.163D+00-0.916D+00 0.204D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=3.43D-03 DE=-1.81D-05 OVMax= 8.98D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.19D-06    CP:  9.82D-01  1.09D+00  1.01D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  2.41D+00
 E= -2901.17584828498     Delta-E=       -0.000021036291 Rises=F Damp=F
 DIIS: error= 4.12D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17584828498     IErMin=11 ErrMin= 4.12D-05
 ErrMax= 4.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 3.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.757D-04 0.309D-02 0.389D-02-0.420D-01 0.215D-01-0.164D+00
 Coeff-Com:  0.200D+00-0.478D-01-0.874D+00 0.104D+01 0.862D+00
 Coeff:     -0.757D-04 0.309D-02 0.389D-02-0.420D-01 0.215D-01-0.164D+00
 Coeff:      0.200D+00-0.478D-01-0.874D+00 0.104D+01 0.862D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.78D-03 DE=-2.10D-05 OVMax= 4.62D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.78D-06    CP:  9.82D-01  1.09D+00  1.02D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00  3.00D+00
                    CP:  1.62D+00
 E= -2901.17585255758     Delta-E=       -0.000004272601 Rises=F Damp=F
 DIIS: error= 3.22D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17585255758     IErMin=12 ErrMin= 3.22D-05
 ErrMax= 3.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-07 BMatP= 1.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-03 0.553D-02 0.312D-03-0.153D-01-0.613D-01-0.877D-01
 Coeff-Com:  0.152D+00 0.763D-01-0.291D+00 0.362D-01 0.383D+00 0.803D+00
 Coeff:     -0.286D-03 0.553D-02 0.312D-03-0.153D-01-0.613D-01-0.877D-01
 Coeff:      0.152D+00 0.763D-01-0.291D+00 0.362D-01 0.383D+00 0.803D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=3.68D-04 DE=-4.27D-06 OVMax= 1.05D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  9.82D-01  1.09D+00  1.02D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  3.00D+00
                    CP:  1.79D+00  1.12D+00
 E= -2901.17585312692     Delta-E=       -0.000000569343 Rises=F Damp=F
 DIIS: error= 2.99D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17585312692     IErMin=13 ErrMin= 2.99D-05
 ErrMax= 2.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 4.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-03 0.184D-02-0.724D-03-0.971D-03-0.304D-01-0.120D-02
 Coeff-Com:  0.309D-01 0.488D-01 0.127D+00-0.310D+00-0.109D+00 0.244D+00
 Coeff-Com:  0.100D+01
 Coeff:     -0.102D-03 0.184D-02-0.724D-03-0.971D-03-0.304D-01-0.120D-02
 Coeff:      0.309D-01 0.488D-01 0.127D+00-0.310D+00-0.109D+00 0.244D+00
 Coeff:      0.100D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=1.58D-04 DE=-5.69D-07 OVMax= 4.82D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.44D-07    CP:  9.82D-01  1.09D+00  1.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.98D+00  3.00D+00
                    CP:  1.84D+00  1.19D+00  1.38D+00
 E= -2901.17585344512     Delta-E=       -0.000000318203 Rises=F Damp=F
 DIIS: error= 2.70D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17585344512     IErMin=14 ErrMin= 2.70D-05
 ErrMax= 2.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.561D-05-0.149D-02 0.198D-02 0.718D-02 0.339D-01-0.222D-03
 Coeff-Com: -0.536D-01-0.171D-01 0.190D+00-0.815D-01-0.191D+00-0.293D+00
 Coeff-Com:  0.155D+00 0.125D+01
 Coeff:      0.561D-05-0.149D-02 0.198D-02 0.718D-02 0.339D-01-0.222D-03
 Coeff:     -0.536D-01-0.171D-01 0.190D+00-0.815D-01-0.191D+00-0.293D+00
 Coeff:      0.155D+00 0.125D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.29D-04 DE=-3.18D-07 OVMax= 3.66D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.29D-07    CP:  9.82D-01  1.09D+00  1.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  3.00D+00
                    CP:  1.87D+00  1.21D+00  1.53D+00  1.93D+00
 E= -2901.17585372033     Delta-E=       -0.000000275202 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.17585372033     IErMin=15 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-03-0.585D-02-0.139D-02 0.960D-02 0.640D-01 0.799D-01
 Coeff-Com: -0.128D+00-0.101D+00-0.447D-02 0.258D+00-0.244D-01-0.388D+00
 Coeff-Com: -0.858D+00 0.345D+00 0.175D+01
 Coeff:      0.380D-03-0.585D-02-0.139D-02 0.960D-02 0.640D-01 0.799D-01
 Coeff:     -0.128D+00-0.101D+00-0.447D-02 0.258D+00-0.244D-01-0.388D+00
 Coeff:     -0.858D+00 0.345D+00 0.175D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=2.48D-04 DE=-2.75D-07 OVMax= 7.40D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.03D-07    CP:  9.82D-01  1.09D+00  1.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00  3.00D+00
                    CP:  1.91D+00  1.28D+00  2.05D+00  3.00D+00  2.53D+00
 E= -2901.17585413256     Delta-E=       -0.000000412235 Rises=F Damp=F
 DIIS: error= 1.59D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.17585413256     IErMin=16 ErrMin= 1.59D-05
 ErrMax= 1.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 7.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-03-0.969D-03-0.356D-02 0.866D-03-0.178D-01 0.571D-01
 Coeff-Com: -0.169D-01-0.148D-01-0.146D+00 0.110D+00 0.121D+00 0.178D+00
 Coeff-Com: -0.706D-01-0.105D+01 0.382D-01 0.182D+01
 Coeff:      0.154D-03-0.969D-03-0.356D-02 0.866D-03-0.178D-01 0.571D-01
 Coeff:     -0.169D-01-0.148D-01-0.146D+00 0.110D+00 0.121D+00 0.178D+00
 Coeff:     -0.706D-01-0.105D+01 0.382D-01 0.182D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=2.78D-04 DE=-4.12D-07 OVMax= 8.81D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.82D-01  1.09D+00  1.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.00D+00  3.00D+00
                    CP:  1.95D+00  1.34D+00  2.58D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2901.17585442009     Delta-E=       -0.000000287529 Rises=F Damp=F
 DIIS: error= 7.99D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.17585442009     IErMin=17 ErrMin= 7.99D-06
 ErrMax= 7.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 4.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03 0.206D-02 0.391D-03-0.345D-02-0.232D-01-0.247D-01
 Coeff-Com:  0.394D-01 0.374D-01 0.705D-02-0.938D-01-0.262D-02 0.160D+00
 Coeff-Com:  0.438D+00-0.262D+00-0.952D+00 0.245D+00 0.143D+01
 Coeff:     -0.129D-03 0.206D-02 0.391D-03-0.345D-02-0.232D-01-0.247D-01
 Coeff:      0.394D-01 0.374D-01 0.705D-02-0.938D-01-0.262D-02 0.160D+00
 Coeff:      0.438D+00-0.262D+00-0.952D+00 0.245D+00 0.143D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.05D-04 DE=-2.88D-07 OVMax= 6.35D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.82D-01  1.09D+00  1.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00  3.00D+00
                    CP:  1.98D+00  1.40D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00
 E= -2901.17585450336     Delta-E=       -0.000000083272 Rises=F Damp=F
 DIIS: error= 1.94D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.17585450336     IErMin=18 ErrMin= 1.94D-06
 ErrMax= 1.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-04 0.381D-03 0.287D-03-0.126D-02-0.131D-02-0.455D-02
 Coeff-Com:  0.535D-02 0.645D-02 0.359D-01-0.545D-01-0.366D-01-0.171D-02
 Coeff-Com:  0.166D+00 0.139D+00-0.296D+00-0.263D+00 0.422D+00 0.882D+00
 Coeff:     -0.303D-04 0.381D-03 0.287D-03-0.126D-02-0.131D-02-0.455D-02
 Coeff:      0.535D-02 0.645D-02 0.359D-01-0.545D-01-0.366D-01-0.171D-02
 Coeff:      0.166D+00 0.139D+00-0.296D+00-0.263D+00 0.422D+00 0.882D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.55D-07 MaxDP=4.13D-05 DE=-8.33D-08 OVMax= 1.28D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  9.82D-01  1.09D+00  1.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00  3.00D+00
                    CP:  1.99D+00  1.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.04D+00  1.21D+00
 E= -2901.17585450741     Delta-E=       -0.000000004046 Rises=F Damp=F
 DIIS: error= 9.32D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.17585450741     IErMin=19 ErrMin= 9.32D-07
 ErrMax= 9.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 2.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.690D-05-0.183D-03 0.877D-04 0.424D-03 0.324D-02 0.944D-03
 Coeff-Com: -0.480D-02-0.338D-02 0.780D-02 0.415D-02-0.676D-02-0.257D-01
 Coeff-Com: -0.323D-01 0.671D-01 0.888D-01-0.107D+00-0.129D+00 0.235D+00
 Coeff-Com:  0.901D+00
 Coeff:      0.690D-05-0.183D-03 0.877D-04 0.424D-03 0.324D-02 0.944D-03
 Coeff:     -0.480D-02-0.338D-02 0.780D-02 0.415D-02-0.676D-02-0.257D-01
 Coeff:     -0.323D-01 0.671D-01 0.888D-01-0.107D+00-0.129D+00 0.235D+00
 Coeff:      0.901D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.72D-08 MaxDP=8.93D-06 DE=-4.05D-09 OVMax= 2.93D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.95D-08    CP:  9.82D-01  1.09D+00  1.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00  3.00D+00
                    CP:  2.00D+00  1.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.25D+00  1.30D+00
 E= -2901.17585450778     Delta-E=       -0.000000000372 Rises=F Damp=F
 DIIS: error= 9.58D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17585450778     IErMin=19 ErrMin= 9.32D-07
 ErrMax= 9.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 4.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D-05-0.787D-04-0.601D-04 0.299D-03 0.268D-03 0.119D-02
 Coeff-Com: -0.146D-02-0.120D-02-0.608D-02 0.983D-02 0.595D-02-0.133D-02
 Coeff-Com: -0.315D-01-0.195D-01 0.601D-01 0.392D-01-0.910D-01-0.142D+00
 Coeff-Com:  0.979D-01 0.108D+01
 Coeff:      0.587D-05-0.787D-04-0.601D-04 0.299D-03 0.268D-03 0.119D-02
 Coeff:     -0.146D-02-0.120D-02-0.608D-02 0.983D-02 0.595D-02-0.133D-02
 Coeff:     -0.315D-01-0.195D-01 0.601D-01 0.392D-01-0.910D-01-0.142D+00
 Coeff:      0.979D-01 0.108D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.02D-08 MaxDP=2.90D-06 DE=-3.72D-10 OVMax= 1.29D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.17585450778     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 8.89D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17585450778     IErMin=20 ErrMin= 8.89D-07
 ErrMax= 8.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D-04-0.403D-04-0.307D-03-0.113D-02-0.327D-03 0.214D-02
 Coeff-Com:  0.131D-02-0.130D-02-0.459D-02 0.555D-03 0.923D-02 0.214D-01
 Coeff-Com: -0.157D-01-0.545D-01 0.283D-01 0.813D-01-0.509D-01-0.381D+00
 Coeff-Com: -0.358D+00 0.172D+01
 Coeff:      0.642D-04-0.403D-04-0.307D-03-0.113D-02-0.327D-03 0.214D-02
 Coeff:      0.131D-02-0.130D-02-0.459D-02 0.555D-03 0.923D-02 0.214D-01
 Coeff:     -0.157D-01-0.545D-01 0.283D-01 0.813D-01-0.509D-01-0.381D+00
 Coeff:     -0.358D+00 0.172D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.31D-08 MaxDP=4.51D-06 DE=-2.73D-12 OVMax= 1.52D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.31D-08    CP:  1.00D+00
 E= -2901.17585450828     Delta-E=       -0.000000000501 Rises=F Damp=F
 DIIS: error= 7.20D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17585450828     IErMin=20 ErrMin= 7.20D-07
 ErrMax= 7.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-11 BMatP= 1.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-04-0.167D-03 0.288D-03-0.762D-03 0.643D-03 0.400D-03
 Coeff-Com:  0.396D-02-0.617D-02-0.364D-02 0.188D-02 0.221D-01 0.748D-02
 Coeff-Com: -0.456D-01-0.198D-01 0.794D-01 0.870D-01-0.201D+00-0.905D+00
 Coeff-Com:  0.643D+00 0.133D+01
 Coeff:      0.349D-04-0.167D-03 0.288D-03-0.762D-03 0.643D-03 0.400D-03
 Coeff:      0.396D-02-0.617D-02-0.364D-02 0.188D-02 0.221D-01 0.748D-02
 Coeff:     -0.456D-01-0.198D-01 0.794D-01 0.870D-01-0.201D+00-0.905D+00
 Coeff:      0.643D+00 0.133D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.64D-08 MaxDP=5.08D-06 DE=-5.01D-10 OVMax= 1.74D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.92D-08    CP:  1.00D+00  1.98D+00
 E= -2901.17585450859     Delta-E=       -0.000000000309 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17585450859     IErMin=20 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 7.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-04 0.157D-03 0.136D-03-0.662D-03-0.246D-04 0.322D-02
 Coeff-Com: -0.237D-02-0.196D-02-0.611D-03 0.314D-02 0.339D-02 0.140D-01
 Coeff-Com: -0.259D-01-0.261D-01 0.859D-01 0.208D+00-0.446D-01-0.123D+01
 Coeff-Com:  0.408D+00 0.160D+01
 Coeff:      0.303D-04 0.157D-03 0.136D-03-0.662D-03-0.246D-04 0.322D-02
 Coeff:     -0.237D-02-0.196D-02-0.611D-03 0.314D-02 0.339D-02 0.140D-01
 Coeff:     -0.259D-01-0.261D-01 0.859D-01 0.208D+00-0.446D-01-0.123D+01
 Coeff:      0.408D+00 0.160D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.00D-08 MaxDP=6.79D-06 DE=-3.09D-10 OVMax= 2.29D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  1.00D+00  3.00D+00  2.33D+00
 E= -2901.17585450875     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 2.69D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17585450875     IErMin=20 ErrMin= 2.69D-07
 ErrMax= 2.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 3.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-03 0.298D-03-0.401D-03-0.353D-03-0.201D-03 0.155D-02
 Coeff-Com: -0.817D-04-0.275D-02-0.616D-02 0.571D-02 0.145D-01-0.575D-02
 Coeff-Com: -0.250D-01-0.300D-02 0.104D+00 0.237D+00-0.382D+00-0.359D+00
 Coeff-Com:  0.212D+00 0.121D+01
 Coeff:      0.127D-03 0.298D-03-0.401D-03-0.353D-03-0.201D-03 0.155D-02
 Coeff:     -0.817D-04-0.275D-02-0.616D-02 0.571D-02 0.145D-01-0.575D-02
 Coeff:     -0.250D-01-0.300D-02 0.104D+00 0.237D+00-0.382D+00-0.359D+00
 Coeff:      0.212D+00 0.121D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.76D-08 MaxDP=3.03D-06 DE=-1.56D-10 OVMax= 1.05D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  1.00D+00  3.00D+00  2.94D+00  1.76D+00
 E= -2901.17585450883     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17585450883     IErMin=20 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-12 BMatP= 1.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-03 0.150D-04-0.205D-03-0.225D-02 0.267D-02 0.150D-02
 Coeff-Com: -0.957D-03-0.697D-02-0.108D-02 0.342D-02 0.144D-01-0.343D-02
 Coeff-Com: -0.532D-01-0.488D-01 0.165D+00 0.400D+00-0.352D+00-0.698D+00
 Coeff-Com:  0.447D+00 0.113D+01
 Coeff:      0.163D-03 0.150D-04-0.205D-03-0.225D-02 0.267D-02 0.150D-02
 Coeff:     -0.957D-03-0.697D-02-0.108D-02 0.342D-02 0.144D-01-0.343D-02
 Coeff:     -0.532D-01-0.488D-01 0.165D+00 0.400D+00-0.352D+00-0.698D+00
 Coeff:      0.447D+00 0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=1.73D-06 DE=-8.19D-11 OVMax= 6.36D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.56D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.32D+00  1.55D+00
 E= -2901.17585450877     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 6.18D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.17585450883     IErMin=20 ErrMin= 6.18D-08
 ErrMax= 6.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.832D-05 0.490D-04 0.239D-03-0.566D-03-0.207D-03 0.514D-03
 Coeff-Com:  0.232D-02-0.605D-03-0.523D-02 0.754D-03 0.861D-02 0.205D-02
 Coeff-Com: -0.369D-01-0.682D-01 0.147D+00 0.748D-01-0.102D+00-0.296D+00
 Coeff-Com:  0.528D-01 0.122D+01
 Coeff:      0.832D-05 0.490D-04 0.239D-03-0.566D-03-0.207D-03 0.514D-03
 Coeff:      0.232D-02-0.605D-03-0.523D-02 0.754D-03 0.861D-02 0.205D-02
 Coeff:     -0.369D-01-0.682D-01 0.147D+00 0.748D-01-0.102D+00-0.296D+00
 Coeff:      0.528D-01 0.122D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.56D-09 MaxDP=9.92D-07 DE= 6.46D-11 OVMax= 2.35D-06

 Error on total polarization charges =  0.01216
 SCF Done:  E(UBHandHLYP) =  -2901.17585451     A.U. after   26 cycles
            NFock= 26  Conv=0.76D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.896937719255D+03 PE=-1.079293680883D+04 EE= 3.024424258096D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 00:19:16 2021, MaxMem=   805306368 cpu:      7789.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 Leave Link  701 at Tue Mar  9 00:19:25 2021, MaxMem=   805306368 cpu:        34.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 00:19:25 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 00:21:51 2021, MaxMem=   805306368 cpu:       584.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.34104340D+00-7.54928533D+00 6.29543744D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000127762   -0.000234381   -0.000319215
      2        6           0.000747380   -0.000044644    0.000439657
      3        1           0.000178174   -0.000291590   -0.000560733
      4        1           0.000262264   -0.000354879   -0.000127956
      5        1           0.000183231   -0.000539912   -0.000220274
      6        1          -0.000088127    0.000816386   -0.000659991
      7        6           0.000488210    0.000417695    0.000150471
      8        6           0.000808569    0.000357542   -0.000142450
      9        1           0.000459469   -0.000207523   -0.000125796
     10        1          -0.000639684   -0.000486291   -0.000768488
     11        1           0.000972557   -0.000977049   -0.000066837
     12        1           0.000214592   -0.000018107    0.000020472
     13       29           0.000490207   -0.003088926    0.001224695
     14       17           0.000695118   -0.000278772    0.000759421
     15        8           0.014711803    0.021918189   -0.021281774
     16        8           0.018834982   -0.005674657    0.009425149
     17        1          -0.005085433    0.006190335    0.001297468
     18        1          -0.015771606   -0.001789355   -0.013499353
     19        1          -0.016804652   -0.010986880    0.014108606
     20        1           0.000731766   -0.011546537    0.011158012
     21        7          -0.000999512    0.000037054    0.000142269
     22        6          -0.002759898   -0.001773818   -0.000692125
     23        8           0.002039356    0.000485470   -0.000827015
     24        8           0.003415549    0.003999651    0.001542423
     25        1          -0.001161513   -0.000480045    0.000293172
     26        1           0.000013107   -0.000549239   -0.001019315
     27        1          -0.001140664   -0.000146243    0.000341038
     28        1          -0.001756839    0.001929405   -0.000678774
     29        6          -0.000462701    0.001303730    0.000306524
     30        7           0.002055828    0.002714441    0.000824911
     31        8          -0.000167825    0.000512145   -0.000274692
     32        8          -0.000032406   -0.001046566    0.000056042
     33        1          -0.000228233   -0.000167441   -0.000175151
     34        1           0.000174135    0.000073718   -0.000858280
     35        1          -0.000504964   -0.000072906    0.000207890
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021918189 RMS     0.005418060
 Leave Link  716 at Tue Mar  9 00:21:51 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  12 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   12
 DE= -1.79D-03 DEPred=-5.76D-03 R= 3.11D-01
 Trust test= 3.11D-01 RLast= 8.25D-01 DXMaxT set to 7.14D-01
 ITU=  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00824  -0.00142  -0.00053  -0.00043  -0.00024
     Eigenvalues ---    0.00017   0.00066   0.00113   0.00159   0.00199
     Eigenvalues ---    0.00203   0.00238   0.00332   0.00386   0.00417
     Eigenvalues ---    0.00530   0.00572   0.00640   0.00789   0.00929
     Eigenvalues ---    0.01084   0.01379   0.01506   0.01677   0.01715
     Eigenvalues ---    0.01832   0.01940   0.02242   0.02410   0.02790
     Eigenvalues ---    0.03042   0.03335   0.03466   0.04171   0.04292
     Eigenvalues ---    0.04839   0.04972   0.05052   0.05521   0.05856
     Eigenvalues ---    0.06042   0.06590   0.07065   0.07392   0.08318
     Eigenvalues ---    0.08588   0.08663   0.08868   0.09455   0.09983
     Eigenvalues ---    0.11195   0.11461   0.12103   0.12716   0.13327
     Eigenvalues ---    0.14610   0.15160   0.15496   0.16164   0.17019
     Eigenvalues ---    0.17175   0.17338   0.18176   0.21874   0.22675
     Eigenvalues ---    0.24760   0.26235   0.28576   0.28758   0.31096
     Eigenvalues ---    0.31960   0.34211   0.48608   0.52465   0.53491
     Eigenvalues ---    0.54662   0.72198   0.73475   0.80241   0.81664
     Eigenvalues ---    0.83600   0.86730   0.88418   0.90522   0.93595
     Eigenvalues ---    0.94528   0.95578   0.96745   0.99872   1.02240
     Eigenvalues ---    1.11895   1.14863   1.16391   1.24766   1.28221
     Eigenvalues ---    1.31830   1.62976   1.89078   1.98380
 Eigenvalue     1 is  -8.24D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z15       Z25       Z23       X18
   1                    0.54537  -0.30595   0.26438  -0.25252   0.24460
                          X16       Z16       Y16       Z20       Y25
   1                    0.20417   0.16278   0.15858  -0.15106  -0.14445
 Eigenvalue     2 is  -1.42D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z23       Y6        Z22       Z24
   1                    0.38988   0.37904   0.23374   0.20574   0.19087
                          Z28       Y26       X18       X14       Z18
   1                   -0.18263   0.17945   0.17606   0.17156  -0.15749
 Eigenvalue     3 is  -5.30D-04 should be greater than     0.000000 Eigenvector:
                          Y19       Y15       X26       Z17       Y20
   1                    0.24545   0.21951   0.21393  -0.20048   0.19971
                          X6        X28       Y17       X21       Z4
   1                    0.19901   0.18616   0.17852   0.17840   0.17281
 Eigenvalue     4 is  -4.27D-04 should be greater than     0.000000 Eigenvector:
                          Y18       X17       Y9        X11       Z11
   1                    0.24365  -0.21878  -0.21006   0.20874  -0.20868
                          Z10       X25       X12       X24       Y3
   1                   -0.19859   0.18616   0.17456   0.17207  -0.16676
 Eigenvalue     5 is  -2.40D-04 should be greater than     0.000000 Eigenvector:
                          X17       X18       X16       Z4        X27
   1                    0.47243   0.33951   0.29550   0.22924  -0.21067
                          Z3        Z1        X5        Y18       Z17
   1                    0.20018   0.16433  -0.16202  -0.16134   0.15724
 RFO step:  Lambda=-1.02977029D-02 EMin=-8.23857701D-03
 Quartic linear search produced a step of -0.21311.
 Maximum step size (   0.714) exceeded in Quadratic search.
    -- Step size scaled by   0.584
 TrRot= -0.007535 -0.000584 -0.006860 -0.094339 -0.002491  0.092584
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.79306   0.00013  -0.00987  -0.01542  -0.03725  -7.83031
    Y1       -3.08601  -0.00023   0.00561  -0.01584   0.00281  -3.08319
    Z1       -0.44502  -0.00032   0.00369   0.04945   0.02760  -0.41742
    X2       -5.18531   0.00075  -0.01116   0.00366  -0.02229  -5.20760
    Y2       -3.02852  -0.00004   0.00119  -0.04692  -0.03703  -3.06555
    Z2        0.74021   0.00044   0.00482   0.01061  -0.00360   0.73661
    X3       -9.08118   0.00018  -0.00886   0.00237  -0.01951  -9.10069
    Y3       -2.00063  -0.00029   0.01101  -0.02794  -0.00138  -2.00201
    Z3        0.72177  -0.00056  -0.00084   0.08037   0.05059   0.77236
    X4       -8.52781   0.00026  -0.01280  -0.02100  -0.04891  -8.57672
    Y4       -4.99644  -0.00035   0.00674  -0.01250   0.00857  -4.98787
    Z4       -0.50030  -0.00013   0.00767   0.01974   0.00048  -0.49982
    X5       -7.79072   0.00018  -0.00560  -0.02961  -0.04109  -7.83180
    Y5       -2.30673  -0.00054  -0.00024   0.01343   0.02580  -2.28093
    Z5       -2.33906  -0.00022   0.00143   0.06048   0.03617  -2.30289
    X6       -5.24469  -0.00009  -0.01495   0.03642   0.00055  -5.24414
    Y6       -3.86551   0.00082   0.01187  -0.08438  -0.06331  -3.92882
    Z6        2.61607  -0.00066   0.00852  -0.00394  -0.01433   2.60174
    X7        6.09547   0.00049  -0.00419   0.03513   0.03467   6.13014
    Y7        5.65834   0.00042   0.01511   0.03015   0.03380   5.69215
    Z7       -0.48303   0.00015   0.00160  -0.04078  -0.03215  -0.51518
    X8        4.36469   0.00081   0.00723   0.04261   0.04731   4.41200
    Y8        3.62448   0.00036   0.00882   0.04661   0.04724   3.67172
    Z8        0.57605  -0.00014   0.00646  -0.00383   0.00587   0.58192
    X9        6.48117   0.00046  -0.00383   0.02856   0.03280   6.51396
    Y9        5.36174  -0.00021   0.01029  -0.00658  -0.00888   5.35286
    Z9       -2.47293  -0.00013   0.00235  -0.03613  -0.02574  -2.49866
   X10        7.86150  -0.00064  -0.00391   0.03895   0.03623   7.89774
   Y10        5.64514  -0.00049   0.02727   0.03450   0.04745   5.69259
   Z10        0.55483  -0.00077   0.00021  -0.05121  -0.03959   0.51524
   X11        5.28291   0.00097  -0.01394   0.04308   0.03562   5.31854
   Y11        7.52919  -0.00098   0.01111   0.03412   0.03524   7.56443
   Z11       -0.23325  -0.00007  -0.00397  -0.06556  -0.06495  -0.29820
   X12        3.93652   0.00021   0.00200   0.04446   0.04001   3.97653
   Y12        4.11026  -0.00002   0.01086   0.07225   0.07613   4.18638
   Z12        2.52707   0.00002   0.00483  -0.01002  -0.00315   2.52392
   X13        2.70478   0.00049   0.00656  -0.02612  -0.03030   2.67448
   Y13       -1.64148  -0.00309  -0.01052   0.00909  -0.00669  -1.64817
   Z13        0.03904   0.00122   0.00336   0.08326   0.08679   0.12583
   X14        4.79385   0.00070   0.01303  -0.10131  -0.10788   4.68597
   Y14       -5.12802  -0.00028  -0.00703  -0.04518  -0.06076  -5.18878
   Z14        1.12966   0.00076  -0.00599   0.06824   0.06825   1.19791
   X15        1.32872   0.01471   0.01167   0.00401  -0.00304   1.32568
   Y15       -0.39474   0.02192  -0.03259  -0.08421  -0.11877  -0.51351
   Z15        4.48085  -0.02128  -0.05025  -0.28331  -0.33699   4.14386
   X16        3.48395   0.01883   0.01702   0.04910   0.06537   3.54931
   Y16       -1.73785  -0.00567  -0.00386   0.03676   0.02517  -1.71268
   Z16       -4.12939   0.00943   0.04022   0.14190   0.18447  -3.94492
   X17        4.43714  -0.00509  -0.01318   0.00988  -0.00500   4.43214
   Y17       -3.19586   0.00619  -0.00591   0.05867   0.04333  -3.15253
   Z17       -4.65201   0.00130   0.00926   0.05469   0.06883  -4.58318
   X18        1.90508  -0.01577   0.01910   0.08953   0.11049   2.01557
   Y18       -1.83792  -0.00179   0.05892   0.17878   0.23243  -1.60549
   Z18       -4.92639  -0.01350   0.01261  -0.01209  -0.00096  -4.92734
   X19       -0.06678  -0.01680   0.00095   0.01850  -0.00332  -0.07010
   Y19       -1.32075  -0.01099  -0.03724  -0.13450  -0.17104  -1.49179
   Z19        5.03386   0.01411  -0.03966   0.09790   0.05159   5.08546
   X20        0.77400   0.00073   0.01055  -0.10230  -0.10731   0.66669
   Y20        1.32392  -0.01155  -0.03512   0.02551  -0.01041   1.31351
   Z20        4.23675   0.01116  -0.06180  -0.01178  -0.07906   4.15769
   X21       -4.32286  -0.00100   0.00281   0.00577  -0.00243  -4.32529
   Y21       -0.36680   0.00004  -0.00255  -0.05197  -0.04727  -0.41408
   Z21        1.07709   0.00014  -0.00874   0.04466   0.01845   1.09555
   X22       -3.05194  -0.00276  -0.01920  -0.04750  -0.08023  -3.13217
   Y22       -4.40048  -0.00177  -0.01504  -0.01499  -0.02530  -4.42579
   Z22       -0.63039  -0.00069   0.01098  -0.09322  -0.09582  -0.72621
   X23       -0.93468   0.00204  -0.01833  -0.08930  -0.11923  -1.05390
   Y23       -3.57405   0.00049  -0.02319   0.04207   0.01992  -3.55413
   Z23       -0.58740  -0.00083  -0.00018  -0.29097  -0.29978  -0.88717
   X24       -3.55220   0.00342  -0.02927  -0.04986  -0.09401  -3.64621
   Y24       -6.53272   0.00400  -0.02158  -0.06118  -0.07736  -6.61008
   Z24       -1.75295   0.00154   0.02704   0.01731   0.03001  -1.72293
   X25       -5.30080  -0.00116  -0.03186  -0.02133  -0.06951  -5.37030
   Y25       -6.98716  -0.00048  -0.01070  -0.13055  -0.13278  -7.11994
   Z25       -1.72417   0.00029   0.02484   0.20924   0.21559  -1.50858
   X26       -5.26772   0.00001   0.01114  -0.01468  -0.01654  -5.28425
   Y26        0.50688  -0.00055   0.00958  -0.06696  -0.04813   0.45876
   Z26        2.50093  -0.00102  -0.01164   0.04103   0.00935   2.51028
   X27       -4.55827  -0.00114   0.00605   0.02365   0.02449  -4.53378
   Y27        0.67975  -0.00015  -0.00883  -0.03790  -0.03949   0.64027
   Z27       -0.51592   0.00034  -0.01311   0.05082   0.01947  -0.49645
   X28       -2.44497  -0.00176   0.00357  -0.00070  -0.00912  -2.45409
   Y28       -0.32138   0.00193  -0.01353  -0.04449  -0.05397  -0.37534
   Z28        1.46467  -0.00068  -0.01223   0.07514   0.05007   1.51475
   X29        1.79524  -0.00046   0.01003   0.03851   0.04885   1.84408
   Y29        3.47612   0.00130  -0.00127   0.03270   0.02745   3.50357
   Z29       -0.67754   0.00031   0.00118  -0.00618  -0.00809  -0.68563
   X30        5.43626   0.00206   0.01812   0.05778   0.06882   5.50509
   Y30        1.05993   0.00271   0.01594   0.06404   0.06987   1.12980
   Z30        0.57031   0.00082   0.01232   0.03089   0.04976   0.62006
   X31        0.67509  -0.00017   0.01591   0.03773   0.05079   0.72588
   Y31        1.46233   0.00051  -0.00394   0.03746   0.03146   1.49379
   Z31       -0.81355  -0.00027  -0.00282  -0.01831  -0.02652  -0.84007
   X32        0.68462  -0.00003   0.00586   0.03517   0.04689   0.73151
   Y32        5.49205  -0.00105  -0.00396   0.03351   0.02733   5.51938
   Z32       -1.48812   0.00006  -0.00108  -0.00994  -0.01735  -1.50546
   X33        1.69588  -0.00023   0.00472   0.04159   0.05445   1.75033
   Y33        6.98652  -0.00017  -0.00296   0.02911   0.02218   7.00870
   Z33       -1.33182  -0.00018  -0.00210  -0.02565  -0.03190  -1.36372
   X34        6.40539   0.00017   0.01286   0.05508   0.05633   6.46171
   Y34        0.74922   0.00007   0.01813   0.07743   0.08415   0.83337
   Z34        2.18206  -0.00086   0.01562   0.03183   0.05644   2.23850
   X35        6.68316  -0.00050   0.02179   0.04541   0.06329   6.74645
   Y35        0.86549  -0.00007   0.01756   0.03728   0.04222   0.90771
   Z35       -0.86332   0.00021   0.01539   0.02512   0.05018  -0.81314
         Item               Value     Threshold  Converged?
 Maximum Force            0.021918     0.000450     NO 
 RMS     Force            0.005418     0.000300     NO 
 Maximum Displacement     0.336988     0.001800     NO 
 RMS     Displacement     0.077570     0.001200     NO 
 Predicted change in Energy=-9.033220D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 00:21:51 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.143622   -1.631555   -0.220888
      2          6           0       -2.755742   -1.622218    0.389796
      3          1           0       -4.815879   -1.059419    0.408715
      4          1           0       -4.538604   -2.639465   -0.264495
      5          1           0       -4.144411   -1.207017   -1.218639
      6          1           0       -2.775078   -2.079042    1.376780
      7          6           0        3.243931    3.012156   -0.272624
      8          6           0        2.334730    1.942990    0.307936
      9          1           0        3.447040    2.832611   -1.322237
     10          1           0        4.179301    3.012388    0.272655
     11          1           0        2.814448    4.002925   -0.157800
     12          1           0        2.104288    2.215337    1.335602
     13         29           0        1.415273   -0.872174    0.066587
     14         17           0        2.479708   -2.745782    0.633905
     15          8           0        0.701519   -0.271737    2.192837
     16          8           0        1.878216   -0.906311   -2.087563
     17          1           0        2.345387   -1.668248   -2.425316
     18          1           0        1.066595   -0.849591   -2.607439
     19          1           0       -0.037096   -0.789421    2.691107
     20          1           0        0.352797    0.695077    2.200155
     21          7           0       -2.288846   -0.219119    0.579738
     22          6           0       -1.657474   -2.342025   -0.384293
     23          8           0       -0.557701   -1.880764   -0.469471
     24          8           0       -1.929492   -3.497904   -0.911737
     25          1           0       -2.841843   -3.767710   -0.798307
     26          1           0       -2.796306    0.242764    1.328383
     27          1           0       -2.399174    0.338816   -0.262709
     28          1           0       -1.298646   -0.198624    0.801570
     29          6           0        0.975847    1.854011   -0.362820
     30          7           0        2.913166    0.597867    0.328124
     31          8           0        0.384118    0.790478   -0.444545
     32          8           0        0.387100    2.920732   -0.796657
     33          1           0        0.926234    3.708844   -0.721648
     34          1           0        3.419392    0.441002    1.184561
     35          1           0        3.570065    0.480338   -0.430296
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516322   0.000000
     3  H    1.084283   2.135712   0.000000
     4  H    1.083418   2.154411   1.739724   0.000000
     5  H    1.084316   2.165146   1.766617   1.765697   0.000000
     6  H    2.150744   1.087750   2.478235   2.473435   3.061324
     7  C    8.725977   7.610013   9.055522   9.618146   8.560605
     8  C    7.417956   6.215329   7.756019   8.280658   7.364255
     9  H    8.874678   7.826306   9.296232   9.738221   8.599969
    10  H    9.543629   8.341949   9.874786  10.403550   9.450478
    11  H    8.953552   7.935308   9.174429   9.909596   8.757545
    12  H    7.500508   6.264285   7.711800   8.381970   7.568546
    13  Cu   5.617884   4.250223   6.243346   6.219452   5.716119
    14  Cl   6.770574   5.360217   7.491337   7.076378   7.048310
    15  O    5.581270   4.126429   5.851942   6.253280   5.999664
    16  O    6.346100   5.303149   7.146030   6.892240   6.092412
    17  H    6.853327   5.826533   7.725680   7.280229   6.617120
    18  H    5.783896   4.918397   6.613978   6.333347   5.404729
    19  H    5.104161   3.657953   5.302733   5.694016   5.685995
    20  H    5.611814   4.279051   5.744800   6.412447   5.960789
    21  N    2.464989   1.490891   2.668567   3.410603   2.766446
    22  C    2.590830   1.524312   3.499923   2.898919   2.858187
    23  O    3.603156   2.374147   4.424693   4.057737   3.725544
    24  O    2.977062   2.427937   4.002628   2.821932   3.201284
    25  H    2.567333   2.454005   3.562101   2.106393   2.903535
    26  H    2.780031   2.088241   2.572964   3.725602   3.225922
    27  H    2.631959   2.097274   2.871643   3.667059   2.519773
    28  H    3.345535   2.078294   3.642284   4.194226   3.632696
    29  C    6.195021   5.155129   6.528969   7.114082   6.026555
    30  N    7.420916   6.088440   7.905140   8.146189   7.447112
    31  O    5.139718   4.046721   5.584814   6.002509   5.009669
    32  O    6.448432   5.650090   6.660744   7.447251   6.144182
    33  H    7.380655   6.573620   7.548902   8.388949   7.079840
    34  H    7.966804   6.559025   8.406717   8.655561   8.105705
    35  H    8.000307   6.716333   8.567313   8.689717   7.936107
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.054148   0.000000
     8  C    6.590092   1.518819   0.000000
     9  H    8.373994   1.084056   2.164745   0.000000
    10  H    8.689370   1.082703   2.132440   1.764144   0.000000
    11  H    8.401670   1.085939   2.165726   1.767971   1.740483
    12  H    6.500123   2.126051   1.087829   3.041071   2.463905
    13  Cu   4.553261   4.306631   2.971330   4.447734   4.772016
    14  Cl   5.348756   5.878748   4.702325   5.990049   6.014618
    15  O    4.002378   4.829731   3.335453   5.434207   5.154371
    16  O    5.918625   4.529191   3.750379   4.126315   5.120725
    17  H    6.390920   5.229498   4.528998   4.763209   5.705317
    18  H    5.669568   5.010513   4.231558   4.569122   5.735744
    19  H    3.299564   5.831023   4.332567   6.431582   6.170954
    20  H    4.261137   4.454452   3.010953   5.152731   4.871070
    21  N    2.081108   6.463689   5.111365   6.769856   7.236979
    22  C    2.102279   7.259717   5.897307   7.328892   7.947910
    23  O    2.892183   6.199340   4.857120   6.243482   6.850758
    24  O    2.822322   8.339883   7.019582   8.315710   9.005779
    25  H    2.754462   9.125764   7.786705   9.131746   9.819020
    26  H    2.322408   6.834999   5.500873   7.260334   7.579213
    27  H    2.945380   6.244316   5.030791   6.443589   7.121162
    28  H    2.459002   5.665510   4.246364   6.018345   6.371676
    29  C    5.706536   2.548262   1.518023   2.825762   3.465225
    30  N    6.373512   2.509799   1.464361   2.828920   2.726919
    31  O    4.640247   3.625457   2.387341   3.784460   4.455858
    32  O    6.302455   2.905934   2.443229   3.106000   3.941145
    33  H    7.183505   2.461446   2.482366   2.735499   3.472195
    34  H    6.690219   2.960575   2.049618   3.464764   2.832148
    35  H    7.076496   2.557601   2.051924   2.518706   2.697514
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.435168   0.000000
    13  Cu   5.076872   3.408499   0.000000
    14  Cl   6.803226   5.024542   2.228291   0.000000
    15  O    5.316267   2.981300   2.321834   3.422444   0.000000
    16  O    5.357342   4.638303   2.203597   3.339436   4.484320
    17  H    6.125672   5.411550   2.776405   3.246222   5.097047
    18  H    5.709871   5.100800   2.696757   4.012323   4.848695
    19  H    6.262121   3.930839   3.000722   3.793907   1.030448
    20  H    4.749898   2.475149   2.852586   4.337787   1.027808
    21  N    6.664325   5.079127   3.796091   5.396857   3.398109
    22  C    7.765808   6.154547   3.435918   4.279722   4.061101
    23  O    6.788691   5.207929   2.279745   3.345377   3.355964
    24  O    8.907066   7.345954   4.363374   4.732415   5.193146
    25  H    9.632582   8.050753   5.220652   5.604861   5.807253
    26  H    6.915786   5.282699   4.535704   6.103280   3.639612
    27  H    6.373269   5.133917   4.015587   5.841417   4.002097
    28  H    5.957428   4.206228   2.891233   4.559834   2.437546
    29  C    2.835545   2.070887   2.794561   4.940967   3.335482
    30  N    3.440972   2.070147   2.114972   3.385465   3.020720
    31  O    4.038383   2.856244   2.022115   4.249669   2.860914
    32  O    2.733368   2.827162   4.023490   6.207648   4.384951
    33  H    1.992426   2.801901   4.673991   6.775913   4.938597
    34  H    3.854243   2.213725   2.644010   3.367761   2.985205
    35  H    3.613008   2.876998   2.592163   3.567808   3.959166
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.955444   0.000000
    18  H    0.965513   1.529273   0.000000
    19  H    5.149541   5.711948   5.412610   0.000000
    20  H    4.824508   5.563336   5.099850   1.611455   0.000000
    21  N    4.995111   5.710205   4.670607   3.139029   3.231066
    22  C    4.178936   4.543418   3.819724   3.807137   4.465933
    23  O    3.082445   3.506909   2.876205   3.383980   3.819800
    24  O    4.753689   4.890108   4.343444   4.888510   5.698580
    25  H    5.668221   5.827714   5.202332   5.377064   6.254036
    26  H    5.902559   6.646745   5.621915   3.245869   3.298700
    27  H    4.814197   5.587131   4.349899   3.946817   3.710252
    28  H    4.352053   5.084444   4.199936   2.347530   2.341368
    29  C    3.377630   4.305327   3.515112   4.164164   2.881000
    30  N    3.028072   3.610967   3.757990   4.026451   3.173238
    31  O    2.794804   3.716903   2.798877   3.536357   2.646606
    32  O    4.305361   5.248444   4.237450   5.109763   3.733042
    33  H    4.906287   5.816322   4.935102   5.727940   4.236573
    34  H    3.859698   4.316669   4.645486   3.966224   3.240369
    35  H    2.744392   3.177478   3.574357   4.936300   4.161273
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.415516   0.000000
    23  O    2.618925   1.195625   0.000000
    24  O    3.619953   1.299326   2.166230   0.000000
    25  H    3.846727   1.899135   2.980940   0.958146   0.000000
    26  H    1.015540   3.303230   3.571135   4.445459   4.539690
    27  H    1.016455   2.784207   2.891420   3.919472   4.164898
    28  H    1.014952   2.475722   2.234758   3.770761   4.204693
    29  C    3.980516   4.953944   4.038773   6.114352   6.809416
    30  N    5.271785   5.480991   4.338973   6.462503   7.310762
    31  O    3.035322   3.739560   2.832522   4.895027   5.595449
    32  O    4.349002   5.661002   4.904495   6.824862   7.427068
    33  H    5.240156   6.588048   5.788728   7.754258   8.372762
    34  H    5.778023   5.998426   4.893229   6.965631   7.800518
    35  H    5.986339   5.940961   4.755501   6.804655   7.700254
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.642715   0.000000
    28  H    1.647829   1.622558   0.000000
    29  C    4.436825   3.700893   3.277565   0.000000
    30  N    5.807296   5.351369   4.312530   2.410085   0.000000
    31  O    3.682168   2.825558   2.315777   1.219805   2.651453
    32  O    4.671336   3.835976   3.889274   1.293342   3.611350
    33  H    5.483943   4.756685   4.747482   1.889874   3.837720
    34  H    6.220521   5.996728   4.776577   3.218990   1.007152
    35  H    6.609090   5.973268   5.067823   2.936239   1.010212
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.159160   0.000000
    33  H    2.981196   0.957816   0.000000
    34  H    3.462515   4.389657   4.530812   0.000000
    35  H    3.201039   4.027532   4.183058   1.622348   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.03D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.427371   -1.804863   -0.072559
      2          6           0        3.292023   -0.969217    0.485932
      3          1           0        4.632130   -2.628048    0.602800
      4          1           0        5.338122   -1.221895   -0.139460
      5          1           0        4.187458   -2.201378   -1.052844
      6          1           0        3.567243   -0.558887    1.454996
      7          6           0       -4.279612   -1.249722   -0.223966
      8          6           0       -2.921233   -0.884990    0.349258
      9          1           0       -4.330617   -1.040649   -1.286446
     10          1           0       -5.042319   -0.674617    0.285720
     11          1           0       -4.512631   -2.296965   -0.055893
     12          1           0       -2.902242   -1.186332    1.394344
     13         29           0       -0.525417    0.844416    0.036173
     14         17           0       -0.295568    3.013379    0.492296
     15          8           0       -0.315690    0.052515    2.208688
     16          8           0       -0.863257    1.029721   -2.133474
     17          1           0       -0.792992    1.902019   -2.516924
     18          1           0       -0.234413    0.482163   -2.620250
     19          1           0        0.582131    0.066099    2.714212
     20          1           0       -0.599273   -0.933763    2.265494
     21          7           0        2.090371   -1.822470    0.711208
     22          6           0        2.829606    0.214961   -0.355150
     23          8           0        1.668753    0.479809   -0.463746
     24          8           0        3.731252    0.964249   -0.915375
     25          1           0        4.627842    0.655405   -0.778317
     26          1           0        2.225157   -2.453820    1.495141
     27          1           0        1.859870   -2.382881   -0.104873
     28          1           0        1.273970   -1.248680    0.896627
     29          6           0       -1.762263   -1.642349   -0.273309
     30          7           0       -2.602524    0.543315    0.297077
     31          8           0       -0.659157   -1.131337   -0.373047
     32          8           0       -1.906235   -2.872939   -0.644324
     33          1           0       -2.805366   -3.192033   -0.559735
     34          1           0       -2.927903    1.011105    1.127532
     35          1           0       -3.060018    0.982670   -0.489177
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5039545      0.2814046      0.2178064
 Leave Link  202 at Tue Mar  9 00:21:51 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1971.1267435502 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2579
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     160
 GePol: Fraction of low-weight points (<1% of avg)   =       6.20%
 GePol: Cavity surface area                          =    343.842 Ang**2
 GePol: Cavity volume                                =    364.752 Ang**3
 Leave Link  301 at Tue Mar  9 00:21:51 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.11D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 00:21:52 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 00:21:52 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999948    0.006888   -0.002057    0.007169 Ang=   1.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.75261465322    
 Leave Link  401 at Tue Mar  9 00:22:04 2021, MaxMem=   805306368 cpu:        45.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19953723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for    626.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.36D-15 for   1916    940.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2579.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.95D-13 for   2177   2171.
 E= -2901.13770822510    
 DIIS: error= 4.51D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.13770822510     IErMin= 1 ErrMin= 4.51D-03
 ErrMax= 4.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 1.12D-01
 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.51D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.429 Goal=   None    Shift=    0.000
 Gap=     0.428 Goal=   None    Shift=    0.000
 GapD=    0.428 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.53D-03 MaxDP=8.35D-02              OVMax= 3.05D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.53D-03    CP:  9.94D-01
 E= -2901.16790186469     Delta-E=       -0.030193639589 Rises=F Damp=F
 DIIS: error= 8.73D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.16790186469     IErMin= 2 ErrMin= 8.73D-04
 ErrMax= 8.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-03 BMatP= 1.12D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03
 Coeff-Com: -0.391D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.387D-01 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=2.35D-04 MaxDP=3.29D-02 DE=-3.02D-02 OVMax= 1.00D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.07D-04    CP:  9.95D-01  1.07D+00
 E= -2901.16848690397     Delta-E=       -0.000585039284 Rises=F Damp=F
 DIIS: error= 1.09D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.16848690397     IErMin= 2 ErrMin= 8.73D-04
 ErrMax= 1.09D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-03 BMatP= 5.04D-03
 IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01
 Coeff-Com: -0.603D-01 0.587D+00 0.473D+00
 Coeff-En:   0.000D+00 0.270D+00 0.730D+00
 Coeff:     -0.140D-01 0.344D+00 0.670D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.37D-04 MaxDP=1.94D-02 DE=-5.85D-04 OVMax= 8.77D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.07D-04    CP:  9.96D-01  1.08D+00  6.13D-01
 E= -2901.16911674610     Delta-E=       -0.000629842127 Rises=F Damp=F
 DIIS: error= 9.20D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.16911674610     IErMin= 2 ErrMin= 8.73D-04
 ErrMax= 9.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 5.04D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03
 Coeff-Com: -0.158D-01 0.605D-01 0.408D+00 0.547D+00
 Coeff-En:   0.000D+00 0.000D+00 0.267D+00 0.733D+00
 Coeff:     -0.157D-01 0.600D-01 0.407D+00 0.549D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=4.92D-05 MaxDP=5.38D-03 DE=-6.30D-04 OVMax= 4.33D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.94D-05    CP:  9.96D-01  1.08D+00  7.84D-01  7.45D-01
 E= -2901.16949004017     Delta-E=       -0.000373294066 Rises=F Damp=F
 DIIS: error= 4.50D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.16949004017     IErMin= 5 ErrMin= 4.50D-04
 ErrMax= 4.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-05 BMatP= 2.97D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.50D-03
 Coeff-Com:  0.114D-02-0.627D-01 0.156D+00 0.311D+00 0.595D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.113D-02-0.625D-01 0.155D+00 0.310D+00 0.597D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=8.83D-04 DE=-3.73D-04 OVMax= 2.58D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.96D-01  1.08D+00  7.96D-01  7.48D-01  1.16D+00
 E= -2901.16952522205     Delta-E=       -0.000035181881 Rises=F Damp=F
 DIIS: error= 4.31D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.16952522205     IErMin= 6 ErrMin= 4.31D-04
 ErrMax= 4.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 9.60D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03
 Coeff-Com:  0.199D-02-0.222D-01-0.121D-01 0.282D-02 0.183D+00 0.846D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.198D-02-0.221D-01-0.120D-01 0.281D-02 0.183D+00 0.847D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.03D-06 MaxDP=9.95D-04 DE=-3.52D-05 OVMax= 2.67D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.47D-06    CP:  9.96D-01  1.08D+00  8.03D-01  7.71D-01  1.35D+00
                    CP:  1.36D+00
 E= -2901.16955737790     Delta-E=       -0.000032155852 Rises=F Damp=F
 DIIS: error= 4.17D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.16955737790     IErMin= 7 ErrMin= 4.17D-04
 ErrMax= 4.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 2.28D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
 Coeff-Com:  0.414D-03 0.906D-02-0.464D-01-0.833D-01-0.886D-01 0.328D+00
 Coeff-Com:  0.880D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.412D-03 0.902D-02-0.462D-01-0.830D-01-0.882D-01 0.327D+00
 Coeff:      0.881D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.56D-06 MaxDP=1.15D-03 DE=-3.22D-05 OVMax= 3.10D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.82D-06    CP:  9.96D-01  1.08D+00  8.05D-01  7.78D-01  1.59D+00
                    CP:  1.79D+00  1.88D+00
 E= -2901.16959257392     Delta-E=       -0.000035196021 Rises=F Damp=F
 DIIS: error= 3.97D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.16959257392     IErMin= 8 ErrMin= 3.97D-04
 ErrMax= 3.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 1.86D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-03
 Coeff-Com: -0.358D-02 0.476D-01 0.528D-02-0.363D-01-0.378D+00-0.134D+01
 Coeff-Com:  0.147D+00 0.256D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.357D-02 0.474D-01 0.525D-02-0.361D-01-0.377D+00-0.134D+01
 Coeff:      0.146D+00 0.255D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.64D-05 MaxDP=4.42D-03 DE=-3.52D-05 OVMax= 1.22D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  9.96D-01  1.08D+00  8.04D-01  8.09D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.16971337304     Delta-E=       -0.000120799119 Rises=F Damp=F
 DIIS: error= 3.23D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.16971337304     IErMin= 9 ErrMin= 3.23D-04
 ErrMax= 3.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.64D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03
 Coeff-Com: -0.214D-02 0.625D-02 0.692D-01 0.104D+00 0.151D-01-0.852D+00
 Coeff-Com: -0.128D+01 0.576D+00 0.237D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.213D-02 0.623D-02 0.690D-01 0.103D+00 0.150D-01-0.849D+00
 Coeff:     -0.128D+01 0.574D+00 0.236D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.26D-05 MaxDP=8.60D-03 DE=-1.21D-04 OVMax= 2.47D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.71D-05    CP:  9.96D-01  1.08D+00  8.11D-01  8.69D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.16987885712     Delta-E=       -0.000165484081 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.16987885712     IErMin=10 ErrMin= 1.68D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-06 BMatP= 1.12D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
 Coeff-Com: -0.952D-04-0.122D-01 0.387D-01 0.723D-01 0.137D+00-0.271D-01
 Coeff-Com: -0.755D+00-0.610D+00 0.142D+01 0.732D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.950D-04-0.122D-01 0.386D-01 0.722D-01 0.137D+00-0.270D-01
 Coeff:     -0.754D+00-0.609D+00 0.142D+01 0.733D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.54D-05 MaxDP=2.88D-03 DE=-1.65D-04 OVMax= 8.75D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.83D-06    CP:  9.96D-01  1.09D+00  8.12D-01  8.91D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
 E= -2901.16991249416     Delta-E=       -0.000033637040 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.16991249416     IErMin=11 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 6.36D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com: -0.533D-03 0.944D-02-0.654D-02-0.128D-01-0.119D+00-0.611D-01
 Coeff-Com:  0.143D+00 0.493D+00-0.536D+00-0.682D+00 0.177D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.533D-03 0.943D-02-0.653D-02-0.128D-01-0.118D+00-0.610D-01
 Coeff:      0.143D+00 0.492D+00-0.535D+00-0.681D+00 0.177D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=1.60D-03 DE=-3.36D-05 OVMax= 5.28D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.55D-06    CP:  9.95D-01  1.09D+00  8.11D-01  9.07D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.52D+00
 E= -2901.16992679855     Delta-E=       -0.000014304392 Rises=F Damp=F
 DIIS: error= 7.72D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.16992679855     IErMin=12 ErrMin= 7.72D-05
 ErrMax= 7.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 3.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-03 0.541D-02-0.703D-02-0.851D-02-0.933D-01 0.328D-01
 Coeff-Com: -0.365D-01 0.308D+00-0.393D+00-0.632D+00 0.771D+00 0.105D+01
 Coeff:     -0.220D-03 0.541D-02-0.703D-02-0.851D-02-0.933D-01 0.328D-01
 Coeff:     -0.365D-01 0.308D+00-0.393D+00-0.632D+00 0.771D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.09D-05 MaxDP=3.39D-03 DE=-1.43D-05 OVMax= 1.07D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.76D-06    CP:  9.95D-01  1.09D+00  8.08D-01  9.38D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  2.55D+00  1.00D+00
 E= -2901.16994047086     Delta-E=       -0.000013672309 Rises=F Damp=F
 DIIS: error= 4.20D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.16994047086     IErMin=13 ErrMin= 4.20D-05
 ErrMax= 4.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-07 BMatP= 1.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-03 0.540D-02-0.478D-02-0.140D-01-0.419D-01-0.869D-01
 Coeff-Com:  0.104D+00 0.220D+00-0.173D+00-0.276D+00-0.535D-01 0.431D+00
 Coeff-Com:  0.890D+00
 Coeff:     -0.261D-03 0.540D-02-0.478D-02-0.140D-01-0.419D-01-0.869D-01
 Coeff:      0.104D+00 0.220D+00-0.173D+00-0.276D+00-0.535D-01 0.431D+00
 Coeff:      0.890D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.51D-06 MaxDP=3.34D-04 DE=-1.37D-05 OVMax= 1.32D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.55D-07    CP:  9.95D-01  1.09D+00  8.08D-01  9.39D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  2.68D+00  1.43D+00  1.00D+00
 E= -2901.16994119384     Delta-E=       -0.000000722978 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.16994119384     IErMin=14 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 6.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-04-0.455D-03 0.611D-03 0.308D-03 0.112D-01 0.160D-02
 Coeff-Com:  0.755D-03-0.531D-01 0.805D-01 0.103D+00-0.224D+00-0.121D+00
 Coeff-Com:  0.297D+00 0.904D+00
 Coeff:      0.126D-04-0.455D-03 0.611D-03 0.308D-03 0.112D-01 0.160D-02
 Coeff:      0.755D-03-0.531D-01 0.805D-01 0.103D+00-0.224D+00-0.121D+00
 Coeff:      0.297D+00 0.904D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.81D-06 MaxDP=2.04D-04 DE=-7.23D-07 OVMax= 6.47D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.13D-07    CP:  9.95D-01  1.09D+00  8.07D-01  9.41D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  2.73D+00  1.53D+00  1.15D+00  1.31D+00
 E= -2901.16994143074     Delta-E=       -0.000000236897 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.16994143074     IErMin=15 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 1.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03-0.196D-02 0.600D-03 0.366D-02 0.129D-01 0.511D-01
 Coeff-Com: -0.297D-01-0.858D-01 0.399D-01 0.108D+00 0.859D-02-0.179D+00
 Coeff-Com: -0.175D+00-0.705D-01 0.132D+01
 Coeff:      0.119D-03-0.196D-02 0.600D-03 0.366D-02 0.129D-01 0.511D-01
 Coeff:     -0.297D-01-0.858D-01 0.399D-01 0.108D+00 0.859D-02-0.179D+00
 Coeff:     -0.175D+00-0.705D-01 0.132D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.40D-04 DE=-2.37D-07 OVMax= 3.96D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.43D-07    CP:  9.95D-01  1.09D+00  8.07D-01  9.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  2.74D+00  1.57D+00  1.27D+00  1.69D+00  2.05D+00
 E= -2901.16994163021     Delta-E=       -0.000000199472 Rises=F Damp=F
 DIIS: error= 3.15D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.16994163021     IErMin=16 ErrMin= 3.15D-05
 ErrMax= 3.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 8.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-05 0.993D-03-0.239D-02-0.403D-02-0.145D-01-0.139D-02
 Coeff-Com:  0.484D-01 0.793D-01-0.157D+00-0.122D+00 0.298D+00 0.536D-01
 Coeff-Com: -0.340D+00-0.110D+01 0.432D+00 0.182D+01
 Coeff:     -0.340D-05 0.993D-03-0.239D-02-0.403D-02-0.145D-01-0.139D-02
 Coeff:      0.484D-01 0.793D-01-0.157D+00-0.122D+00 0.298D+00 0.536D-01
 Coeff:     -0.340D+00-0.110D+01 0.432D+00 0.182D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=1.90D-04 DE=-1.99D-07 OVMax= 7.47D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.73D-07    CP:  9.95D-01  1.09D+00  8.07D-01  9.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  2.75D+00  1.69D+00  1.40D+00  2.57D+00  3.00D+00
                    CP:  2.89D+00
 E= -2901.16994194312     Delta-E=       -0.000000312913 Rises=F Damp=F
 DIIS: error= 2.25D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.16994194312     IErMin=17 ErrMin= 2.25D-05
 ErrMax= 2.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 5.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.817D-04 0.173D-02-0.129D-02-0.447D-02-0.121D-01-0.436D-01
 Coeff-Com:  0.420D-01 0.823D-01-0.940D-01-0.148D+00 0.175D+00 0.190D+00
 Coeff-Com: -0.441D-01-0.443D+00-0.995D+00 0.781D+00 0.151D+01
 Coeff:     -0.817D-04 0.173D-02-0.129D-02-0.447D-02-0.121D-01-0.436D-01
 Coeff:      0.420D-01 0.823D-01-0.940D-01-0.148D+00 0.175D+00 0.190D+00
 Coeff:     -0.441D-01-0.443D+00-0.995D+00 0.781D+00 0.151D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=2.08D-04 DE=-3.13D-07 OVMax= 9.04D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  9.95D-01  1.09D+00  8.07D-01  9.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  2.77D+00  1.72D+00  1.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.76D+00
 E= -2901.16994219010     Delta-E=       -0.000000246974 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.16994219010     IErMin=18 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 3.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.498D-04 0.502D-03 0.577D-03-0.528D-03 0.121D-02-0.298D-01
 Coeff-Com:  0.783D-02 0.498D-02 0.385D-01 0.504D-03-0.101D+00 0.257D-01
 Coeff-Com:  0.123D+00 0.612D+00-0.526D+00-0.101D+01 0.594D+00 0.126D+01
 Coeff:     -0.498D-04 0.502D-03 0.577D-03-0.528D-03 0.121D-02-0.298D-01
 Coeff:      0.783D-02 0.498D-02 0.385D-01 0.504D-03-0.101D+00 0.257D-01
 Coeff:      0.123D+00 0.612D+00-0.526D+00-0.101D+01 0.594D+00 0.126D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.66D-04 DE=-2.47D-07 OVMax= 6.73D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.73D-07    CP:  9.95D-01  1.09D+00  8.07D-01  9.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  2.80D+00  1.80D+00  1.66D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.80D+00
 E= -2901.16994227682     Delta-E=       -0.000000086722 Rises=F Damp=F
 DIIS: error= 3.92D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.16994227682     IErMin=19 ErrMin= 3.92D-06
 ErrMax= 3.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 2.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-05-0.444D-03 0.996D-03 0.189D-02 0.514D-02 0.545D-03
 Coeff-Com: -0.180D-01-0.282D-01 0.578D-01 0.505D-01-0.105D+00-0.420D-01
 Coeff-Com:  0.492D-01 0.461D+00 0.773D-01-0.831D+00-0.151D+00 0.675D+00
 Coeff-Com:  0.796D+00
 Coeff:      0.365D-05-0.444D-03 0.996D-03 0.189D-02 0.514D-02 0.545D-03
 Coeff:     -0.180D-01-0.282D-01 0.578D-01 0.505D-01-0.105D+00-0.420D-01
 Coeff:      0.492D-01 0.461D+00 0.773D-01-0.831D+00-0.151D+00 0.675D+00
 Coeff:      0.796D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.25D-07 MaxDP=6.40D-05 DE=-8.67D-08 OVMax= 2.74D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  9.95D-01  1.09D+00  8.07D-01  9.44D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  2.81D+00  1.81D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.15D+00  1.44D+00
 E= -2901.16994228818     Delta-E=       -0.000000011360 Rises=F Damp=F
 DIIS: error= 7.38D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16994228818     IErMin=20 ErrMin= 7.38D-07
 ErrMax= 7.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 4.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.795D-05-0.180D-03 0.188D-03 0.654D-03 0.756D-03 0.511D-02
 Coeff-Com: -0.762D-02-0.530D-02 0.575D-02 0.883D-02-0.230D-02-0.712D-02
 Coeff-Com: -0.190D-01-0.246D-01 0.990D-01 0.134D-01-0.972D-01-0.924D-01
 Coeff-Com:  0.140D+00 0.982D+00
 Coeff:      0.795D-05-0.180D-03 0.188D-03 0.654D-03 0.756D-03 0.511D-02
 Coeff:     -0.762D-02-0.530D-02 0.575D-02 0.883D-02-0.230D-02-0.712D-02
 Coeff:     -0.190D-01-0.246D-01 0.990D-01 0.134D-01-0.972D-01-0.924D-01
 Coeff:      0.140D+00 0.982D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=1.61D-05 DE=-1.14D-08 OVMax= 5.39D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.16994228918     Delta-E=       -0.000000000999 Rises=F Damp=F
 DIIS: error= 2.97D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16994228918     IErMin=20 ErrMin= 2.97D-07
 ErrMax= 2.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 4.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.942D-04-0.197D-03-0.411D-03-0.921D-03-0.917D-03 0.406D-02
 Coeff-Com:  0.576D-02-0.980D-02-0.890D-02 0.147D-01 0.736D-02-0.725D-02
 Coeff-Com: -0.716D-01-0.921D-02 0.136D+00 0.265D-01-0.129D+00-0.135D+00
 Coeff-Com:  0.238D-01 0.116D+01
 Coeff:      0.942D-04-0.197D-03-0.411D-03-0.921D-03-0.917D-03 0.406D-02
 Coeff:      0.576D-02-0.980D-02-0.890D-02 0.147D-01 0.736D-02-0.725D-02
 Coeff:     -0.716D-01-0.921D-02 0.136D+00 0.265D-01-0.129D+00-0.135D+00
 Coeff:      0.238D-01 0.116D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.08D-08 MaxDP=9.33D-06 DE=-9.99D-10 OVMax= 1.11D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.08D-08    CP:  1.00D+00
 E= -2901.16994228933     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16994228933     IErMin=20 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-11 BMatP= 1.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-05-0.394D-04 0.104D-03-0.298D-03 0.282D-03-0.834D-03
 Coeff-Com:  0.349D-03-0.105D-02 0.126D-02 0.271D-02 0.511D-02-0.144D-03
 Coeff-Com: -0.285D-01 0.378D-02 0.253D-01 0.204D-01-0.368D-01-0.210D+00
 Coeff-Com:  0.114D+00 0.110D+01
 Coeff:     -0.587D-05-0.394D-04 0.104D-03-0.298D-03 0.282D-03-0.834D-03
 Coeff:      0.349D-03-0.105D-02 0.126D-02 0.271D-02 0.511D-02-0.144D-03
 Coeff:     -0.285D-01 0.378D-02 0.253D-01 0.204D-01-0.368D-01-0.210D+00
 Coeff:      0.114D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.59D-08 MaxDP=5.35D-06 DE=-1.50D-10 OVMax= 9.02D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.00D+00  1.16D+00
 E= -2901.16994228928     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.16994228933     IErMin=20 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 5.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-05 0.923D-05-0.104D-03-0.163D-03-0.586D-03 0.151D-02
 Coeff-Com:  0.997D-03-0.332D-02-0.752D-03 0.318D-02 0.196D-01-0.510D-02
 Coeff-Com: -0.355D-01 0.161D-02 0.392D-01 0.254D-01-0.873D-01-0.343D+00
 Coeff-Com:  0.411D+00 0.973D+00
 Coeff:     -0.488D-05 0.923D-05-0.104D-03-0.163D-03-0.586D-03 0.151D-02
 Coeff:      0.997D-03-0.332D-02-0.752D-03 0.318D-02 0.196D-01-0.510D-02
 Coeff:     -0.355D-01 0.161D-02 0.392D-01 0.254D-01-0.873D-01-0.343D+00
 Coeff:      0.411D+00 0.973D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=3.46D-06 DE= 4.91D-11 OVMax= 5.29D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  1.43D+00  1.02D+00
 E= -2901.16994228933     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 7.56D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.16994228933     IErMin=20 ErrMin= 7.56D-08
 ErrMax= 7.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 1.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04 0.519D-04-0.287D-04-0.524D-04 0.363D-03 0.529D-03
 Coeff-Com: -0.148D-02-0.811D-03 0.239D-03 0.553D-02 0.288D-02-0.943D-02
 Coeff-Com: -0.306D-02 0.528D-02 0.115D-01 0.170D-01-0.867D-01-0.152D+00
 Coeff-Com:  0.202D+00 0.101D+01
 Coeff:      0.105D-04 0.519D-04-0.287D-04-0.524D-04 0.363D-03 0.529D-03
 Coeff:     -0.148D-02-0.811D-03 0.239D-03 0.553D-02 0.288D-02-0.943D-02
 Coeff:     -0.306D-02 0.528D-02 0.115D-01 0.170D-01-0.867D-01-0.152D+00
 Coeff:      0.202D+00 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.43D-09 MaxDP=1.36D-06 DE=-4.91D-11 OVMax= 1.74D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.26D-09    CP:  1.00D+00  1.51D+00  1.04D+00  1.41D+00
 E= -2901.16994228933     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 6.59D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.16994228933     IErMin=20 ErrMin= 6.59D-08
 ErrMax= 6.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 2.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.101D-03-0.242D-04-0.217D-03-0.137D-03 0.820D-03
 Coeff-Com:  0.336D-03-0.410D-03-0.472D-02-0.290D-04 0.779D-02-0.476D-04
 Coeff-Com: -0.713D-02-0.480D-02 0.227D-01 0.713D-01-0.130D+00-0.192D+00
 Coeff-Com:  0.225D+00 0.101D+01
 Coeff:      0.101D-03-0.101D-03-0.242D-04-0.217D-03-0.137D-03 0.820D-03
 Coeff:      0.336D-03-0.410D-03-0.472D-02-0.290D-04 0.779D-02-0.476D-04
 Coeff:     -0.713D-02-0.480D-02 0.227D-01 0.713D-01-0.130D+00-0.192D+00
 Coeff:      0.225D+00 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.97D-09 MaxDP=6.79D-07 DE=-7.28D-12 OVMax= 2.30D-06

 Error on total polarization charges =  0.01214
 SCF Done:  E(UBHandHLYP) =  -2901.16994229     A.U. after   25 cycles
            NFock= 25  Conv=0.70D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7523 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896695032644D+03 PE=-1.079479106541D+04 EE= 3.025799346928D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7523,   after     0.7500
 Leave Link  502 at Tue Mar  9 00:53:16 2021, MaxMem=   805306368 cpu:      7489.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 Leave Link  701 at Tue Mar  9 00:53:25 2021, MaxMem=   805306368 cpu:        33.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 00:53:25 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 00:55:51 2021, MaxMem=   805306368 cpu:       584.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.15404351D+00-7.48290251D+00 1.25560105D+00
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000068416   -0.000194070   -0.000688556
      2        6           0.000016267    0.000419229    0.000307871
      3        1           0.000065175   -0.000597203   -0.000572873
      4        1          -0.000153940   -0.000116378    0.000024042
      5        1          -0.000097124   -0.000497345    0.000122753
      6        1           0.000011507    0.000747871   -0.001166275
      7        6           0.000704561    0.000363658   -0.000208014
      8        6           0.000061708    0.000629899   -0.000168876
      9        1           0.000391813    0.000204148   -0.000299919
     10        1           0.000127123   -0.000092461   -0.000200641
     11        1           0.000876452    0.000152197   -0.000138218
     12        1          -0.000128664    0.000292224    0.000013119
     13       29           0.002347092    0.000423246   -0.000776272
     14       17          -0.000176873    0.000408659    0.000552567
     15        8          -0.071920475    0.026295375    0.023998096
     16        8          -0.011677542   -0.001726848   -0.008164169
     17        1           0.000543634    0.000079356    0.000969543
     18        1           0.009822707    0.000160645    0.003721317
     19        1           0.048863168    0.028620521   -0.024000203
     20        1           0.021456749   -0.056648027    0.006766448
     21        7          -0.000236951    0.000138326   -0.000505162
     22        6          -0.007657060   -0.000830499    0.002823440
     23        8           0.011199764    0.005753194   -0.000012295
     24        8          -0.003368982   -0.002678197   -0.000567955
     25        1           0.001121020   -0.000714712   -0.000797106
     26        1          -0.000109796   -0.000465885   -0.001048981
     27        1          -0.000901258   -0.000421777    0.000347664
     28        1          -0.001499152    0.001620801   -0.000709049
     29        6           0.000618721    0.001433119   -0.000231766
     30        7          -0.000464623   -0.001378124   -0.000198958
     31        8           0.000349167   -0.001731892    0.000625215
     32        8           0.000235674   -0.000841259   -0.000080984
     33        1          -0.000267936    0.000284195    0.000025207
     34        1           0.000739154    0.000923084   -0.000293205
     35        1          -0.000822665   -0.000015072    0.000532196
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.071920475 RMS     0.011765588
 Leave Link  716 at Tue Mar  9 00:55:51 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  13 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   12
 DE=  5.91D-03 DEPred=-9.03D-03 R=-6.54D-01
 Trust test=-6.54D-01 RLast= 7.95D-01 DXMaxT set to 3.57D-01
 ITU= -1  0  0  0  1  0 -1  1  0  0  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.69551.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.83031  -0.00007   0.02591   0.00000   0.02591  -7.80440
    Y1       -3.08319  -0.00019  -0.00196   0.00000  -0.00196  -3.08515
    Z1       -0.41742  -0.00069  -0.01920   0.00000  -0.01920  -0.43662
    X2       -5.20760   0.00002   0.01550   0.00000   0.01550  -5.19210
    Y2       -3.06555   0.00042   0.02575   0.00000   0.02575  -3.03980
    Z2        0.73661   0.00031   0.00251   0.00000   0.00251   0.73911
    X3       -9.10069   0.00007   0.01357   0.00000   0.01357  -9.08712
    Y3       -2.00201  -0.00060   0.00096   0.00000   0.00096  -2.00105
    Z3        0.77236  -0.00057  -0.03519   0.00000  -0.03519   0.73717
    X4       -8.57672  -0.00015   0.03401   0.00000   0.03401  -8.54270
    Y4       -4.98787  -0.00012  -0.00596   0.00000  -0.00596  -4.99383
    Z4       -0.49982   0.00002  -0.00033   0.00000  -0.00033  -0.50015
    X5       -7.83180  -0.00010   0.02858   0.00000   0.02858  -7.80323
    Y5       -2.28093  -0.00050  -0.01794   0.00000  -0.01794  -2.29888
    Z5       -2.30289   0.00012  -0.02515   0.00000  -0.02515  -2.32805
    X6       -5.24414   0.00001  -0.00038   0.00000  -0.00038  -5.24452
    Y6       -3.92882   0.00075   0.04403   0.00000   0.04403  -3.88479
    Z6        2.60174  -0.00117   0.00997   0.00000   0.00997   2.61171
    X7        6.13014   0.00070  -0.02411   0.00000  -0.02411   6.10603
    Y7        5.69215   0.00036  -0.02351   0.00000  -0.02351   5.66864
    Z7       -0.51518  -0.00021   0.02236   0.00000   0.02236  -0.49282
    X8        4.41200   0.00006  -0.03290   0.00000  -0.03290   4.37910
    Y8        3.67172   0.00063  -0.03285   0.00000  -0.03285   3.63887
    Z8        0.58192  -0.00017  -0.00408   0.00000  -0.00408   0.57783
    X9        6.51396   0.00039  -0.02281   0.00000  -0.02281   6.49115
    Y9        5.35286   0.00020   0.00618   0.00000   0.00618   5.35904
    Z9       -2.49866  -0.00030   0.01790   0.00000   0.01790  -2.48076
   X10        7.89774   0.00013  -0.02520   0.00000  -0.02520   7.87254
   Y10        5.69259  -0.00009  -0.03300   0.00000  -0.03300   5.65959
   Z10        0.51524  -0.00020   0.02753   0.00000   0.02753   0.54278
   X11        5.31854   0.00088  -0.02478   0.00000  -0.02478   5.29376
   Y11        7.56443   0.00015  -0.02451   0.00000  -0.02451   7.53992
   Z11       -0.29820  -0.00014   0.04517   0.00000   0.04517  -0.25303
   X12        3.97653  -0.00013  -0.02783   0.00000  -0.02783   3.94870
   Y12        4.18638   0.00029  -0.05295   0.00000  -0.05295   4.13343
   Z12        2.52392   0.00001   0.00219   0.00000   0.00219   2.52611
   X13        2.67448   0.00235   0.02107   0.00000   0.02107   2.69555
   Y13       -1.64817   0.00042   0.00465   0.00000   0.00465  -1.64351
   Z13        0.12583  -0.00078  -0.06037   0.00000  -0.06037   0.06546
   X14        4.68597  -0.00018   0.07504   0.00000   0.07504   4.76100
   Y14       -5.18878   0.00041   0.04226   0.00000   0.04226  -5.14652
   Z14        1.19791   0.00055  -0.04747   0.00000  -0.04747   1.15044
   X15        1.32568  -0.07192   0.00211   0.00000   0.00211   1.32779
   Y15       -0.51351   0.02630   0.08260   0.00000   0.08260  -0.43091
   Z15        4.14386   0.02400   0.23438   0.00000   0.23438   4.37824
   X16        3.54931  -0.01168  -0.04546   0.00000  -0.04546   3.50385
   Y16       -1.71268  -0.00173  -0.01751   0.00000  -0.01751  -1.73019
   Z16       -3.94492  -0.00816  -0.12830   0.00000  -0.12830  -4.07322
   X17        4.43214   0.00054   0.00348   0.00000   0.00348   4.43562
   Y17       -3.15253   0.00008  -0.03014   0.00000  -0.03014  -3.18267
   Z17       -4.58318   0.00097  -0.04787   0.00000  -0.04787  -4.63105
   X18        2.01557   0.00982  -0.07685   0.00000  -0.07685   1.93872
   Y18       -1.60549   0.00016  -0.16166   0.00000  -0.16166  -1.76715
   Z18       -4.92734   0.00372   0.00067   0.00000   0.00067  -4.92668
   X19       -0.07010   0.04886   0.00231   0.00000   0.00231  -0.06779
   Y19       -1.49179   0.02862   0.11896   0.00000   0.11896  -1.37283
   Z19        5.08546  -0.02400  -0.03588   0.00000  -0.03588   5.04957
   X20        0.66669   0.02146   0.07463   0.00000   0.07463   0.74132
   Y20        1.31351  -0.05665   0.00724   0.00000   0.00724   1.32075
   Z20        4.15769   0.00677   0.05499   0.00000   0.05499   4.21268
   X21       -4.32529  -0.00024   0.00169   0.00000   0.00169  -4.32360
   Y21       -0.41408   0.00014   0.03288   0.00000   0.03288  -0.38120
   Z21        1.09555  -0.00051  -0.01283   0.00000  -0.01283   1.08271
   X22       -3.13217  -0.00766   0.05580   0.00000   0.05580  -3.07637
   Y22       -4.42579  -0.00083   0.01760   0.00000   0.01760  -4.40819
   Z22       -0.72621   0.00282   0.06664   0.00000   0.06664  -0.65957
   X23       -1.05390   0.01120   0.08292   0.00000   0.08292  -0.97098
   Y23       -3.55413   0.00575  -0.01386   0.00000  -0.01386  -3.56799
   Z23       -0.88717  -0.00001   0.20850   0.00000   0.20850  -0.67867
   X24       -3.64621  -0.00337   0.06539   0.00000   0.06539  -3.58083
   Y24       -6.61008  -0.00268   0.05381   0.00000   0.05381  -6.55627
   Z24       -1.72293  -0.00057  -0.02087   0.00000  -0.02087  -1.74381
   X25       -5.37030   0.00112   0.04834   0.00000   0.04834  -5.32196
   Y25       -7.11994  -0.00071   0.09235   0.00000   0.09235  -7.02759
   Z25       -1.50858  -0.00080  -0.14995   0.00000  -0.14995  -1.65853
   X26       -5.28425  -0.00011   0.01150   0.00000   0.01150  -5.27275
   Y26        0.45876  -0.00047   0.03347   0.00000   0.03347   0.49223
   Z26        2.51028  -0.00105  -0.00650   0.00000  -0.00650   2.50378
   X27       -4.53378  -0.00090  -0.01703   0.00000  -0.01703  -4.55081
   Y27        0.64027  -0.00042   0.02746   0.00000   0.02746   0.66773
   Z27       -0.49645   0.00035  -0.01354   0.00000  -0.01354  -0.50999
   X28       -2.45409  -0.00150   0.00634   0.00000   0.00634  -2.44775
   Y28       -0.37534   0.00162   0.03753   0.00000   0.03753  -0.33781
   Z28        1.51475  -0.00071  -0.03483   0.00000  -0.03483   1.47992
   X29        1.84408   0.00062  -0.03397   0.00000  -0.03397   1.81011
   Y29        3.50357   0.00143  -0.01909   0.00000  -0.01909   3.48448
   Z29       -0.68563  -0.00023   0.00563   0.00000   0.00563  -0.68000
   X30        5.50509  -0.00046  -0.04787   0.00000  -0.04787   5.45722
   Y30        1.12980  -0.00138  -0.04860   0.00000  -0.04860   1.08121
   Z30        0.62006  -0.00020  -0.03461   0.00000  -0.03461   0.58546
   X31        0.72588   0.00035  -0.03532   0.00000  -0.03532   0.69055
   Y31        1.49379  -0.00173  -0.02188   0.00000  -0.02188   1.47191
   Z31       -0.84007   0.00063   0.01845   0.00000   0.01845  -0.82162
   X32        0.73151   0.00024  -0.03261   0.00000  -0.03261   0.69890
   Y32        5.51938  -0.00084  -0.01901   0.00000  -0.01901   5.50037
   Z32       -1.50546  -0.00008   0.01207   0.00000   0.01207  -1.49340
   X33        1.75033  -0.00027  -0.03787   0.00000  -0.03787   1.71246
   Y33        7.00870   0.00028  -0.01542   0.00000  -0.01542   6.99328
   Z33       -1.36372   0.00003   0.02219   0.00000   0.02219  -1.34153
   X34        6.46171   0.00074  -0.03918   0.00000  -0.03918   6.42254
   Y34        0.83337   0.00092  -0.05853   0.00000  -0.05853   0.77484
   Z34        2.23850  -0.00029  -0.03926   0.00000  -0.03926   2.19924
   X35        6.74645  -0.00082  -0.04402   0.00000  -0.04402   6.70243
   Y35        0.90771  -0.00002  -0.02936   0.00000  -0.02936   0.87834
   Z35       -0.81314   0.00053  -0.03490   0.00000  -0.03490  -0.84804
         Item               Value     Threshold  Converged?
 Maximum Force            0.071920     0.000450     NO 
 RMS     Force            0.011766     0.000300     NO 
 Maximum Displacement     0.234380     0.001800     NO 
 RMS     Displacement     0.053951     0.001200     NO 
 Predicted change in Energy=-9.636905D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 00:55:51 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.129912   -1.632591   -0.231048
      2          6           0       -2.747540   -1.608591    0.391122
      3          1           0       -4.808699   -1.058909    0.390095
      4          1           0       -4.520604   -2.642620   -0.264671
      5          1           0       -4.129289   -1.216513   -1.231950
      6          1           0       -2.775280   -2.055742    1.382056
      7          6           0        3.231170    2.999714   -0.260790
      8          6           0        2.317318    1.925605    0.305777
      9          1           0        3.434970    2.835880   -1.312764
     10          1           0        4.165966    2.994924    0.287225
     11          1           0        2.801337    3.989954   -0.133896
     12          1           0        2.089562    2.187320    1.336759
     13         29           0        1.426425   -0.869711    0.034642
     14         17           0        2.519415   -2.723420    0.608785
     15          8           0        0.702637   -0.228025    2.316866
     16          8           0        1.854158   -0.915575   -2.155455
     17          1           0        2.347227   -1.684195   -2.450647
     18          1           0        1.025928   -0.935137   -2.607086
     19          1           0       -0.035873   -0.726470    2.672119
     20          1           0        0.392292    0.698909    2.229254
     21          7           0       -2.287952   -0.201721    0.572946
     22          6           0       -1.627946   -2.332712   -0.349027
     23          8           0       -0.513820   -1.888097   -0.359139
     24          8           0       -1.894892   -3.469431   -0.922783
     25          1           0       -2.816260   -3.718840   -0.877655
     26          1           0       -2.790220    0.260477    1.324942
     27          1           0       -2.408186    0.353348   -0.269875
     28          1           0       -1.295291   -0.178762    0.783141
     29          6           0        0.957869    1.843906   -0.359843
     30          7           0        2.887836    0.572151    0.309811
     31          8           0        0.365425    0.778900   -0.434784
     32          8           0        0.369841    2.910672   -0.790272
     33          1           0        0.906195    3.700682   -0.709908
     34          1           0        3.398661    0.410030    1.163788
     35          1           0        3.546772    0.464800   -0.448765
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516122   0.000000
     3  H    1.084288   2.133197   0.000000
     4  H    1.083480   2.154771   1.737773   0.000000
     5  H    1.083941   2.167330   1.765635   1.767071   0.000000
     6  H    2.148531   1.087504   2.472338   2.470281   3.061155
     7  C    8.697394   7.576703   9.029705   9.587802   8.537920
     8  C    7.383476   6.176617   7.726225   8.243256   7.334593
     9  H    8.852388   7.802561   9.275084   9.716152   8.581750
    10  H    9.513364   8.306606   9.848288  10.370294   9.426312
    11  H    8.925507   7.899961   9.147581   9.880231   8.737654
    12  H    7.465360   6.220990   7.682460   8.341894   7.540455
    13  Cu   5.614754   4.253822   6.248113   6.212886   5.708808
    14  Cl   6.790345   5.388045   7.517957   7.094457   7.061469
    15  O    5.640763   4.185471   5.897257   6.306889   6.076077
    16  O    6.326654   5.304804   7.134006   6.869886   6.061771
    17  H    6.847088   5.834211   7.724512   7.270775   6.606755
    18  H    5.719676   4.866400   6.560586   6.258309   5.342887
    19  H    5.100058   3.651605   5.300757   5.692906   5.677847
    20  H    5.651487   4.308344   5.789883   6.443758   6.007784
    21  N    2.467106   1.491162   2.668777   3.412378   2.770916
    22  C    2.600754   1.525012   3.505149   2.910434   2.877876
    23  O    3.627371   2.372872   4.437893   4.078302   3.779477
    24  O    2.974524   2.432300   4.003066   2.830387   3.188065
    25  H    2.548768   2.463264   3.556998   2.106843   2.848019
    26  H    2.792774   2.089798   2.586306   3.734846   3.242268
    27  H    2.628651   2.097923   2.862253   3.665810   2.520366
    28  H    3.343243   2.075359   3.643238   4.191795   3.628920
    29  C    6.163452   5.119935   6.499389   7.081782   6.000493
    30  N    7.375785   6.043154   7.867876   8.096281   7.403809
    31  O    5.105375   4.009087   5.552435   5.967329   4.981928
    32  O    6.418859   5.615825   6.630846   7.418339   6.121348
    33  H    7.350884   6.538381   7.518227   8.359777   7.057438
    34  H    7.924474   6.515184   8.373599   8.606621   8.065683
    35  H    7.961026   6.680024   8.534593   8.647109   7.896968
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.020849   0.000000
     8  C    6.553172   1.519814   0.000000
     9  H    8.352079   1.083986   2.167353   0.000000
    10  H    8.653831   1.083600   2.135717   1.766243   0.000000
    11  H    8.363445   1.086937   2.165438   1.767231   1.740586
    12  H    6.455410   2.124951   1.087792   3.041500   2.462763
    13  Cu   4.569083   4.279817   2.946353   4.425060   4.743868
    14  Cl   5.392360   5.832411   4.663270   5.952848   5.959361
    15  O    4.038605   4.843148   3.360029   5.479723   5.147960
    16  O    5.936806   4.562390   3.787411   4.157223   5.157823
    17  H    6.408412   5.245554   4.541963   4.786339   5.718209
    18  H    5.623006   5.084412   4.282091   4.658253   5.803641
    19  H    3.306899   5.758469   4.262696   6.373097   6.098519
    20  H    4.282448   4.421906   2.985008   5.135214   4.825327
    21  N    2.080755   6.434672   5.079902   6.747945   7.207859
    22  C    2.095170   7.214816   5.841844   7.299058   7.896705
    23  O    2.859033   6.158353   4.796017   6.230433   6.794268
    24  O    2.843569   8.280373   6.954027   8.265377   8.943489
    25  H    2.806041   9.060403   7.721003   9.068161   9.756180
    26  H    2.316971   6.802580   5.467933   7.234858   7.546031
    27  H    2.944036   6.229420   5.013358   6.433743   7.106881
    28  H    2.464168   5.628619   4.207990   5.988009   6.335893
    29  C    5.672554   2.552176   1.515858   2.833390   3.469211
    30  N    6.334542   2.517246   1.468791   2.838410   2.739335
    31  O    4.604360   3.629708   2.381858   3.797910   4.458270
    32  O    6.267062   2.911268   2.442201   3.110242   3.946982
    33  H    7.146047   2.469528   2.484709   2.739711   3.481160
    34  H    6.651709   2.960395   2.049989   3.466897   2.835277
    35  H    7.047934   2.561392   2.053008   2.526067   2.706771
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.432887   0.000000
    13  Cu   5.053229   3.388317   0.000000
    14  Cl   6.760210   4.982979   2.227219   0.000000
    15  O    5.310567   2.952636   2.478744   3.527778   0.000000
    16  O    5.389625   4.677492   2.231947   3.369258   4.669088
    17  H    6.145691   5.422127   2.772711   3.235701   5.249218
    18  H    5.790101   5.141495   2.672715   3.971182   4.984960
    19  H    6.178036   3.845884   3.019125   3.843781   0.959192
    20  H    4.713698   2.427476   2.889000   4.343145   0.981426
    21  N    6.631035   5.045152   3.812162   5.428723   3.462018
    22  C    7.722755   6.090356   3.408337   4.274420   4.119261
    23  O    6.752221   5.124714   2.226370   3.291679   3.375886
    24  O    8.849821   7.278752   4.325085   4.731632   5.267750
    25  H    9.567449   7.990835   5.191358   5.627592   5.896897
    26  H    6.877697   5.246440   4.552175   6.132597   3.663686
    27  H    6.354725   5.116099   4.036440   5.875355   4.087352
    28  H    5.916207   4.166781   2.906097   4.588863   2.519217
    29  C    2.838124   2.068121   2.781884   4.923123   3.394527
    30  N    3.447569   2.073797   2.071329   3.329550   3.073052
    31  O    4.041667   2.845112   2.015936   4.242046   2.949438
    32  O    2.740046   2.829301   4.011003   6.190397   4.429049
    33  H    2.001757   2.807039   4.659773   6.753555   4.963621
    34  H    3.854430   2.214140   2.608145   3.301456   3.000875
    35  H    3.616839   2.877261   2.551562   3.512637   4.027136
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959705   0.000000
    18  H    0.943566   1.526889   0.000000
    19  H    5.187817   5.730544   5.388967   0.000000
    20  H    4.895843   5.603787   5.144102   1.552790   0.000000
    21  N    5.011071   5.729287   4.651054   3.123099   3.276919
    22  C    4.170912   4.543059   3.754343   3.773862   4.463141
    23  O    3.127278   3.549869   2.886559   3.281209   3.770069
    24  O    4.700748   4.849434   4.217904   4.889081   5.704525
    25  H    5.594986   5.768508   5.049984   5.411629   6.282053
    26  H    5.921698   6.665597   5.608326   3.221083   3.337422
    27  H    4.830441   5.614384   4.349241   3.930547   3.769315
    28  H    4.370042   5.098201   4.177774   2.335456   2.389453
    29  C    3.412081   4.330044   3.574607   4.097212   2.886922
    30  N    3.059306   3.606034   3.774507   3.976806   3.150884
    31  O    2.836949   3.749411   2.844835   3.475632   2.665373
    32  O    4.325169   5.270645   4.303662   5.038010   3.742985
    33  H    4.929307   5.839833   5.010433   5.650244   4.232423
    34  H    3.893597   4.307602   4.653904   3.919530   3.202643
    35  H    2.771853   3.172479   3.601781   4.898406   4.144555
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.413870   0.000000
    23  O    2.619197   1.199610   0.000000
    24  O    3.615194   1.300994   2.173861   0.000000
    25  H    3.841026   1.900759   2.986923   0.955594   0.000000
    26  H    1.015578   3.298134   3.554504   4.445908   4.548305
    27  H    1.016320   2.798207   2.936098   3.911956   4.137468
    28  H    1.014931   2.456006   2.199393   3.754757   4.195681
    29  C    3.948423   4.912301   4.011698   6.056955   6.742130
    30  N    5.239934   5.409676   4.251068   6.381862   7.235979
    31  O    3.002923   3.696352   2.809211   4.836889   5.527108
    32  O    4.313840   5.628404   4.898461   6.771432   7.355902
    33  H    5.203560   6.553927   5.777018   7.700774   8.302657
    34  H    5.749861   5.922671   4.786251   6.886632   7.735652
    35  H    5.960885   5.883343   4.693885   6.731610   7.627251
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.642564   0.000000
    28  H    1.649634   1.621887   0.000000
    29  C    4.403853   3.682416   3.236407   0.000000
    30  N    5.776500   5.332145   4.276268   2.406361   0.000000
    31  O    3.650136   2.810909   2.271219   1.221001   2.638129
    32  O    4.635046   3.811581   3.846153   1.291911   3.608208
    33  H    5.444181   4.731109   4.703809   1.890193   3.841150
    34  H    6.192785   5.981478   4.746025   3.214797   1.008217
    35  H    6.583711   5.958687   5.037592   2.934665   1.010523
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161213   0.000000
    33  H    2.984114   0.958254   0.000000
    34  H    3.448481   4.386948   4.533377   0.000000
    35  H    3.196845   4.023904   4.184707   1.620266   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.09D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.436270   -1.764586   -0.105262
      2          6           0        3.290832   -0.959018    0.475820
      3          1           0        4.651316   -2.600337    0.551211
      4          1           0        5.340501   -1.169729   -0.154651
      5          1           0        4.203062   -2.142499   -1.094061
      6          1           0        3.564234   -0.571901    1.454623
      7          6           0       -4.246440   -1.274706   -0.228662
      8          6           0       -2.883973   -0.906981    0.335513
      9          1           0       -4.308482   -1.064756   -1.290310
     10          1           0       -5.009916   -0.707824    0.290894
     11          1           0       -4.471524   -2.324964   -0.062140
     12          1           0       -2.858990   -1.211334    1.379562
     13         29           0       -0.535027    0.842549    0.015210
     14         17           0       -0.355532    3.007613    0.505910
     15          8           0       -0.336953   -0.009134    2.334602
     16          8           0       -0.838176    1.041244   -2.187108
     17          1           0       -0.791675    1.941028   -2.517654
     18          1           0       -0.148224    0.559709   -2.614198
     19          1           0        0.550681   -0.016947    2.698048
     20          1           0       -0.620840   -0.947102    2.281508
     21          7           0        2.099102   -1.831270    0.682020
     22          6           0        2.804914    0.249825   -0.316799
     23          8           0        1.639531    0.532613   -0.348052
     24          8           0        3.686409    0.998209   -0.913015
     25          1           0        4.581267    0.669483   -0.847220
     26          1           0        2.233864   -2.468854    1.460945
     27          1           0        1.882412   -2.386119   -0.141445
     28          1           0        1.275283   -1.266794    0.863058
     29          6           0       -1.723383   -1.654005   -0.291235
     30          7           0       -2.564018    0.525673    0.285747
     31          8           0       -0.622556   -1.132851   -0.377385
     32          8           0       -1.859194   -2.880169   -0.674785
     33          1           0       -2.754920   -3.209669   -0.589016
     34          1           0       -2.893479    0.987196    1.119386
     35          1           0       -3.032113    0.964784   -0.494783
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4973743      0.2830022      0.2196590
 Leave Link  202 at Tue Mar  9 00:55:51 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1970.7020778670 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2591
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.52%
 GePol: Cavity surface area                          =    343.955 Ang**2
 GePol: Cavity volume                                =    364.869 Ang**3
 Leave Link  301 at Tue Mar  9 00:55:51 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.09D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 00:55:52 2021, MaxMem=   805306368 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 00:55:52 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002153   -0.000650    0.002224 Ang=   0.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976   -0.004736    0.001407   -0.004946 Ang=  -0.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.04D-01
 Max alpha theta=  3.699 degrees.
 Max  beta theta= 10.353 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Tue Mar  9 00:55:54 2021, MaxMem=   805306368 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20139843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2560.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.36D-15 for   2182    846.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2560.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.04D-11 for   2344   2177.
 E= -2901.17701466423    
 DIIS: error= 2.48D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17701466423     IErMin= 1 ErrMin= 2.48D-04
 ErrMax= 2.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 2.06D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.896 Goal=   None    Shift=    0.000
 Gap=   102.823 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=1.71D-02              OVMax= 1.32D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.28D-04    CP:  1.00D+00
 E= -2901.17705113471     Delta-E=       -0.000036470482 Rises=F Damp=F
 DIIS: error= 8.56D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17705113471     IErMin= 2 ErrMin= 8.56D-05
 ErrMax= 8.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 2.06D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D+00 0.842D+00
 Coeff:      0.158D+00 0.842D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=1.69D-03 DE=-3.65D-05 OVMax= 6.25D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.00D+00  1.03D+00
 E= -2901.17705305269     Delta-E=       -0.000001917982 Rises=F Damp=F
 DIIS: error= 6.14D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17705305269     IErMin= 3 ErrMin= 6.14D-05
 ErrMax= 6.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.55D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.672D-02 0.455D+00 0.552D+00
 Coeff:     -0.672D-02 0.455D+00 0.552D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.83D-06 MaxDP=9.81D-04 DE=-1.92D-06 OVMax= 3.26D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.05D-06    CP:  1.00D+00  1.05D+00  7.03D-01
 E= -2901.17705606353     Delta-E=       -0.000003010840 Rises=F Damp=F
 DIIS: error= 3.67D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17705606353     IErMin= 4 ErrMin= 3.67D-05
 ErrMax= 3.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-07 BMatP= 1.81D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-01 0.145D+00 0.233D+00 0.633D+00
 Coeff:     -0.114D-01 0.145D+00 0.233D+00 0.633D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.33D-04 DE=-3.01D-06 OVMax= 2.12D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  1.00D+00  1.05D+00  7.04D-01  1.04D+00
 E= -2901.17705632565     Delta-E=       -0.000000262121 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17705632565     IErMin= 5 ErrMin= 3.55D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 7.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.483D-02 0.770D-02 0.452D-01 0.334D+00 0.618D+00
 Coeff:     -0.483D-02 0.770D-02 0.452D-01 0.334D+00 0.618D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=6.48D-05 DE=-2.62D-07 OVMax= 1.97D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.54D-07    CP:  1.00D+00  1.05D+00  7.12D-01  1.11D+00  1.25D+00
 E= -2901.17705654545     Delta-E=       -0.000000219795 Rises=F Damp=F
 DIIS: error= 3.39D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17705654545     IErMin= 6 ErrMin= 3.39D-05
 ErrMax= 3.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 2.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-02-0.282D-01-0.401D-01-0.120D+00 0.915D-01 0.109D+01
 Coeff:      0.205D-02-0.282D-01-0.401D-01-0.120D+00 0.915D-01 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.09D-04 DE=-2.20D-07 OVMax= 3.33D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.22D-07    CP:  1.00D+00  1.05D+00  7.21D-01  1.21D+00  1.76D+00
                    CP:  1.98D+00
 E= -2901.17705687283     Delta-E=       -0.000000327380 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17705687283     IErMin= 7 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-02-0.191D-01-0.566D-01-0.338D+00-0.479D+00 0.572D+00
 Coeff-Com:  0.132D+01
 Coeff:      0.522D-02-0.191D-01-0.566D-01-0.338D+00-0.479D+00 0.572D+00
 Coeff:      0.132D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=1.98D-04 DE=-3.27D-07 OVMax= 5.89D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.83D-07    CP:  1.00D+00  1.05D+00  7.33D-01  1.35D+00  2.64D+00
                    CP:  3.00D+00  2.49D+00
 E= -2901.17705740257     Delta-E=       -0.000000529746 Rises=F Damp=F
 DIIS: error= 2.71D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17705740257     IErMin= 8 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.706D-04 0.559D-01 0.485D-01 0.443D-01-0.600D+00-0.213D+01
 Coeff-Com:  0.924D+00 0.265D+01
 Coeff:      0.706D-04 0.559D-01 0.485D-01 0.443D-01-0.600D+00-0.213D+01
 Coeff:      0.924D+00 0.265D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.66D-06 MaxDP=6.64D-04 DE=-5.30D-07 OVMax= 1.96D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.44D-06    CP:  1.00D+00  1.05D+00  7.63D-01  1.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17705862418     Delta-E=       -0.000001221611 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17705862418     IErMin= 9 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-02 0.437D-01 0.638D-01 0.243D+00 0.125D-01-0.163D+01
 Coeff-Com: -0.279D+00 0.138D+01 0.116D+01
 Coeff:     -0.307D-02 0.437D-01 0.638D-01 0.243D+00 0.125D-01-0.163D+01
 Coeff:     -0.279D+00 0.138D+01 0.116D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.37D-06 MaxDP=5.20D-04 DE=-1.22D-06 OVMax= 1.53D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.56D-07    CP:  1.00D+00  1.05D+00  7.92D-01  2.09D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2901.17705901236     Delta-E=       -0.000000388176 Rises=F Damp=F
 DIIS: error= 4.16D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17705901236     IErMin=10 ErrMin= 4.16D-06
 ErrMax= 4.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-09 BMatP= 3.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-05-0.749D-02-0.692D-02 0.814D-02 0.875D-01 0.349D+00
 Coeff-Com: -0.175D+00-0.454D+00 0.779D-01 0.112D+01
 Coeff:      0.155D-05-0.749D-02-0.692D-02 0.814D-02 0.875D-01 0.349D+00
 Coeff:     -0.175D+00-0.454D+00 0.779D-01 0.112D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.16D-07 MaxDP=1.04D-04 DE=-3.88D-07 OVMax= 3.00D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.00D+00  1.05D+00  7.99D-01  2.15D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.11D+00  1.26D+00
 E= -2901.17705903656     Delta-E=       -0.000000024197 Rises=F Damp=F
 DIIS: error= 4.34D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17705903656     IErMin=10 ErrMin= 4.16D-06
 ErrMax= 4.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 6.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-03-0.116D-01-0.162D-01-0.377D-01 0.180D-01 0.507D+00
 Coeff-Com: -0.675D-01-0.453D+00-0.179D+00 0.494D+00 0.746D+00
 Coeff:      0.607D-03-0.116D-01-0.162D-01-0.377D-01 0.180D-01 0.507D+00
 Coeff:     -0.675D-01-0.453D+00-0.179D+00 0.494D+00 0.746D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.13D-07 MaxDP=2.80D-05 DE=-2.42D-08 OVMax= 7.40D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.69D-08    CP:  1.00D+00  1.05D+00  7.99D-01  2.17D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.37D+00
                    CP:  1.36D+00
 E= -2901.17705904238     Delta-E=       -0.000000005824 Rises=F Damp=F
 DIIS: error= 4.10D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17705904238     IErMin=12 ErrMin= 4.10D-06
 ErrMax= 4.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 4.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03 0.780D-03-0.875D-03-0.894D-02-0.420D-01-0.145D-01
 Coeff-Com:  0.268D-01 0.108D+00-0.685D-01-0.361D+00 0.154D+00 0.121D+01
 Coeff:      0.112D-03 0.780D-03-0.875D-03-0.894D-02-0.420D-01-0.145D-01
 Coeff:      0.268D-01 0.108D+00-0.685D-01-0.361D+00 0.154D+00 0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=2.30D-05 DE=-5.82D-09 OVMax= 5.77D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.02D-08    CP:  1.00D+00  1.05D+00  7.98D-01  2.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00  1.46D+00
                    CP:  1.86D+00  1.70D+00
 E= -2901.17705904847     Delta-E=       -0.000000006088 Rises=F Damp=F
 DIIS: error= 3.65D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17705904847     IErMin=13 ErrMin= 3.65D-06
 ErrMax= 3.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 2.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-03 0.932D-02 0.135D-01 0.220D-01-0.900D-02-0.434D+00
 Coeff-Com:  0.877D-01 0.374D+00 0.129D+00-0.468D+00-0.637D+00 0.233D+00
 Coeff-Com:  0.168D+01
 Coeff:     -0.438D-03 0.932D-02 0.135D-01 0.220D-01-0.900D-02-0.434D+00
 Coeff:      0.877D-01 0.374D+00 0.129D+00-0.468D+00-0.637D+00 0.233D+00
 Coeff:      0.168D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=3.15D-05 DE=-6.09D-09 OVMax= 8.74D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.96D-08    CP:  1.00D+00  1.05D+00  7.98D-01  2.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.20D+00  1.54D+00
                    CP:  2.47D+00  2.96D+00  2.57D+00
 E= -2901.17705905661     Delta-E=       -0.000000008136 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17705905661     IErMin=14 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-03 0.167D-02 0.456D-02 0.110D-01 0.380D-01-0.112D+00
 Coeff-Com:  0.321D-01-0.648D-02 0.664D-01 0.170D+00-0.250D+00-0.112D+01
 Coeff-Com:  0.312D+00 0.186D+01
 Coeff:     -0.195D-03 0.167D-02 0.456D-02 0.110D-01 0.380D-01-0.112D+00
 Coeff:      0.321D-01-0.648D-02 0.664D-01 0.170D+00-0.250D+00-0.112D+01
 Coeff:      0.312D+00 0.186D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=4.45D-05 DE=-8.14D-09 OVMax= 1.39D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.45D-07    CP:  1.00D+00  1.05D+00  7.97D-01  2.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00
 E= -2901.17705906471     Delta-E=       -0.000000008102 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.17705906471     IErMin=15 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.354D-02-0.455D-02-0.304D-02 0.150D-01 0.160D+00
 Coeff-Com: -0.325D-01-0.169D+00-0.401D-01 0.270D+00 0.290D+00-0.505D+00
 Coeff-Com: -0.899D+00 0.698D+00 0.122D+01
 Coeff:      0.106D-03-0.354D-02-0.455D-02-0.304D-02 0.150D-01 0.160D+00
 Coeff:     -0.325D-01-0.169D+00-0.401D-01 0.270D+00 0.290D+00-0.505D+00
 Coeff:     -0.899D+00 0.698D+00 0.122D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.63D-07 MaxDP=2.96D-05 DE=-8.10D-09 OVMax= 9.90D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.88D-08    CP:  1.00D+00  1.05D+00  7.98D-01  2.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
 E= -2901.17705906708     Delta-E=       -0.000000002369 Rises=F Damp=F
 DIIS: error= 5.87D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.17705906708     IErMin=16 ErrMin= 5.87D-07
 ErrMax= 5.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-11 BMatP= 3.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.625D-04-0.145D-02-0.237D-02-0.291D-02-0.890D-03 0.673D-01
 Coeff-Com: -0.142D-01-0.531D-01-0.234D-01 0.481D-01 0.168D+00 0.120D+00
 Coeff-Com: -0.398D+00-0.235D+00 0.405D+00 0.923D+00
 Coeff:      0.625D-04-0.145D-02-0.237D-02-0.291D-02-0.890D-03 0.673D-01
 Coeff:     -0.142D-01-0.531D-01-0.234D-01 0.481D-01 0.168D+00 0.120D+00
 Coeff:     -0.398D+00-0.235D+00 0.405D+00 0.923D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.86D-08 MaxDP=7.97D-06 DE=-2.37D-09 OVMax= 2.66D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.99D-08    CP:  1.00D+00  1.05D+00  7.98D-01  2.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.40D+00
 E= -2901.17705906723     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.17705906723     IErMin=17 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 8.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-05 0.213D-03 0.169D-03-0.559D-03-0.973D-03-0.136D-01
 Coeff-Com:  0.613D-02 0.119D-01 0.240D-02-0.338D-01 0.136D-02 0.132D+00
 Coeff-Com:  0.425D-01-0.207D+00-0.110D+00 0.264D+00 0.906D+00
 Coeff:     -0.454D-05 0.213D-03 0.169D-03-0.559D-03-0.973D-03-0.136D-01
 Coeff:      0.613D-02 0.119D-01 0.240D-02-0.338D-01 0.136D-02 0.132D+00
 Coeff:      0.425D-01-0.207D+00-0.110D+00 0.264D+00 0.906D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=1.69D-06 DE=-1.56D-10 OVMax= 6.50D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.20D-09    CP:  1.00D+00  1.05D+00  7.98D-01  2.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.52D+00  1.35D+00
 E= -2901.17705906728     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 2.48D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.17705906728     IErMin=18 ErrMin= 2.48D-07
 ErrMax= 2.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 2.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.330D-03 0.553D-03 0.434D-03-0.449D-04-0.163D-01
 Coeff-Com:  0.590D-02 0.118D-01 0.424D-02-0.143D-01-0.405D-01-0.357D-01
 Coeff-Com:  0.101D+00 0.729D-01-0.101D+00-0.266D+00-0.229D-01 0.130D+01
 Coeff:     -0.130D-04 0.330D-03 0.553D-03 0.434D-03-0.449D-04-0.163D-01
 Coeff:      0.590D-02 0.118D-01 0.424D-02-0.143D-01-0.405D-01-0.357D-01
 Coeff:      0.101D+00 0.729D-01-0.101D+00-0.266D+00-0.229D-01 0.130D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=1.31D-06 DE=-4.37D-11 OVMax= 3.67D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.16D-09    CP:  1.00D+00  1.05D+00  7.98D-01  2.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.56D+00  1.49D+00  1.79D+00
 E= -2901.17705906729     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.17705906729     IErMin=19 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.491D-05-0.130D-03-0.143D-03 0.466D-03-0.269D-03 0.101D-01
 Coeff-Com: -0.583D-02-0.593D-02-0.199D-02 0.201D-01 0.117D-03-0.720D-01
 Coeff-Com: -0.298D-01 0.110D+00 0.739D-01-0.115D+00-0.529D+00-0.198D+00
 Coeff-Com:  0.174D+01
 Coeff:      0.491D-05-0.130D-03-0.143D-03 0.466D-03-0.269D-03 0.101D-01
 Coeff:     -0.583D-02-0.593D-02-0.199D-02 0.201D-01 0.117D-03-0.720D-01
 Coeff:     -0.298D-01 0.110D+00 0.739D-01-0.115D+00-0.529D+00-0.198D+00
 Coeff:      0.174D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.55D-08 MaxDP=1.81D-06 DE=-1.73D-11 OVMax= 6.14D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.95D-09    CP:  1.00D+00  1.05D+00  7.98D-01  2.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
                    CP:  1.60D+00  1.61D+00  2.67D+00  2.29D+00
 E= -2901.17705906735     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17705906735     IErMin=20 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04-0.379D-03-0.614D-03 0.940D-04-0.203D-04 0.217D-01
 Coeff-Com: -0.114D-01-0.136D-01-0.408D-02 0.279D-01 0.407D-01 0.327D-02
 Coeff-Com: -0.119D+00-0.342D-01 0.144D+00 0.255D+00-0.226D+00-0.169D+01
 Coeff-Com:  0.868D+00 0.174D+01
 Coeff:      0.136D-04-0.379D-03-0.614D-03 0.940D-04-0.203D-04 0.217D-01
 Coeff:     -0.114D-01-0.136D-01-0.408D-02 0.279D-01 0.407D-01 0.327D-02
 Coeff:     -0.119D+00-0.342D-01 0.144D+00 0.255D+00-0.226D+00-0.169D+01
 Coeff:      0.868D+00 0.174D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.55D-08 MaxDP=2.99D-06 DE=-5.46D-11 OVMax= 1.07D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.17705906745     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 7.12D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17705906745     IErMin=20 ErrMin= 7.12D-08
 ErrMax= 7.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 6.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04-0.279D-04-0.188D-03 0.793D-03-0.165D-02 0.322D-03
 Coeff-Com: -0.189D-03 0.166D-02-0.150D-02 0.620D-02 0.326D-01-0.480D-02
 Coeff-Com: -0.637D-01-0.979D-02 0.111D+00 0.228D+00-0.294D+00-0.733D+00
 Coeff-Com:  0.455D+00 0.127D+01
 Coeff:     -0.119D-04-0.279D-04-0.188D-03 0.793D-03-0.165D-02 0.322D-03
 Coeff:     -0.189D-03 0.166D-02-0.150D-02 0.620D-02 0.326D-01-0.480D-02
 Coeff:     -0.637D-01-0.979D-02 0.111D+00 0.228D+00-0.294D+00-0.733D+00
 Coeff:      0.455D+00 0.127D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.62D-08 MaxDP=1.91D-06 DE=-1.00D-10 OVMax= 6.67D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  1.00D+00
 E= -2901.17705906743     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 2.35D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.17705906745     IErMin=20 ErrMin= 2.35D-08
 ErrMax= 2.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 1.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.183D-03 0.119D-03-0.170D-02 0.176D-02 0.407D-03
 Coeff-Com:  0.139D-03-0.384D-02-0.313D-02 0.497D-02 0.142D-01-0.515D-02
 Coeff-Com: -0.209D-01-0.236D-01 0.708D-01 0.224D+00-0.241D+00-0.219D+00
 Coeff-Com:  0.167D+00 0.104D+01
 Coeff:      0.103D-04-0.183D-03 0.119D-03-0.170D-02 0.176D-02 0.407D-03
 Coeff:      0.139D-03-0.384D-02-0.313D-02 0.497D-02 0.142D-01-0.515D-02
 Coeff:     -0.209D-01-0.236D-01 0.708D-01 0.224D+00-0.241D+00-0.219D+00
 Coeff:      0.167D+00 0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.44D-09 MaxDP=4.01D-07 DE= 2.00D-11 OVMax= 1.25D-06

 Error on total polarization charges =  0.01215
 SCF Done:  E(UBHandHLYP) =  -2901.17705907     A.U. after   22 cycles
            NFock= 22  Conv=0.34D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896875804734D+03 PE=-1.079368053844D+04 EE= 3.024925596774D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 01:22:54 2021, MaxMem=   805306368 cpu:      6479.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 Leave Link  701 at Tue Mar  9 01:23:03 2021, MaxMem=   805306368 cpu:        33.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 01:23:03 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 01:25:29 2021, MaxMem=   805306368 cpu:       584.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.27914903D+00-7.53337115D+00 8.20837081D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000045511   -0.000184739   -0.000418596
      2        6           0.000389115    0.000021756    0.000473281
      3        1           0.000124443   -0.000373072   -0.000544309
      4        1           0.000106222   -0.000373898   -0.000050160
      5        1           0.000089239   -0.000515784   -0.000089742
      6        1          -0.000002730    0.000782622   -0.000745462
      7        6           0.000579812    0.000380508    0.000058158
      8        6           0.000485457    0.000477229   -0.000163362
      9        1           0.000441683   -0.000085559   -0.000211411
     10        1          -0.000400864   -0.000363326   -0.000588863
     11        1           0.000935130   -0.000627104   -0.000076393
     12        1           0.000181273    0.000115987    0.000053351
     13       29           0.001169770   -0.001657163    0.001026705
     14       17           0.000434740   -0.000067651    0.000743907
     15        8          -0.014676366    0.021730488   -0.011962212
     16        8           0.010729218   -0.004704253    0.005681234
     17        1          -0.003140275    0.003986099    0.001036249
     18        1          -0.009387005   -0.000561893   -0.009934524
     19        1           0.006482060    0.003411341    0.004695287
     20        1           0.006621089   -0.026098182    0.011609992
     21        7          -0.000752825    0.000064055   -0.000042538
     22        6          -0.005506705   -0.001734286    0.000362134
     23        8           0.006936512    0.002957286   -0.000149546
     24        8           0.002125479    0.001932479    0.000532410
     25        1          -0.001610325   -0.000913003   -0.000072479
     26        1          -0.000030011   -0.000527535   -0.001026435
     27        1          -0.001037587   -0.000272442    0.000285061
     28        1          -0.001592962    0.001843780   -0.000678090
     29        6          -0.000151029    0.001306710    0.000151395
     30        7           0.000880663    0.000964813    0.000497783
     31        8          -0.000030992   -0.000150579    0.000015456
     32        8           0.000054952   -0.000987904    0.000021220
     33        1          -0.000238373   -0.000017190   -0.000113805
     34        1           0.000347950    0.000324159   -0.000651447
     35        1          -0.000602271   -0.000083752    0.000275750
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026098182 RMS     0.004658929
 Leave Link  716 at Tue Mar  9 01:25:29 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  14 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   10   12   14
 ITU=  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00281  -0.00120  -0.00045   0.00005   0.00010
     Eigenvalues ---    0.00057   0.00080   0.00138   0.00169   0.00200
     Eigenvalues ---    0.00233   0.00289   0.00387   0.00417   0.00479
     Eigenvalues ---    0.00543   0.00592   0.00647   0.00832   0.00960
     Eigenvalues ---    0.01201   0.01455   0.01575   0.01691   0.01795
     Eigenvalues ---    0.01832   0.02057   0.02235   0.02435   0.02803
     Eigenvalues ---    0.03116   0.03449   0.04086   0.04179   0.04587
     Eigenvalues ---    0.04910   0.04986   0.05122   0.05525   0.05860
     Eigenvalues ---    0.06118   0.06591   0.07085   0.07413   0.08518
     Eigenvalues ---    0.08659   0.08729   0.09152   0.09802   0.10007
     Eigenvalues ---    0.11196   0.11461   0.12104   0.12718   0.13330
     Eigenvalues ---    0.14630   0.15217   0.15496   0.16167   0.17022
     Eigenvalues ---    0.17182   0.17366   0.18179   0.21874   0.22677
     Eigenvalues ---    0.24761   0.26230   0.28579   0.28758   0.31093
     Eigenvalues ---    0.31961   0.34214   0.48608   0.52466   0.53495
     Eigenvalues ---    0.54661   0.72217   0.73475   0.80236   0.81668
     Eigenvalues ---    0.83627   0.86731   0.88414   0.90537   0.93598
     Eigenvalues ---    0.94531   0.95689   0.96747   0.99881   1.03259
     Eigenvalues ---    1.11879   1.14851   1.16398   1.24768   1.28370
     Eigenvalues ---    1.31840   1.62978   1.89281   1.98383
 Eigenvalue     1 is  -2.81D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z11       Y20       Z20       Y16
   1                    0.47678  -0.22623  -0.17954  -0.17704   0.16551
                          Y12       Z10       X18       Z19       Z3
   1                    0.16006  -0.15729   0.15688  -0.15112   0.14416
 Eigenvalue     2 is  -1.20D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Y17       Z17       Y16       Y19
   1                    0.30530   0.22503  -0.21655   0.21565   0.21380
                          Y20       X26       X27       Y15       X21
   1                    0.21062   0.20296   0.19454   0.18872   0.18321
 Eigenvalue     3 is  -4.48D-04 should be greater than     0.000000 Eigenvector:
                          X17       Y18       Z3        X18       X16
   1                    0.42279  -0.33211   0.27599   0.26314   0.21532
                          Z17       Z5        Z1        Z4        Z24
   1                    0.20625   0.19952   0.18380   0.17851  -0.17050
 RFO step:  Lambda=-6.41194561D-03 EMin=-2.81131247D-03
 Quartic linear search produced a step of  0.02561.
 Maximum step size (   0.357) exceeded in Quadratic search.
    -- Step size scaled by   0.302
 TrRot= -0.000033  0.003923  0.004039  0.069267 -0.001009 -0.069709
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.80440   0.00005  -0.00029  -0.02951  -0.03080  -7.83520
    Y1       -3.08515  -0.00018   0.00002  -0.04190  -0.03446  -3.11961
    Z1       -0.43662  -0.00042   0.00022   0.02342   0.01958  -0.41704
    X2       -5.19210   0.00039  -0.00017  -0.02016  -0.02246  -5.21456
    Y2       -3.03980   0.00002  -0.00029  -0.02472  -0.01883  -3.05863
    Z2        0.73911   0.00047  -0.00003   0.00283   0.00138   0.74049
    X3       -9.08712   0.00012  -0.00015  -0.03088  -0.03276  -9.11988
    Y3       -2.00105  -0.00037  -0.00001  -0.06614  -0.05825  -2.05930
    Z3        0.73717  -0.00054   0.00039   0.04562   0.04073   0.77790
    X4       -8.54270   0.00011  -0.00038  -0.01120  -0.01335  -8.55605
    Y4       -4.99383  -0.00037   0.00007  -0.04852  -0.04071  -5.03453
    Z4       -0.50015  -0.00005   0.00000   0.00836   0.00344  -0.49671
    X5       -7.80323   0.00009  -0.00032  -0.05255  -0.05161  -7.85484
    Y5       -2.29888  -0.00052   0.00020  -0.02053  -0.01277  -2.31165
    Z5       -2.32805  -0.00009   0.00028   0.03155   0.02781  -2.30024
    X6       -5.24452   0.00000   0.00000   0.00196  -0.00243  -5.24695
    Y6       -3.88479   0.00078  -0.00049  -0.04292  -0.03735  -3.92214
    Z6        2.61171  -0.00075  -0.00011  -0.00378  -0.00541   2.60630
    X7        6.10603   0.00058   0.00027   0.04675   0.05004   6.15606
    Y7        5.66864   0.00038   0.00026   0.00247   0.00397   5.67261
    Z7       -0.49282   0.00006  -0.00025  -0.05194  -0.04157  -0.53439
    X8        4.37910   0.00049   0.00037   0.03839   0.03978   4.41887
    Y8        3.63887   0.00048   0.00037   0.02936   0.03166   3.67052
    Z8        0.57783  -0.00016   0.00005  -0.01186  -0.00308   0.57476
    X9        6.49115   0.00044   0.00026   0.03480   0.03993   6.53108
    Y9        5.35904  -0.00009  -0.00007  -0.02582  -0.02468   5.33435
    Z9       -2.48076  -0.00021  -0.00020  -0.04934  -0.03856  -2.51932
   X10        7.87254  -0.00040   0.00028   0.05292   0.05519   7.92772
   Y10        5.65959  -0.00036   0.00037  -0.00030   0.00045   5.66004
   Z10        0.54278  -0.00059  -0.00031  -0.06326  -0.05116   0.49161
   X11        5.29376   0.00094   0.00028   0.06584   0.06975   5.36351
   Y11        7.53992  -0.00063   0.00027   0.01340   0.01525   7.55517
   Z11       -0.25303  -0.00008  -0.00051  -0.07065  -0.06120  -0.31422
   X12        3.94870   0.00018   0.00031   0.05709   0.05670   4.00540
   Y12        4.13343   0.00012   0.00059   0.05865   0.06122   4.19466
   Z12        2.52611   0.00005  -0.00002  -0.01522  -0.00689   2.51922
   X13        2.69555   0.00117  -0.00024   0.01156   0.01049   2.70604
   Y13       -1.64351  -0.00166  -0.00005   0.00945   0.01212  -1.63140
   Z13        0.06546   0.00103   0.00068   0.01233   0.01965   0.08512
   X14        4.76100   0.00043  -0.00084  -0.01369  -0.01801   4.74299
   Y14       -5.14652  -0.00007  -0.00047  -0.00548  -0.00421  -5.15073
   Z14        1.15044   0.00074   0.00053   0.01337   0.02235   1.17279
   X15        1.32779  -0.01468  -0.00002  -0.06406  -0.06875   1.25905
   Y15       -0.43091   0.02173  -0.00093  -0.04247  -0.04033  -0.47124
   Z15        4.37824  -0.01196  -0.00263   0.01289   0.01553   4.39378
   X16        3.50385   0.01073   0.00051   0.00237   0.00613   3.50998
   Y16       -1.73019  -0.00470   0.00020  -0.00976  -0.00691  -1.73710
   Z16       -4.07322   0.00568   0.00144   0.03581   0.04470  -4.02852
   X17        4.43562  -0.00314  -0.00004   0.00922   0.01237   4.44799
   Y17       -3.18267   0.00399   0.00034  -0.00009   0.00253  -3.18014
   Z17       -4.63105   0.00104   0.00054   0.02868   0.03750  -4.59355
   X18        1.93872  -0.00939   0.00086   0.03749   0.04259   1.98131
   Y18       -1.76715  -0.00056   0.00181   0.05282   0.05803  -1.70912
   Z18       -4.92668  -0.00993  -0.00001  -0.07716  -0.07126  -4.99794
   X19       -0.06779   0.00648  -0.00003  -0.04516  -0.05091  -0.11870
   Y19       -1.37283   0.00341  -0.00133  -0.04634  -0.04405  -1.41688
   Z19        5.04957   0.00470   0.00040  -0.01316  -0.00893   5.04064
   X20        0.74132   0.00662  -0.00084  -0.03408  -0.03860   0.70272
   Y20        1.32075  -0.02610  -0.00008  -0.09118  -0.08795   1.23280
   Z20        4.21268   0.01161  -0.00062  -0.04711  -0.04289   4.16979
   X21       -4.32360  -0.00075  -0.00002  -0.05355  -0.05488  -4.37848
   Y21       -0.38120   0.00006  -0.00037  -0.01330  -0.00788  -0.38908
   Z21        1.08271  -0.00004   0.00014   0.01494   0.01469   1.09740
   X22       -3.07637  -0.00551  -0.00063  -0.00846  -0.01038  -3.08675
   Y22       -4.40819  -0.00173  -0.00020   0.01327   0.01841  -4.38978
   Z22       -0.65957   0.00036  -0.00075  -0.02046  -0.02059  -0.68015
   X23       -0.97098   0.00694  -0.00093  -0.01731  -0.01913  -0.99011
   Y23       -3.56799   0.00296   0.00016   0.04518   0.04975  -3.51824
   Z23       -0.67867  -0.00015  -0.00234  -0.00829  -0.00783  -0.68650
   X24       -3.58083   0.00213  -0.00073   0.01513   0.01327  -3.56755
   Y24       -6.55627   0.00193  -0.00060   0.01741   0.02243  -6.53384
   Z24       -1.74381   0.00053   0.00023  -0.04671  -0.04649  -1.79029
   X25       -5.32196  -0.00161  -0.00054   0.02709   0.02508  -5.29688
   Y25       -7.02759  -0.00091  -0.00104  -0.02196  -0.01662  -7.04420
   Z25       -1.65853  -0.00007   0.00168  -0.01459  -0.01469  -1.67322
   X26       -5.27275  -0.00003  -0.00013  -0.05926  -0.06176  -5.33451
   Y26        0.49223  -0.00053  -0.00038  -0.03640  -0.03067   0.46156
   Z26        2.50378  -0.00103   0.00007   0.02626   0.02503   2.52881
   X27       -4.55081  -0.00104   0.00019  -0.07998  -0.07904  -4.62985
   Y27        0.66773  -0.00027  -0.00031  -0.00826  -0.00256   0.66517
   Z27       -0.50999   0.00029   0.00015   0.02250   0.02208  -0.48791
   X28       -2.44775  -0.00159  -0.00007  -0.05124  -0.05297  -2.50072
   Y28       -0.33781   0.00184  -0.00042   0.01679   0.02129  -0.31652
   Z28        1.47992  -0.00068   0.00039  -0.00006   0.00183   1.48175
   X29        1.81011  -0.00015   0.00038   0.02613   0.02870   1.83881
   Y29        3.48448   0.00131   0.00021   0.02330   0.02667   3.51115
   Z29       -0.68000   0.00015  -0.00006   0.01297   0.01904  -0.66096
   X30        5.45722   0.00088   0.00054   0.02545   0.02583   5.48305
   Y30        1.08121   0.00096   0.00054   0.02302   0.02502   1.10623
   Z30        0.58546   0.00050   0.00039   0.01231   0.02233   0.60779
   X31        0.69055  -0.00003   0.00040   0.01880   0.02061   0.71116
   Y31        1.47191  -0.00015   0.00025   0.02330   0.02721   1.49912
   Z31       -0.82162   0.00002  -0.00021   0.04153   0.04618  -0.77544
   X32        0.69890   0.00005   0.00037   0.02282   0.02710   0.72599
   Y32        5.50037  -0.00099   0.00021   0.01708   0.02100   5.52137
   Z32       -1.49340   0.00002  -0.00014   0.00281   0.00783  -1.48557
   X33        1.71246  -0.00024   0.00042   0.02431   0.02917   1.74163
   Y33        6.99328  -0.00002   0.00017   0.01800   0.02142   7.01469
   Z33       -1.34153  -0.00011  -0.00025  -0.01858  -0.01255  -1.35408
   X34        6.42254   0.00035   0.00044   0.03512   0.03366   6.45620
   Y34        0.77484   0.00032   0.00066   0.04077   0.04234   0.81718
   Z34        2.19924  -0.00065   0.00044   0.01015   0.02119   2.22043
   X35        6.70243  -0.00060   0.00049   0.01977   0.02146   6.72389
   Y35        0.87834  -0.00008   0.00033   0.00614   0.00748   0.88582
   Z35       -0.84804   0.00028   0.00039   0.00896   0.02021  -0.82783
         Item               Value     Threshold  Converged?
 Maximum Force            0.026098     0.000450     NO 
 RMS     Force            0.004659     0.000300     NO 
 Maximum Displacement     0.087946     0.001800     NO 
 RMS     Displacement     0.034709     0.001200     NO 
 Predicted change in Energy=-2.094741D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 01:25:29 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.146210   -1.650825   -0.220689
      2          6           0       -2.759426   -1.618556    0.391851
      3          1           0       -4.826035   -1.089735    0.411647
      4          1           0       -4.527668   -2.664161   -0.262849
      5          1           0       -4.156601   -1.223270   -1.217235
      6          1           0       -2.776566   -2.075509    1.379196
      7          6           0        3.257648    3.001816   -0.282786
      8          6           0        2.338367    1.942356    0.304149
      9          1           0        3.456097    2.822819   -1.333167
     10          1           0        4.195171    2.995164    0.260151
     11          1           0        2.838246    3.998023   -0.166281
     12          1           0        2.119566    2.219717    1.333115
     13         29           0        1.431976   -0.863300    0.045043
     14         17           0        2.509882   -2.725647    0.620613
     15          8           0        0.666259   -0.249369    2.325086
     16          8           0        1.857404   -0.919233   -2.131803
     17          1           0        2.353774   -1.682857   -2.430801
     18          1           0        1.048466   -0.904429   -2.644795
     19          1           0       -0.062815   -0.749781    2.667392
     20          1           0        0.371866    0.652370    2.206557
     21          7           0       -2.316994   -0.205892    0.580718
     22          6           0       -1.633440   -2.322971   -0.359921
     23          8           0       -0.523945   -1.861772   -0.363281
     24          8           0       -1.887867   -3.457559   -0.947382
     25          1           0       -2.802986   -3.727632   -0.885429
     26          1           0       -2.822903    0.244249    1.338189
     27          1           0       -2.450012    0.351992   -0.258192
     28          1           0       -1.323322   -0.167494    0.784107
     29          6           0        0.973058    1.858018   -0.349767
     30          7           0        2.901508    0.585391    0.321628
     31          8           0        0.376329    0.793300   -0.410347
     32          8           0        0.384179    2.921783   -0.786129
     33          1           0        0.921630    3.712015   -0.716551
     34          1           0        3.416473    0.432435    1.175000
     35          1           0        3.558130    0.468757   -0.438068
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516382   0.000000
     3  H    1.084820   2.133288   0.000000
     4  H    1.083576   2.156061   1.738616   0.000000
     5  H    1.084442   2.167373   1.766134   1.767685   0.000000
     6  H    2.148467   1.088094   2.471482   2.471676   3.061414
     7  C    8.744600   7.616309   9.086746   9.628854   8.584616
     8  C    7.432102   6.218946   7.780347   8.287577   7.383793
     9  H    8.890791   7.831618   9.324493   9.746437   8.621916
    10  H    9.560076   8.346867   9.904116  10.411023   9.472589
    11  H    8.983043   7.949302   9.217401   9.932306   8.791717
    12  H    7.526974   6.278764   7.748738   8.401493   7.599257
    13  Cu   5.639766   4.273001   6.272828   6.233398   5.740654
    14  Cl   6.794600   5.389211   7.519014   7.093053   7.076498
    15  O    5.621824   4.165020   5.876458   6.285340   6.062713
    16  O    6.342788   5.307825   7.153081   6.878002   6.090741
    17  H    6.865524   5.840918   7.744738   7.281293   6.638445
    18  H    5.780835   4.922524   6.624647   6.313762   5.406691
    19  H    5.082028   3.633809   5.281309   5.673277   5.663356
    20  H    5.622209   4.272617   5.768432   6.411144   5.978911
    21  N    2.464978   1.492327   2.665531   3.412004   2.766197
    22  C    2.604837   1.526174   3.508398   2.915886   2.882823
    23  O    3.631203   2.372079   4.438980   4.084570   3.785910
    24  O    2.982026   2.436205   4.010783   2.840179   3.195625
    25  H    2.561104   2.466078   3.568422   2.119695   2.866042
    26  H    2.787929   2.090366   2.578863   3.732077   3.234587
    27  H    2.624837   2.097940   2.858802   3.662493   2.512699
    28  H    3.343438   2.078904   3.641188   4.194913   3.625948
    29  C    6.207700   5.154416   6.549693   7.121491   6.046506
    30  N    7.413844   6.075236   7.907532   8.129812   7.446895
    31  O    5.144228   4.036525   5.593397   6.002082   5.026438
    32  O    6.461648   5.646643   6.683808   7.456731   6.163279
    33  H    7.395197   6.572193   7.573988   8.399781   7.099025
    34  H    7.967565   6.554511   8.416570   8.646715   8.112681
    35  H    7.993543   6.705010   8.570014   8.673293   7.936443
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.059352   0.000000
     8  C    6.592534   1.520534   0.000000
     9  H    8.378342   1.083846   2.169179   0.000000
    10  H    8.693049   1.083408   2.134961   1.764822   0.000000
    11  H    8.414416   1.087152   2.167244   1.767617   1.740349
    12  H    6.513309   2.125570   1.087922   3.042879   2.461850
    13  Cu   4.578345   4.287152   2.959795   4.425381   4.750711
    14  Cl   5.380025   5.846291   4.681861   5.958024   5.974764
    15  O    4.010304   4.907800   3.418156   5.532120   5.219595
    16  O    5.927712   4.555675   3.788652   4.146877   5.148699
    17  H    6.402394   5.232314   4.541185   4.766658   5.702266
    18  H    5.674046   5.071324   4.297011   4.627033   5.792002
    19  H    3.283512   5.814078   4.312563   6.414880   6.160346
    20  H    4.247172   4.477104   3.024954   5.172328   4.888235
    21  N    2.084285   6.489350   5.134573   6.794455   7.263457
    22  C    2.095830   7.230633   5.865941   7.302722   7.914528
    23  O    2.855908   6.161283   4.807254   6.223086   6.800628
    24  O    2.848300   8.285019   6.970400   8.255297   8.949811
    25  H    2.803343   9.076339   7.745797   9.071108   9.771516
    26  H    2.320583   6.870577   5.530959   7.294587   7.614660
    27  H    2.946258   6.292818   5.076816   6.491739   7.170320
    28  H    2.471147   5.671691   4.253210   6.022265   6.382061
    29  C    5.702773   2.555800   1.516176   2.839613   3.470895
    30  N    6.359195   2.516200   1.469282   2.837605   2.735754
    31  O    4.623124   3.632604   2.383365   3.802041   4.458848
    32  O    6.296973   2.918318   2.442710   3.121814   3.952688
    33  H    7.180825   2.479821   2.486094   2.755796   3.490543
    34  H    6.684699   2.958392   2.049525   3.465026   2.830353
    35  H    7.064284   2.555540   2.051877   2.520559   2.697417
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.434556   0.000000
    13  Cu   5.065048   3.411290   0.000000
    14  Cl   6.777519   5.011650   2.227443   0.000000
    15  O    5.381893   3.031912   2.482303   3.526490   0.000000
    16  O    5.385604   4.682670   2.218733   3.356287   4.661695
    17  H    6.134750   5.426970   2.766078   3.228454   5.246051
    18  H    5.777576   5.170233   2.717351   4.014407   5.027415
    19  H    6.243997   3.919311   3.020596   3.835639   0.948227
    20  H    4.786103   2.504781   2.844860   4.300853   0.955955
    21  N    6.693833   5.112019   3.843684   5.445135   3.456082
    22  C    7.745220   6.130859   3.419270   4.276765   4.098500
    23  O    6.758723   5.150190   2.233674   3.304306   3.353170
    24  O    8.861826   7.313799   4.328562   4.725940   5.246436
    25  H    9.593040   8.032709   5.196641   5.612371   5.868678
    26  H    6.957216   5.322639   4.582890   6.146039   3.659491
    27  H    6.423991   5.186684   4.079058   5.902941   4.092201
    28  H    5.964346   4.225360   2.936329   4.611327   2.517886
    29  C    2.844682   2.068187   2.787840   4.930868   3.419070
    30  N    3.447914   2.074985   2.082001   3.347497   3.115606
    31  O    4.048561   2.848368   2.016455   4.242396   2.941736
    32  O    2.750445   2.827660   4.014421   6.196048   4.451453
    33  H    2.014451   2.804128   4.666260   6.764174   5.000933
    34  H    3.853154   2.213898   2.625635   3.332077   3.057978
    35  H    3.612176   2.876181   2.555054   3.524748   4.063698
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.958595   0.000000
    18  H    0.957998   1.534787   0.000000
    19  H    5.171869   5.718576   5.429383   0.000000
    20  H    4.847487   5.557547   5.139749   1.538618   0.000000
    21  N    5.029137   5.750369   4.713619   3.119511   3.257289
    22  C    4.158851   4.538300   3.798096   3.755851   4.411430
    23  O    3.112374   3.547945   2.931601   3.261004   3.705058
    24  O    4.676859   4.831317   4.245202   4.871290   5.652012
    25  H    5.582096   5.758599   5.089158   5.385041   6.230929
    26  H    5.941364   6.687078   5.671959   3.220708   3.335741
    27  H    4.866237   5.651301   4.417444   3.933403   3.758751
    28  H    4.380030   5.114000   4.233890   2.339807   2.359916
    29  C    3.416262   4.332998   3.592208   4.120303   2.889603
    30  N    3.061596   3.608438   3.801709   4.009052   3.155397
    31  O    2.844251   3.758174   2.885621   3.470797   2.620700
    32  O    4.328353   5.271334   4.305325   5.060336   3.755870
    33  H    4.932248   5.839035   5.004575   5.685757   4.267110
    34  H    3.897775   4.313420   4.688870   3.966146   3.222128
    35  H    2.772675   3.170316   3.612990   4.923409   4.144880
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.415383   0.000000
    23  O    2.616887   1.201539   0.000000
    24  O    3.618367   1.302741   2.178989   0.000000
    25  H    3.845573   1.901859   2.991337   0.956148   0.000000
    26  H    1.016038   3.299851   3.551835   4.449889   4.552001
    27  H    1.016218   2.798672   2.936244   3.911990   4.142626
    28  H    1.015000   2.459889   2.196835   3.760491   4.201349
    29  C    3.993740   4.926926   4.009743   6.066086   6.763499
    30  N    5.284507   5.430362   4.265141   6.394837   7.252613
    31  O    3.038846   3.708485   2.803947   4.846112   5.547303
    32  O    4.352810   5.635591   4.887320   6.773789   7.374457
    33  H    5.246102   6.563279   5.769020   7.703853   8.321637
    34  H    5.799420   5.953979   4.812129   6.911772   7.761005
    35  H    6.000846   5.895104   4.701095   6.733071   7.633715
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.642891   0.000000
    28  H    1.650842   1.620396   0.000000
    29  C    4.456765   3.740843   3.265231   0.000000
    30  N    5.823972   5.387897   4.316238   2.406091   0.000000
    31  O    3.686993   2.864631   2.288813   1.222039   2.637336
    32  O    4.686928   3.862018   3.863268   1.291815   3.608712
    33  H    5.501716   4.782031   4.726773   1.890630   3.843633
    34  H    6.244345   6.039549   4.793576   3.213639   1.008379
    35  H    6.627448   6.011968   5.072189   2.936059   1.010888
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161415   0.000000
    33  H    2.984964   0.958207   0.000000
    34  H    3.447611   4.386079   4.534076   0.000000
    35  H    3.198429   4.026468   4.188962   1.619684   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.10D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.464668   -1.748808   -0.104659
      2          6           0        3.310575   -0.948837    0.467644
      3          1           0        4.690324   -2.573030    0.563600
      4          1           0        5.362247   -1.144827   -0.165468
      5          1           0        4.232688   -2.144219   -1.087436
      6          1           0        3.582079   -0.545743    1.441169
      7          6           0       -4.265491   -1.266941   -0.246629
      8          6           0       -2.906848   -0.910272    0.335522
      9          1           0       -4.316616   -1.049442   -1.307196
     10          1           0       -5.030125   -0.697639    0.268156
     11          1           0       -4.500400   -2.316575   -0.088564
     12          1           0       -2.895868   -1.220594    1.378189
     13         29           0       -0.542879    0.842671    0.020513
     14         17           0       -0.348890    3.007196    0.509089
     15          8           0       -0.289047   -0.006688    2.339131
     16          8           0       -0.842596    1.044788   -2.168572
     17          1           0       -0.803746    1.941801   -2.504373
     18          1           0       -0.187771    0.544353   -2.656968
     19          1           0        0.592762   -0.005906    2.687766
     20          1           0       -0.569671   -0.916730    2.255915
     21          7           0        2.131273   -1.837114    0.685016
     22          6           0        2.804702    0.245080   -0.337253
     23          8           0        1.632930    0.509936   -0.359545
     24          8           0        3.672541    0.998935   -0.950190
     25          1           0        4.574804    0.692967   -0.869422
     26          1           0        2.278377   -2.465285    1.469933
     27          1           0        1.922855   -2.403150   -0.132825
     28          1           0        1.297114   -1.286021    0.860229
     29          6           0       -1.739869   -1.657086   -0.280286
     30          7           0       -2.581441    0.521990    0.296477
     31          8           0       -0.636845   -1.136337   -0.354703
     32          8           0       -1.871811   -2.882372   -0.667651
     33          1           0       -2.767777   -3.213233   -0.590597
     34          1           0       -2.918898    0.979172    1.129505
     35          1           0       -3.044374    0.965260   -0.485251
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4976731      0.2808433      0.2184683
 Leave Link  202 at Tue Mar  9 01:25:29 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.4751201799 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2601
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.91D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.69%
 GePol: Cavity surface area                          =    345.589 Ang**2
 GePol: Cavity volume                                =    365.605 Ang**3
 Leave Link  301 at Tue Mar  9 01:25:29 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.12D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 01:25:30 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 01:25:30 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000297   -0.001790   -0.000359 Ang=   0.21 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.76581589796    
 Leave Link  401 at Tue Mar  9 01:25:42 2021, MaxMem=   805306368 cpu:        45.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20295603.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   1253.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.41D-15 for   1428   1256.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    623.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.28D-10 for   1703   1670.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.10D-15 for   1285.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.19D-15 for   1932    620.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   2476.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.21D-16 for   2590   2502.
 E= -2901.17561633940    
 DIIS: error= 1.16D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17561633940     IErMin= 1 ErrMin= 1.16D-03
 ErrMax= 1.16D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-03 BMatP= 8.48D-03
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 GapD=    0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.68D-04 MaxDP=3.07D-02              OVMax= 8.95D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.68D-04    CP:  9.99D-01
 E= -2901.17796219291     Delta-E=       -0.002345853513 Rises=F Damp=F
 DIIS: error= 3.65D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17796219291     IErMin= 2 ErrMin= 3.65D-04
 ErrMax= 3.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-04 BMatP= 8.48D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03
 Coeff-Com: -0.136D-01 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.136D-01 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.69D-05 MaxDP=4.65D-03 DE=-2.35D-03 OVMax= 3.58D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.89D-05    CP:  9.99D-01  1.07D+00
 E= -2901.17801681863     Delta-E=       -0.000054625722 Rises=F Damp=F
 DIIS: error= 4.21D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17801681863     IErMin= 2 ErrMin= 3.65D-04
 ErrMax= 4.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 4.80D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03
 Coeff-Com: -0.593D-01 0.521D+00 0.538D+00
 Coeff-En:   0.000D+00 0.260D+00 0.740D+00
 Coeff:     -0.591D-01 0.520D+00 0.539D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=1.62D-03 DE=-5.46D-05 OVMax= 1.83D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  9.99D-01  1.07D+00  7.19D-01
 E= -2901.17808943935     Delta-E=       -0.000072620717 Rises=F Damp=F
 DIIS: error= 5.28D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17808943935     IErMin= 4 ErrMin= 5.28D-05
 ErrMax= 5.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-06 BMatP= 4.37D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.794D-02 0.153D-01 0.779D-01 0.915D+00
 Coeff:     -0.794D-02 0.153D-01 0.779D-01 0.915D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.18D-06 MaxDP=5.38D-04 DE=-7.26D-05 OVMax= 5.44D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.13D-06    CP:  9.98D-01  1.08D+00  7.72D-01  1.03D+00
 E= -2901.17809152929     Delta-E=       -0.000002089943 Rises=F Damp=F
 DIIS: error= 4.96D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17809152929     IErMin= 5 ErrMin= 4.96D-05
 ErrMax= 4.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 4.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-03-0.301D-01-0.318D-02 0.410D+00 0.623D+00
 Coeff:      0.535D-03-0.301D-01-0.318D-02 0.410D+00 0.623D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.26D-06 MaxDP=3.04D-04 DE=-2.09D-06 OVMax= 4.06D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.05D-06    CP:  9.99D-01  1.08D+00  7.78D-01  1.08D+00  9.96D-01
 E= -2901.17809240294     Delta-E=       -0.000000873648 Rises=F Damp=F
 DIIS: error= 4.80D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17809240294     IErMin= 6 ErrMin= 4.80D-05
 ErrMax= 4.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-07 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-02-0.169D-01-0.184D-01-0.115D-01 0.297D+00 0.748D+00
 Coeff:      0.186D-02-0.169D-01-0.184D-01-0.115D-01 0.297D+00 0.748D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.59D-04 DE=-8.74D-07 OVMax= 4.33D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  9.99D-01  1.08D+00  7.84D-01  1.10D+00  1.07D+00
                    CP:  1.19D+00
 E= -2901.17809321242     Delta-E=       -0.000000809480 Rises=F Damp=F
 DIIS: error= 4.63D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17809321242     IErMin= 7 ErrMin= 4.63D-05
 ErrMax= 4.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 7.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05 0.461D-02-0.222D-03-0.715D-01-0.109D+00 0.209D-01
 Coeff-Com:  0.115D+01
 Coeff:      0.165D-05 0.461D-02-0.222D-03-0.715D-01-0.109D+00 0.209D-01
 Coeff:      0.115D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.72D-06 MaxDP=2.21D-04 DE=-8.09D-07 OVMax= 6.02D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.87D-07    CP:  9.98D-01  1.08D+00  7.84D-01  1.11D+00  1.19D+00
                    CP:  1.53D+00  1.80D+00
 E= -2901.17809420712     Delta-E=       -0.000000994703 Rises=F Damp=F
 DIIS: error= 4.30D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17809420712     IErMin= 8 ErrMin= 4.30D-05
 ErrMax= 4.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 4.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-02 0.250D-01 0.205D-01-0.683D-01-0.439D+00-0.830D+00
 Coeff-Com:  0.106D+01 0.123D+01
 Coeff:     -0.215D-02 0.250D-01 0.205D-01-0.683D-01-0.439D+00-0.830D+00
 Coeff:      0.106D+01 0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=4.49D-04 DE=-9.95D-07 OVMax= 1.22D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.53D-07    CP:  9.98D-01  1.08D+00  7.85D-01  1.14D+00  1.36D+00
                    CP:  2.32D+00  3.00D+00  2.79D+00
 E= -2901.17809600704     Delta-E=       -0.000001799918 Rises=F Damp=F
 DIIS: error= 3.70D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17809600704     IErMin= 9 ErrMin= 3.70D-05
 ErrMax= 3.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 4.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02 0.525D-02 0.111D-01 0.105D+00-0.358D-02-0.504D+00
 Coeff-Com: -0.158D+01 0.539D+00 0.242D+01
 Coeff:     -0.122D-02 0.525D-02 0.111D-01 0.105D+00-0.358D-02-0.504D+00
 Coeff:     -0.158D+01 0.539D+00 0.242D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.74D-06 MaxDP=1.17D-03 DE=-1.80D-06 OVMax= 3.17D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.81D-06    CP:  9.98D-01  1.08D+00  7.88D-01  1.20D+00  1.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17809932422     Delta-E=       -0.000003317175 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17809932422     IErMin=10 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-02-0.183D-01-0.123D-01 0.105D+00 0.357D+00 0.478D+00
 Coeff-Com: -0.180D+01-0.591D+00 0.115D+01 0.133D+01
 Coeff:      0.117D-02-0.183D-01-0.123D-01 0.105D+00 0.357D+00 0.478D+00
 Coeff:     -0.180D+01-0.591D+00 0.115D+01 0.133D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.95D-06 MaxDP=1.05D-03 DE=-3.32D-06 OVMax= 2.85D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  9.98D-01  1.08D+00  7.89D-01  1.26D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2901.17810063675     Delta-E=       -0.000001312527 Rises=F Damp=F
 DIIS: error= 8.22D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17810063675     IErMin=11 ErrMin= 8.22D-06
 ErrMax= 8.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-03-0.674D-02-0.561D-02 0.172D-01 0.101D+00 0.247D+00
 Coeff-Com: -0.339D+00-0.161D+00-0.115D+00 0.385D+00 0.876D+00
 Coeff:      0.567D-03-0.674D-02-0.561D-02 0.172D-01 0.101D+00 0.247D+00
 Coeff:     -0.339D+00-0.161D+00-0.115D+00 0.385D+00 0.876D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=1.76D-04 DE=-1.31D-06 OVMax= 4.70D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.25D-07    CP:  9.98D-01  1.08D+00  7.89D-01  1.28D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.19D+00
 E= -2901.17810071201     Delta-E=       -0.000000075266 Rises=F Damp=F
 DIIS: error= 6.02D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17810071201     IErMin=12 ErrMin= 6.02D-06
 ErrMax= 6.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.959D-04 0.239D-02 0.120D-02-0.220D-01-0.610D-01-0.261D-01
 Coeff-Com:  0.324D+00 0.150D+00-0.381D+00-0.225D+00 0.318D+00 0.919D+00
 Coeff:     -0.959D-04 0.239D-02 0.120D-02-0.220D-01-0.610D-01-0.261D-01
 Coeff:      0.324D+00 0.150D+00-0.381D+00-0.225D+00 0.318D+00 0.919D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.12D-07 MaxDP=6.96D-05 DE=-7.53D-08 OVMax= 2.07D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  9.98D-01  1.08D+00  7.89D-01  1.28D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.27D+00  1.53D+00
 E= -2901.17810073709     Delta-E=       -0.000000025078 Rises=F Damp=F
 DIIS: error= 6.03D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17810073709     IErMin=12 ErrMin= 6.02D-06
 ErrMax= 6.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-03 0.247D-02 0.176D-02-0.109D-01-0.422D-01-0.676D-01
 Coeff-Com:  0.151D+00 0.103D+00-0.701D-01-0.165D+00-0.177D+00 0.313D+00
 Coeff-Com:  0.962D+00
 Coeff:     -0.176D-03 0.247D-02 0.176D-02-0.109D-01-0.422D-01-0.676D-01
 Coeff:      0.151D+00 0.103D+00-0.701D-01-0.165D+00-0.177D+00 0.313D+00
 Coeff:      0.962D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.99D-07 MaxDP=2.95D-05 DE=-2.51D-08 OVMax= 1.04D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  9.98D-01  1.08D+00  7.89D-01  1.29D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.30D+00  1.86D+00  1.56D+00
 E= -2901.17810075153     Delta-E=       -0.000000014445 Rises=F Damp=F
 DIIS: error= 5.55D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17810075153     IErMin=14 ErrMin= 5.55D-06
 ErrMax= 5.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 6.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-04-0.108D-02-0.659D-03 0.962D-02 0.295D-01 0.155D-01
 Coeff-Com: -0.155D+00-0.687D-01 0.178D+00 0.104D+00-0.152D+00-0.481D+00
 Coeff-Com: -0.104D-01 0.153D+01
 Coeff:      0.462D-04-0.108D-02-0.659D-03 0.962D-02 0.295D-01 0.155D-01
 Coeff:     -0.155D+00-0.687D-01 0.178D+00 0.104D+00-0.152D+00-0.481D+00
 Coeff:     -0.104D-01 0.153D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.21D-07 MaxDP=3.63D-05 DE=-1.44D-08 OVMax= 9.72D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  9.98D-01  1.08D+00  7.89D-01  1.29D+00  2.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.31D+00  2.20D+00  2.44D+00  2.34D+00
 E= -2901.17810076810     Delta-E=       -0.000000016562 Rises=F Damp=F
 DIIS: error= 4.49D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.17810076810     IErMin=15 ErrMin= 4.49D-06
 ErrMax= 4.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 4.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-03-0.253D-02-0.179D-02 0.130D-01 0.465D-01 0.580D-01
 Coeff-Com: -0.148D+00-0.142D+00 0.119D+00 0.178D+00 0.163D+00-0.590D+00
 Coeff-Com: -0.120D+01 0.785D+00 0.172D+01
 Coeff:      0.170D-03-0.253D-02-0.179D-02 0.130D-01 0.465D-01 0.580D-01
 Coeff:     -0.148D+00-0.142D+00 0.119D+00 0.178D+00 0.163D+00-0.590D+00
 Coeff:     -0.120D+01 0.785D+00 0.172D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.58D-07 MaxDP=6.73D-05 DE=-1.66D-08 OVMax= 1.74D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.04D-07    CP:  9.98D-01  1.08D+00  7.89D-01  1.29D+00  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.35D+00  2.73D+00  3.00D+00  3.00D+00  2.65D+00
 E= -2901.17810078985     Delta-E=       -0.000000021749 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.17810078985     IErMin=16 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 3.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-04 0.468D-03 0.351D-03-0.384D-02-0.144D-01-0.142D-01
 Coeff-Com:  0.112D+00 0.747D-02-0.944D-01-0.534D-01 0.145D+00 0.164D+00
 Coeff-Com: -0.277D+00-0.807D+00 0.381D+00 0.146D+01
 Coeff:     -0.201D-04 0.468D-03 0.351D-03-0.384D-02-0.144D-01-0.142D-01
 Coeff:      0.112D+00 0.747D-02-0.944D-01-0.534D-01 0.145D+00 0.164D+00
 Coeff:     -0.277D+00-0.807D+00 0.381D+00 0.146D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.65D-07 MaxDP=5.71D-05 DE=-2.17D-08 OVMax= 1.48D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  9.98D-01  1.08D+00  7.89D-01  1.29D+00  2.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00
 E= -2901.17810079949     Delta-E=       -0.000000009648 Rises=F Damp=F
 DIIS: error= 9.96D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.17810079949     IErMin=17 ErrMin= 9.96D-07
 ErrMax= 9.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 1.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.436D-04 0.695D-03 0.489D-03-0.400D-02-0.142D-01-0.166D-01
 Coeff-Com:  0.620D-01 0.329D-01-0.521D-01-0.542D-01 0.168D-02 0.214D+00
 Coeff-Com:  0.299D+00-0.440D+00-0.494D+00 0.364D+00 0.110D+01
 Coeff:     -0.436D-04 0.695D-03 0.489D-03-0.400D-02-0.142D-01-0.166D-01
 Coeff:      0.620D-01 0.329D-01-0.521D-01-0.542D-01 0.168D-02 0.214D+00
 Coeff:      0.299D+00-0.440D+00-0.494D+00 0.364D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.26D-05 DE=-9.65D-09 OVMax= 5.76D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.06D-08    CP:  9.98D-01  1.08D+00  7.90D-01  1.29D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.48D+00
 E= -2901.17810080109     Delta-E=       -0.000000001602 Rises=F Damp=F
 DIIS: error= 5.96D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.17810080109     IErMin=18 ErrMin= 5.96D-07
 ErrMax= 5.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 3.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-05 0.571D-04 0.196D-04-0.270D-03 0.355D-04-0.128D-02
 Coeff-Com: -0.422D-02 0.205D-03 0.828D-02-0.290D-02-0.230D-01 0.275D-01
 Coeff-Com:  0.143D+00 0.384D-01-0.221D+00-0.219D+00 0.319D+00 0.935D+00
 Coeff:     -0.455D-05 0.571D-04 0.196D-04-0.270D-03 0.355D-04-0.128D-02
 Coeff:     -0.422D-02 0.205D-03 0.828D-02-0.290D-02-0.230D-01 0.275D-01
 Coeff:      0.143D+00 0.384D-01-0.221D+00-0.219D+00 0.319D+00 0.935D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.31D-08 MaxDP=5.71D-06 DE=-1.60D-09 OVMax= 1.80D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  9.98D-01  1.08D+00  7.90D-01  1.29D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.41D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.66D+00  1.25D+00
 E= -2901.17810080135     Delta-E=       -0.000000000253 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.17810080135     IErMin=19 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.617D-05-0.114D-03-0.834D-04 0.759D-03 0.284D-02 0.202D-02
 Coeff-Com: -0.102D-01-0.927D-02 0.139D-01 0.967D-02-0.509D-02-0.538D-01
 Coeff-Com: -0.568D-01 0.136D+00 0.107D+00-0.154D+00-0.291D+00 0.174D+00
 Coeff-Com:  0.113D+01
 Coeff:      0.617D-05-0.114D-03-0.834D-04 0.759D-03 0.284D-02 0.202D-02
 Coeff:     -0.102D-01-0.927D-02 0.139D-01 0.967D-02-0.509D-02-0.538D-01
 Coeff:     -0.568D-01 0.136D+00 0.107D+00-0.154D+00-0.291D+00 0.174D+00
 Coeff:      0.113D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=3.24D-06 DE=-2.53D-10 OVMax= 9.45D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  9.98D-01  1.08D+00  7.90D-01  1.29D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.41D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.83D+00  1.73D+00  1.43D+00  1.62D+00
 E= -2901.17810080145     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 4.12D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17810080145     IErMin=20 ErrMin= 4.12D-07
 ErrMax= 4.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 6.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.807D-06 0.717D-05 0.165D-04 0.785D-04-0.647D-03 0.294D-03
 Coeff-Com:  0.254D-03 0.441D-02-0.444D-02-0.501D-03 0.473D-02-0.112D-01
 Coeff-Com: -0.522D-01-0.546D-02 0.856D-01 0.739D-01-0.140D+00-0.347D+00
 Coeff-Com:  0.728D-01 0.132D+01
 Coeff:     -0.807D-06 0.717D-05 0.165D-04 0.785D-04-0.647D-03 0.294D-03
 Coeff:      0.254D-03 0.441D-02-0.444D-02-0.501D-03 0.473D-02-0.112D-01
 Coeff:     -0.522D-01-0.546D-02 0.856D-01 0.739D-01-0.140D+00-0.347D+00
 Coeff:      0.728D-01 0.132D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.58D-08 MaxDP=3.07D-06 DE=-1.03D-10 OVMax= 8.11D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.17810080173     Delta-E=       -0.000000000276 Rises=F Damp=F
 DIIS: error= 3.48D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17810080173     IErMin=20 ErrMin= 3.48D-07
 ErrMax= 3.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 4.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-04 0.193D-04-0.257D-03-0.116D-02 0.111D-02-0.111D-03
 Coeff-Com:  0.881D-02-0.960D-02-0.364D-02 0.347D-02 0.413D-01 0.429D-01
 Coeff-Com: -0.115D+00-0.863D-01 0.138D+00 0.262D+00-0.175D+00-0.106D+01
 Coeff-Com:  0.374D-01 0.192D+01
 Coeff:      0.251D-04 0.193D-04-0.257D-03-0.116D-02 0.111D-02-0.111D-03
 Coeff:      0.881D-02-0.960D-02-0.364D-02 0.347D-02 0.413D-01 0.429D-01
 Coeff:     -0.115D+00-0.863D-01 0.138D+00 0.262D+00-0.175D+00-0.106D+01
 Coeff:      0.374D-01 0.192D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.02D-08 MaxDP=4.22D-06 DE=-2.76D-10 OVMax= 1.25D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.01D-08    CP:  1.00D+00
 E= -2901.17810080181     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17810080181     IErMin=20 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-05-0.147D-03 0.448D-03-0.730D-03 0.230D-02-0.456D-02
 Coeff-Com:  0.257D-02-0.122D-02-0.503D-03 0.190D-01 0.479D-01-0.225D-01
 Coeff-Com: -0.782D-01-0.304D-01 0.138D+00 0.208D+00-0.255D+00-0.910D+00
 Coeff-Com:  0.377D+00 0.151D+01
 Coeff:     -0.793D-05-0.147D-03 0.448D-03-0.730D-03 0.230D-02-0.456D-02
 Coeff:      0.257D-02-0.122D-02-0.503D-03 0.190D-01 0.479D-01-0.225D-01
 Coeff:     -0.782D-01-0.304D-01 0.138D+00 0.208D+00-0.255D+00-0.910D+00
 Coeff:      0.377D+00 0.151D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.62D-08 MaxDP=3.95D-06 DE=-7.91D-11 OVMax= 1.18D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.86D+00
 E= -2901.17810080198     Delta-E=       -0.000000000178 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17810080198     IErMin=20 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.750D-04 0.211D-03-0.104D-02 0.177D-02-0.376D-02 0.369D-02
 Coeff-Com:  0.470D-03-0.168D-02-0.183D-01-0.166D-01 0.530D-01 0.331D-01
 Coeff-Com: -0.613D-01-0.107D+00 0.818D-01 0.453D+00-0.117D-01-0.834D+00
 Coeff-Com: -0.934D-01 0.152D+01
 Coeff:      0.750D-04 0.211D-03-0.104D-02 0.177D-02-0.376D-02 0.369D-02
 Coeff:      0.470D-03-0.168D-02-0.183D-01-0.166D-01 0.530D-01 0.331D-01
 Coeff:     -0.613D-01-0.107D+00 0.818D-01 0.453D+00-0.117D-01-0.834D+00
 Coeff:     -0.934D-01 0.152D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=2.51D-06 DE=-1.78D-10 OVMax= 6.81D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.58D-09    CP:  1.00D+00  2.32D+00  1.95D+00
 E= -2901.17810080190     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 5.69D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.17810080198     IErMin=20 ErrMin= 5.69D-08
 ErrMax= 5.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 5.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-03 0.255D-03-0.142D-03 0.166D-02-0.128D-02 0.325D-03
 Coeff-Com: -0.227D-03-0.123D-01-0.237D-01 0.222D-01 0.387D-01-0.162D-02
 Coeff-Com: -0.766D-01-0.613D-01 0.221D+00 0.360D+00-0.381D+00-0.683D+00
 Coeff-Com:  0.488D+00 0.111D+01
 Coeff:     -0.282D-03 0.255D-03-0.142D-03 0.166D-02-0.128D-02 0.325D-03
 Coeff:     -0.227D-03-0.123D-01-0.237D-01 0.222D-01 0.387D-01-0.162D-02
 Coeff:     -0.766D-01-0.613D-01 0.221D+00 0.360D+00-0.381D+00-0.683D+00
 Coeff:      0.488D+00 0.111D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.29D-06 DE= 7.91D-11 OVMax= 3.56D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.31D-09    CP:  1.00D+00  2.54D+00  2.49D+00  1.81D+00
 E= -2901.17810080191     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.10D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.17810080198     IErMin=20 ErrMin= 2.10D-08
 ErrMax= 2.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-13 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-03-0.505D-03 0.871D-03-0.108D-02 0.710D-04 0.103D-02
 Coeff-Com:  0.365D-02 0.373D-03-0.136D-01-0.245D-02 0.191D-01 0.177D-01
 Coeff-Com: -0.363D-01-0.987D-01 0.572D-01 0.191D+00-0.545D-01-0.390D+00
 Coeff-Com:  0.121D+00 0.119D+01
 Coeff:      0.351D-03-0.505D-03 0.871D-03-0.108D-02 0.710D-04 0.103D-02
 Coeff:      0.365D-02 0.373D-03-0.136D-01-0.245D-02 0.191D-01 0.177D-01
 Coeff:     -0.363D-01-0.987D-01 0.572D-01 0.191D+00-0.545D-01-0.390D+00
 Coeff:      0.121D+00 0.119D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.90D-09 MaxDP=4.97D-07 DE=-5.46D-12 OVMax= 1.17D-06

 Error on total polarization charges =  0.01216
 SCF Done:  E(UBHandHLYP) =  -2901.17810080     A.U. after   25 cycles
            NFock= 25  Conv=0.49D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896875346442D+03 PE=-1.078736278765D+04 EE= 3.021834220228D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 02:11:26 2021, MaxMem=   805306368 cpu:      7403.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 Leave Link  701 at Tue Mar  9 02:11:44 2021, MaxMem=   805306368 cpu:        34.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 02:11:44 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 02:16:36 2021, MaxMem=   805306368 cpu:       582.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.28359973D+00-7.49333267D+00 7.17357159D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000035529   -0.000052925   -0.000678339
      2        6           0.000353792    0.000046548    0.000153086
      3        1           0.000377910   -0.000552267   -0.000771766
      4        1           0.000286246   -0.000279483   -0.000105563
      5        1           0.000079407   -0.000727653    0.000130204
      6        1           0.000220847    0.001261440   -0.000931443
      7        6           0.000211780    0.000486847    0.000224543
      8        6           0.000435173    0.000009913   -0.000168710
      9        1           0.000209497   -0.000167459   -0.000296330
     10        1          -0.000298827   -0.000355248   -0.000400571
     11        1           0.000841516   -0.000826316   -0.000180717
     12        1          -0.000072170    0.000038343   -0.000015312
     13       29           0.000831530   -0.000864281    0.001053775
     14       17           0.000407567    0.000208660    0.000607470
     15        8           0.003948012    0.004155144   -0.014885281
     16        8          -0.003011127   -0.003796683   -0.002864318
     17        1          -0.002346610    0.002950751    0.000832414
     18        1           0.004099806   -0.000182973   -0.000847530
     19        1          -0.002789990   -0.001483294    0.008682356
     20        1          -0.002149511   -0.003408118    0.010435582
     21        7          -0.000710880   -0.000137939    0.000165590
     22        6          -0.002849463   -0.001002091    0.000689126
     23        8           0.002954049    0.000728575   -0.000672088
     24        8           0.002259879    0.003376907    0.001770107
     25        1          -0.001211594   -0.000613082   -0.000395603
     26        1           0.000288693   -0.000639842   -0.001320149
     27        1          -0.001317714   -0.000319445    0.000197654
     28        1          -0.001510552    0.001260999   -0.000732592
     29        6          -0.000514935    0.000250155   -0.000063025
     30        7           0.000984251    0.000743528    0.000369882
     31        8           0.000712308    0.000861003    0.000352137
     32        8          -0.000054665   -0.000874773    0.000047691
     33        1          -0.000092234   -0.000064651   -0.000139446
     34        1           0.000144243    0.000098600   -0.000775776
     35        1          -0.000751763   -0.000128892    0.000532941
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014885281 RMS     0.002381083
 Leave Link  716 at Tue Mar  9 02:16:37 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  15 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   13   12   14   15
 DE= -1.04D-03 DEPred=-2.09D-03 R= 4.97D-01
 Trust test= 4.97D-01 RLast= 3.56D-01 DXMaxT set to 3.57D-01
 ITU=  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.02098  -0.00465  -0.00086  -0.00006   0.00013
     Eigenvalues ---    0.00054   0.00119   0.00148   0.00167   0.00209
     Eigenvalues ---    0.00251   0.00360   0.00381   0.00394   0.00418
     Eigenvalues ---    0.00566   0.00611   0.00649   0.00769   0.00940
     Eigenvalues ---    0.01205   0.01441   0.01572   0.01707   0.01778
     Eigenvalues ---    0.01832   0.02026   0.02252   0.02549   0.02802
     Eigenvalues ---    0.03118   0.03510   0.04169   0.04195   0.04784
     Eigenvalues ---    0.04980   0.05065   0.05469   0.05566   0.05860
     Eigenvalues ---    0.06308   0.06615   0.07090   0.07433   0.08541
     Eigenvalues ---    0.08659   0.08765   0.09311   0.09974   0.11196
     Eigenvalues ---    0.11448   0.12104   0.12639   0.12774   0.13337
     Eigenvalues ---    0.14726   0.15491   0.15605   0.16220   0.17032
     Eigenvalues ---    0.17189   0.17381   0.18203   0.21873   0.22681
     Eigenvalues ---    0.24763   0.26224   0.28581   0.28757   0.31097
     Eigenvalues ---    0.31960   0.34216   0.48609   0.52475   0.53486
     Eigenvalues ---    0.54659   0.72218   0.73469   0.80211   0.81670
     Eigenvalues ---    0.83635   0.86752   0.88408   0.90549   0.93601
     Eigenvalues ---    0.94534   0.95771   0.96751   0.99887   1.04505
     Eigenvalues ---    1.11909   1.14846   1.16395   1.24770   1.28510
     Eigenvalues ---    1.31854   1.62977   1.89354   1.98389
 Eigenvalue     1 is  -2.10D-02 should be greater than     0.000000 Eigenvector:
                          Z25       Z20       Z23       X27       X24
   1                    0.33771  -0.29001  -0.27339   0.27173  -0.20560
                          X25       Y18       Y3        Z19       X20
   1                   -0.19029   0.18824   0.17351  -0.16985   0.15423
 Eigenvalue     2 is  -4.65D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Y16       X18       Z11       X16
   1                    0.60535   0.20259   0.20012  -0.19771   0.18999
                          Z18       Y15       X17       Y20       Y19
   1                    0.18346  -0.17286  -0.14090  -0.13573  -0.13379
 Eigenvalue     3 is  -8.64D-04 should be greater than     0.000000 Eigenvector:
                          Z3        Y19       X6        Z4        Y15
   1                    0.24028   0.23534   0.22807   0.20911   0.20854
                          X17       Y17       Y20       Z1        Z5
   1                    0.20688   0.20108   0.18978   0.16693   0.16630
 Eigenvalue     4 is  -5.93D-05 should be greater than     0.000000 Eigenvector:
                          X17       X18       X16       Z17       Y18
   1                    0.43731   0.37616   0.33427   0.20622  -0.17185
                          Z25       X20       X19       X15       Z3
   1                   -0.15810   0.15613   0.13955   0.13655   0.13326
 RFO step:  Lambda=-2.35956497D-02 EMin=-2.09769644D-02
 Quartic linear search produced a step of -0.05645.
 Maximum step size (   0.357) exceeded in Quadratic search.
    -- Step size scaled by   0.335
 TrRot=  0.004204  0.002486  0.003338  0.000090  0.000142  0.000090
 MatCor failed.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.83520   0.00004   0.00174  -0.02261  -0.01616  -7.85136
    Y1       -3.11961  -0.00005   0.00194  -0.04058  -0.03756  -3.15717
    Z1       -0.41704  -0.00068  -0.00110  -0.01026  -0.00691  -0.42395
    X2       -5.21456   0.00035   0.00127  -0.02808  -0.02195  -5.23652
    Y2       -3.05863   0.00005   0.00106   0.00130   0.00390  -3.05473
    Z2        0.74049   0.00015  -0.00008   0.00211   0.00612   0.74661
    X3       -9.11988   0.00038   0.00185  -0.04149  -0.03495  -9.15483
    Y3       -2.05930  -0.00055   0.00329  -0.06029  -0.05617  -2.11547
    Z3        0.77790  -0.00077  -0.00230  -0.01317  -0.01083   0.76707
    X4       -8.55605   0.00029   0.00075   0.00437   0.01017  -8.54588
    Y4       -5.03453  -0.00028   0.00230  -0.05103  -0.04779  -5.08232
    Z4       -0.49671  -0.00011  -0.00019  -0.01271  -0.00835  -0.50506
    X5       -7.85484   0.00008   0.00291  -0.03079  -0.02358  -7.87842
    Y5       -2.31165  -0.00073   0.00072  -0.03753  -0.03574  -2.34739
    Z5       -2.30024   0.00013  -0.00157  -0.00830  -0.00541  -2.30565
    X6       -5.24695   0.00022   0.00014  -0.02894  -0.02352  -5.27047
    Y6       -3.92214   0.00126   0.00211   0.01189   0.01553  -3.90661
    Z6        2.60630  -0.00093   0.00031   0.00432   0.00872   2.61502
    X7        6.15606   0.00021  -0.00282   0.03186   0.03214   6.18820
    Y7        5.67261   0.00049  -0.00022  -0.01267  -0.00929   5.66332
    Z7       -0.53439   0.00022   0.00235  -0.03805  -0.03325  -0.56763
    X8        4.41887   0.00044  -0.00225   0.02336   0.02474   4.44361
    Y8        3.67052   0.00001  -0.00179   0.00851   0.01001   3.68053
    Z8        0.57476  -0.00017   0.00017  -0.00989  -0.00701   0.56775
    X9        6.53108   0.00021  -0.00225   0.02318   0.02381   6.55489
    Y9        5.33435  -0.00017   0.00139  -0.03213  -0.02707   5.30729
    Z9       -2.51932  -0.00030   0.00218  -0.03668  -0.03209  -2.55141
   X10        7.92772  -0.00030  -0.00312   0.03619   0.03633   7.96405
   Y10        5.66004  -0.00036  -0.00003  -0.01653  -0.01263   5.64741
   Z10        0.49161  -0.00040   0.00289  -0.04611  -0.04102   0.45059
   X11        5.36351   0.00084  -0.00394   0.04824   0.04709   5.41060
   Y11        7.55517  -0.00083  -0.00086  -0.00459  -0.00199   7.55318
   Z11       -0.31422  -0.00018   0.00345  -0.05205  -0.04602  -0.36025
   X12        4.00540  -0.00007  -0.00320   0.03942   0.04002   4.04542
   Y12        4.19466   0.00004  -0.00346   0.03065   0.03041   4.22506
   Z12        2.51922  -0.00002   0.00039  -0.01188  -0.00872   2.51050
   X13        2.70604   0.00083  -0.00059   0.00248   0.00640   2.71244
   Y13       -1.63140  -0.00086  -0.00068   0.00608   0.00837  -1.62303
   Z13        0.08512   0.00105  -0.00111   0.01671   0.01856   0.10368
   X14        4.74299   0.00041   0.00102   0.03297   0.03929   4.78228
   Y14       -5.15073   0.00021   0.00024   0.01193   0.01552  -5.13521
   Z14        1.17279   0.00061  -0.00126  -0.00477  -0.00337   1.16941
   X15        1.25905   0.00395   0.00388  -0.01601  -0.00721   1.25184
   Y15       -0.47124   0.00416   0.00228  -0.08172  -0.07673  -0.54797
   Z15        4.39378  -0.01489  -0.00088  -0.05264  -0.05036   4.34341
   X16        3.50998  -0.00301  -0.00035  -0.00179   0.00181   3.51179
   Y16       -1.73710  -0.00380   0.00039  -0.00828  -0.00477  -1.74187
   Z16       -4.02852  -0.00286  -0.00252  -0.01371  -0.01339  -4.04192
   X17        4.44799  -0.00235  -0.00070  -0.04011  -0.03668   4.41131
   Y17       -3.18014   0.00295  -0.00014  -0.02300  -0.01986  -3.20000
   Z17       -4.59355   0.00083  -0.00212  -0.01144  -0.01084  -4.60439
   X18        1.98131   0.00410  -0.00240   0.01485   0.01624   1.99755
   Y18       -1.70912  -0.00018  -0.00328   0.04607   0.04564  -1.66349
   Z18       -4.99794  -0.00085   0.00402  -0.01919  -0.01211  -5.01005
   X19       -0.11870  -0.00279   0.00287  -0.01787  -0.00980  -0.12850
   Y19       -1.41688  -0.00148   0.00249  -0.05917  -0.05422  -1.47111
   Z19        5.04064   0.00868   0.00050   0.05727   0.06113   5.10177
   X20        0.70272  -0.00215   0.00218  -0.04912  -0.04235   0.66037
   Y20        1.23280  -0.00341   0.00496  -0.00806  -0.00050   1.23230
   Z20        4.16979   0.01044   0.00242   0.11399   0.11966   4.28944
   X21       -4.37848  -0.00071   0.00310  -0.06776  -0.06024  -4.43872
   Y21       -0.38908  -0.00014   0.00044   0.01489   0.01702  -0.37206
   Z21        1.09740   0.00017  -0.00083  -0.00506  -0.00192   1.09548
   X22       -3.08675  -0.00285   0.00059   0.00832   0.01380  -3.07295
   Y22       -4.38978  -0.00100  -0.00104   0.02599   0.02688  -4.36290
   Z22       -0.68015   0.00069   0.00116   0.03129   0.03623  -0.64392
   X23       -0.99011   0.00295   0.00108   0.00013   0.00596  -0.98416
   Y23       -3.51824   0.00073  -0.00281   0.04351   0.04301  -3.47523
   Z23       -0.68650  -0.00067   0.00044   0.08306   0.08698  -0.59952
   X24       -3.56755   0.00226  -0.00075   0.05085   0.05522  -3.51233
   Y24       -6.53384   0.00338  -0.00127   0.03867   0.03925  -6.49459
   Z24       -1.79029   0.00177   0.00262  -0.00855  -0.00209  -1.79238
   X25       -5.29688  -0.00121  -0.00142   0.04729   0.05110  -5.24578
   Y25       -7.04420  -0.00061   0.00094   0.02830   0.03078  -7.01342
   Z25       -1.67322  -0.00040   0.00083  -0.08688  -0.08196  -1.75518
   X26       -5.33451   0.00029   0.00349  -0.06795  -0.05998  -5.39449
   Y26        0.46156  -0.00064   0.00173  -0.00343  -0.00019   0.46137
   Z26        2.52881  -0.00132  -0.00141   0.00501   0.00770   2.53651
   X27       -4.62985  -0.00132   0.00446  -0.10848  -0.10001  -4.72986
   Y27        0.66517  -0.00032   0.00014   0.01078   0.01256   0.67773
   Z27       -0.48791   0.00020  -0.00125  -0.00044   0.00232  -0.48559
   X28       -2.50072  -0.00151   0.00299  -0.06210  -0.05465  -2.55537
   Y28       -0.31652   0.00126  -0.00120   0.04597   0.04680  -0.26972
   Z28        1.48175  -0.00073  -0.00010  -0.02688  -0.02328   1.45847
   X29        1.83881  -0.00051  -0.00162   0.01225   0.01411   1.85292
   Y29        3.51115   0.00025  -0.00151   0.00605   0.00736   3.51851
   Z29       -0.66096  -0.00006  -0.00107   0.01122   0.01322  -0.64775
   X30        5.48305   0.00098  -0.00146   0.01191   0.01454   5.49760
   Y30        1.10623   0.00074  -0.00141   0.00421   0.00627   1.11250
   Z30        0.60779   0.00037  -0.00126   0.00313   0.00442   0.61221
   X31        0.71116   0.00071  -0.00116   0.00773   0.01039   0.72155
   Y31        1.49912   0.00086  -0.00154   0.00940   0.01047   1.50959
   Z31       -0.77544   0.00035  -0.00261   0.02985   0.03048  -0.74496
   X32        0.72599  -0.00005  -0.00153   0.00787   0.00934   0.73534
   Y32        5.52137  -0.00087  -0.00119   0.00324   0.00468   5.52605
   Z32       -1.48557   0.00005  -0.00044   0.00618   0.00897  -1.47660
   X33        1.74163  -0.00009  -0.00165   0.00992   0.01102   1.75265
   Y33        7.01469  -0.00006  -0.00121   0.00299   0.00458   7.01928
   Z33       -1.35408  -0.00014   0.00071  -0.01343  -0.00963  -1.36372
   X34        6.45620   0.00014  -0.00190   0.01638   0.01885   6.47505
   Y34        0.81718   0.00010  -0.00239   0.01013   0.01139   0.82858
   Z34        2.22043  -0.00078  -0.00120   0.00080   0.00202   2.22245
   X35        6.72389  -0.00075  -0.00121   0.00598   0.00870   6.73259
   Y35        0.88582  -0.00013  -0.00042  -0.00918  -0.00590   0.87992
   Z35       -0.82783   0.00053  -0.00114   0.00081   0.00205  -0.82578
         Item               Value     Threshold  Converged?
 Maximum Force            0.014885     0.000450     NO 
 RMS     Force            0.002381     0.000300     NO 
 Maximum Displacement     0.119657     0.001800     NO 
 RMS     Displacement     0.033581     0.001200     NO 
 Predicted change in Energy=-4.050972D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 02:16:37 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.154760   -1.670704   -0.224347
      2          6           0       -2.771044   -1.616493    0.395088
      3          1           0       -4.844527   -1.119457    0.405917
      4          1           0       -4.522287   -2.689450   -0.267269
      5          1           0       -4.169078   -1.242185   -1.220096
      6          1           0       -2.789013   -2.067288    1.383809
      7          6           0        3.274656    2.996898   -0.300379
      8          6           0        2.351459    1.947653    0.300440
      9          1           0        3.468696    2.808495   -1.350150
     10          1           0        4.214395    2.988479    0.238444
     11          1           0        2.863166    3.996968   -0.190635
     12          1           0        2.140745    2.235807    1.328499
     13         29           0        1.435364   -0.858872    0.054862
     14         17           0        2.530672   -2.717435    0.618828
     15          8           0        0.662443   -0.289972    2.298436
     16          8           0        1.858361   -0.921757   -2.138889
     17          1           0        2.334365   -1.693365   -2.436539
     18          1           0        1.057058   -0.880280   -2.651205
     19          1           0       -0.067999   -0.778476    2.699740
     20          1           0        0.349453    0.652107    2.269877
     21          7           0       -2.348870   -0.196887    0.579703
     22          6           0       -1.626136   -2.308748   -0.340750
     23          8           0       -0.520793   -1.839014   -0.317252
     24          8           0       -1.858644   -3.436786   -0.948485
     25          1           0       -2.775947   -3.711344   -0.928802
     26          1           0       -2.854643    0.244148    1.342264
     27          1           0       -2.502933    0.358638   -0.256964
     28          1           0       -1.352243   -0.142731    0.771789
     29          6           0        0.980525    1.861914   -0.342773
     30          7           0        2.909203    0.588710    0.323969
     31          8           0        0.381829    0.798843   -0.394216
     32          8           0        0.389123    2.924258   -0.781381
     33          1           0        0.927463    3.714440   -0.721648
     34          1           0        3.426450    0.438463    1.176071
     35          1           0        3.562733    0.465633   -0.436983
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517006   0.000000
     3  H    1.084843   2.132251   0.000000
     4  H    1.083864   2.157962   1.738359   0.000000
     5  H    1.084136   2.168738   1.764997   1.768393   0.000000
     6  H    2.146790   1.086788   2.465724   2.473333   3.060342
     7  C    8.774310   7.636592   9.130409   9.650283   8.615386
     8  C    7.463162   6.241164   7.823075   8.311040   7.416501
     9  H    8.913346   7.846065   9.360677   9.759910   8.646416
    10  H    9.589834   8.368194   9.948229  10.431885   9.503077
    11  H    9.020806   7.974857   9.270503   9.962880   8.829551
    12  H    7.570042   6.311667   7.804036   8.438046   7.642357
    13  Cu   5.655662   4.287612   6.295092   6.240864   5.760401
    14  Cl   6.819208   5.419440   7.549334   7.108459   7.102440
    15  O    5.610374   4.143818   5.881870   6.262727   6.052303
    16  O    6.354843   5.323072   7.172436   6.880434   6.105480
    17  H    6.855877   5.838598   7.742443   7.260274   6.631596
    18  H    5.803229   4.947351   6.650708   6.331299   5.430612
    19  H    5.103721   3.649677   5.309719   5.682925   5.692011
    20  H    5.648410   4.289392   5.795707   6.429382   6.015428
    21  N    2.465739   1.492513   2.666391   3.413791   2.764974
    22  C    2.610477   1.526922   3.511406   2.921990   2.894367
    23  O    3.639049   2.370775   4.442456   4.091172   3.805432
    24  O    2.985896   2.439494   4.014962   2.849133   3.198148
    25  H    2.561561   2.478126   3.574685   2.128755   2.849984
    26  H    2.794858   2.089525   2.587625   3.738666   3.240774
    27  H    2.616835   2.097188   2.847322   3.656328   2.503257
    28  H    3.343814   2.080114   3.644710   4.196974   3.620907
    29  C    6.234145   5.168948   6.586376   7.141537   6.076474
    30  N    7.436745   6.093701   7.940081   8.143889   7.472508
    31  O    5.167994   4.049378   5.624491   6.019523   5.055554
    32  O    6.486203   5.655896   6.719554   7.476628   6.191035
    33  H    7.421326   6.583685   7.612742   8.421166   7.126803
    34  H    7.992778   6.575843   8.451587   8.663110   8.139916
    35  H    8.010547   6.718953   8.596803   8.680490   7.956810
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.077782   0.000000
     8  C    6.611951   1.521247   0.000000
     9  H    8.390871   1.084051   2.171109   0.000000
    10  H    8.713229   1.083287   2.134875   1.764112   0.000000
    11  H    8.438081   1.086972   2.168569   1.767374   1.739822
    12  H    6.543868   2.125619   1.088273   3.044107   2.460642
    13  Cu   4.590396   4.286742   2.962452   4.422452   4.749613
    14  Cl   5.413589   5.835414   4.679374   5.940763   5.961297
    15  O    3.988477   4.937713   3.442634   5.548670   5.254348
    16  O    5.943041   4.554325   3.798288   4.138849   5.147092
    17  H    6.401865   5.238884   4.555037   4.767987   5.710492
    18  H    5.699350   5.047438   4.287760   4.595194   5.769414
    19  H    3.285823   5.867496   4.363736   6.463450   6.211829
    20  H    4.246198   4.545445   3.092757   5.242545   4.952083
    21  N    2.082958   6.526780   5.173986   6.826473   7.303387
    22  C    2.093965   7.222830   5.860831   7.291254   7.906193
    23  O    2.844387   6.147501   4.792726   6.211461   6.784946
    24  O    2.860193   8.256095   6.948163   8.218603   8.920462
    25  H    2.837474   9.055673   7.734699   9.037776   9.752690
    26  H    2.312741   6.916951   5.575914   7.335502   7.662967
    27  H    2.942634   6.351601   5.138169   6.546542   7.230767
    28  H    2.478467   5.693418   4.278935   6.037700   6.409087
    29  C    5.712192   2.559887   1.516751   2.846370   3.473453
    30  N    6.375520   2.514506   1.469136   2.836045   2.733081
    31  O    4.629290   3.634377   2.383642   3.805425   4.459072
    32  O    6.301121   2.926250   2.444352   3.133795   3.959404
    33  H    7.188430   2.490311   2.488768   2.770129   3.500388
    34  H    6.704769   2.957792   2.049388   3.464192   2.828883
    35  H    7.076416   2.551265   2.051185   2.516291   2.691768
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.435436   0.000000
    13  Cu   5.067354   3.420051   0.000000
    14  Cl   6.771189   5.018992   2.229801   0.000000
    15  O    5.423699   3.083134   2.440221   3.493414   0.000000
    16  O    5.385090   4.698163   2.235046   3.358789   4.638883
    17  H    6.140327   5.445309   2.776988   3.228393   5.213907
    18  H    5.753606   5.169373   2.732467   4.029863   5.000313
    19  H    6.304829   3.980547   3.043344   3.852642   0.966036
    20  H    4.853964   2.569635   2.892844   4.340218   0.993122
    21  N    6.734031   5.160944   3.877385   5.492234   3.468532
    22  C    7.741991   6.134229   3.410488   4.285659   4.034644
    23  O    6.747289   5.137747   2.219391   3.310485   3.262116
    24  O    8.839148   7.304662   4.301493   4.715934   5.176951
    25  H    9.579278   8.039768   5.180669   5.616335   5.826094
    26  H    7.009050   5.377806   4.612832   6.188373   3.683672
    27  H    6.483585   5.253684   4.133975   5.963758   4.119510
    28  H    5.986071   4.262433   2.966074   4.661494   2.532052
    29  C    2.850604   2.068587   2.787054   4.929308   3.421662
    30  N    3.447196   2.076665   2.083294   3.340781   3.117456
    31  O    4.052960   2.850683   2.014852   4.243583   2.917985
    32  O    2.760540   2.827320   4.013228   6.194798   4.459961
    33  H    2.027004   2.803839   4.666489   6.762853   5.022595
    34  H    3.853327   2.215110   2.627663   3.327557   3.070839
    35  H    3.608380   2.876194   2.553807   3.508819   4.057726
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954229   0.000000
    18  H    0.951985   1.529281   0.000000
    19  H    5.209964   5.743669   5.468888   0.000000
    20  H    4.918442   5.620628   5.202496   1.551005   0.000000
    21  N    5.061322   5.768002   4.744064   3.167834   3.295213
    22  C    4.159179   4.522896   3.818148   3.743541   4.414180
    23  O    3.133704   3.558724   2.975924   3.229861   3.695436
    24  O    4.643120   4.778613   4.235127   4.856189   5.652663
    25  H    5.542826   5.697437   5.066905   5.394535   6.248150
    26  H    5.974126   6.705155   5.702065   3.264029   3.360525
    27  H    4.919547   5.688647   4.465517   3.995500   3.821930
    28  H    4.403057   5.127271   4.250365   2.402175   2.402458
    29  C    3.427165   4.342436   3.585296   4.162685   2.947511
    30  N    3.074321   3.627493   3.800004   4.046877   3.216037
    31  O    2.860856   3.767570   2.892990   3.501834   2.668327
    32  O    4.335127   5.276927   4.291490   5.102686   3.804526
    33  H    4.936545   5.845048   4.985122   5.734382   4.319861
    34  H    3.911274   4.334547   4.690538   4.001710   3.272608
    35  H    2.779609   3.188791   3.604535   4.956718   4.205595
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.414443   0.000000
    23  O    2.615908   1.201243   0.000000
    24  O    3.615609   1.302257   2.177425   0.000000
    25  H    3.848297   1.906605   2.994216   0.957713   0.000000
    26  H    1.015784   3.295307   3.541244   4.448463   4.561781
    27  H    1.016048   2.809046   2.960099   3.911336   4.134084
    28  H    1.016413   2.450386   2.180526   3.750545   4.201659
    29  C    4.021753   4.918243   3.993930   6.041854   6.746534
    30  N    5.322584   5.422768   4.250868   6.368369   7.237460
    31  O    3.065406   3.700258   2.789075   4.823639   5.531647
    32  O    4.369291   5.624925   4.871563   6.748575   7.353272
    33  H    5.265582   6.553225   5.753420   7.678144   8.300628
    34  H    5.840689   5.947818   4.795586   6.889377   7.753781
    35  H    6.034869   5.884796   4.690514   6.699392   7.607095
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.641444   0.000000
    28  H    1.652974   1.622896   0.000000
    29  C    4.490549   3.794955   3.271492   0.000000
    30  N    5.863239   5.448085   4.346892   2.405284   0.000000
    31  O    3.714539   2.921382   2.291972   1.221148   2.635823
    32  O    4.713266   3.901462   3.853714   1.292559   3.609347
    33  H    5.532358   4.821303   4.722837   1.891617   3.845881
    34  H    6.286295   6.100618   4.830852   3.211798   1.008066
    35  H    6.663145   6.069280   5.097865   2.937052   1.010593
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160403   0.000000
    33  H    2.984231   0.958001   0.000000
    34  H    3.444617   4.385904   4.536331   0.000000
    35  H    3.198595   4.029299   4.192903   1.619029   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.09D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.499354   -1.708118   -0.120357
      2          6           0        3.331396   -0.934081    0.461064
      3          1           0        4.746265   -2.526955    0.547043
      4          1           0        5.384327   -1.085848   -0.186429
      5          1           0        4.269960   -2.110371   -1.100623
      6          1           0        3.600046   -0.532358    1.434487
      7          6           0       -4.263694   -1.283936   -0.252901
      8          6           0       -2.908568   -0.926732    0.338901
      9          1           0       -4.310276   -1.064042   -1.313393
     10          1           0       -5.031505   -0.716093    0.258501
     11          1           0       -4.499708   -2.333697   -0.098609
     12          1           0       -2.905361   -1.238804    1.381465
     13         29           0       -0.549036    0.837187    0.026938
     14         17           0       -0.384729    3.010457    0.498018
     15          8           0       -0.251078    0.026131    2.309061
     16          8           0       -0.850222    1.035761   -2.178801
     17          1           0       -0.797135    1.927181   -2.515112
     18          1           0       -0.214937    0.521190   -2.666554
     19          1           0        0.625727    0.025709    2.714572
     20          1           0       -0.534014   -0.925766    2.320476
     21          7           0        2.171406   -1.847274    0.680369
     22          6           0        2.792638    0.256068   -0.329362
     23          8           0        1.617438    0.504728   -0.321717
     24          8           0        3.631990    1.020656   -0.967144
     25          1           0        4.541072    0.721586   -0.930540
     26          1           0        2.330052   -2.464856    1.471091
     27          1           0        1.983121   -2.426615   -0.132815
     28          1           0        1.322627   -1.313142    0.845814
     29          6           0       -1.732925   -1.668662   -0.267677
     30          7           0       -2.587457    0.506401    0.301772
     31          8           0       -0.633040   -1.142710   -0.337173
     32          8           0       -1.854756   -2.896086   -0.654066
     33          1           0       -2.748897   -3.232702   -0.583580
     34          1           0       -2.929077    0.962251    1.133453
     35          1           0       -3.049350    0.948165   -0.481041
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4977955      0.2806364      0.2180353
 Leave Link  202 at Tue Mar  9 02:16:37 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.9611811446 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2626
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     192
 GePol: Fraction of low-weight points (<1% of avg)   =       7.31%
 GePol: Cavity surface area                          =    346.842 Ang**2
 GePol: Cavity volume                                =    366.124 Ang**3
 Leave Link  301 at Tue Mar  9 02:16:38 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.15D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   543   543   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 02:16:42 2021, MaxMem=   805306368 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 02:16:42 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.001383   -0.001286   -0.003633 Ang=   0.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.76517316384    
 Leave Link  401 at Tue Mar  9 02:17:06 2021, MaxMem=   805306368 cpu:        47.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20687628.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2609.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.07D-15 for   1710    664.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2609.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.02D-10 for   2269   2268.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.10D-15 for    624.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.35D-15 for   2356    635.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    312.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.44D-16 for   1881   1021.
 E= -2901.17534496082    
 DIIS: error= 1.71D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17534496082     IErMin= 1 ErrMin= 1.71D-03
 ErrMax= 1.71D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 1.42D-02
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.427 Goal=   None    Shift=    0.000
 Gap=     0.425 Goal=   None    Shift=    0.000
 GapD=    0.425 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.73D-04 MaxDP=4.02D-02              OVMax= 1.19D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.68D-04    CP:  9.94D-01
 E= -2901.17908916744     Delta-E=       -0.003744206617 Rises=F Damp=F
 DIIS: error= 5.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17908916744     IErMin= 2 ErrMin= 5.12D-04
 ErrMax= 5.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-04 BMatP= 1.42D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.12D-03
 Coeff-Com: -0.363D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.361D-01 0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.80D-05 MaxDP=7.75D-03 DE=-3.74D-03 OVMax= 4.39D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.70D-05    CP:  9.94D-01  1.07D+00
 E= -2901.17916466783     Delta-E=       -0.000075500390 Rises=F Damp=F
 DIIS: error= 4.58D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17916466783     IErMin= 3 ErrMin= 4.58D-04
 ErrMax= 4.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-04 BMatP= 6.37D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.58D-03
 Coeff-Com: -0.594D-01 0.551D+00 0.508D+00
 Coeff-En:   0.000D+00 0.243D+00 0.757D+00
 Coeff:     -0.591D-01 0.550D+00 0.509D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.47D-05 MaxDP=1.67D-03 DE=-7.55D-05 OVMax= 2.06D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.05D-05    CP:  9.94D-01  1.07D+00  8.00D-01
 E= -2901.17926447936     Delta-E=       -0.000099811535 Rises=F Damp=F
 DIIS: error= 9.27D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17926447936     IErMin= 4 ErrMin= 9.27D-05
 ErrMax= 9.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 6.37D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-01 0.104D+00 0.161D+00 0.752D+00
 Coeff:     -0.169D-01 0.104D+00 0.161D+00 0.752D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.45D-06 MaxDP=4.42D-04 DE=-9.98D-05 OVMax= 3.70D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.92D-06    CP:  9.94D-01  1.07D+00  8.33D-01  1.01D+00
 E= -2901.17926645009     Delta-E=       -0.000001970728 Rises=F Damp=F
 DIIS: error= 6.82D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17926645009     IErMin= 5 ErrMin= 6.82D-05
 ErrMax= 6.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-06 BMatP= 1.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.620D-03-0.378D-01 0.630D-02 0.449D+00 0.582D+00
 Coeff:      0.620D-03-0.378D-01 0.630D-02 0.449D+00 0.582D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.60D-06 MaxDP=3.90D-04 DE=-1.97D-06 OVMax= 2.79D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.04D-06    CP:  9.94D-01  1.07D+00  8.55D-01  1.02D+00  1.11D+00
 E= -2901.17926752985     Delta-E=       -0.000001079760 Rises=F Damp=F
 DIIS: error= 4.48D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17926752985     IErMin= 6 ErrMin= 4.48D-05
 ErrMax= 4.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 8.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-02-0.201D-01-0.136D-01 0.242D-01 0.178D+00 0.830D+00
 Coeff:      0.177D-02-0.201D-01-0.136D-01 0.242D-01 0.178D+00 0.830D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=2.38D-04 DE=-1.08D-06 OVMax= 3.15D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.10D+00
                    CP:  9.28D-01
 E= -2901.17926783975     Delta-E=       -0.000000309898 Rises=F Damp=F
 DIIS: error= 4.09D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17926783975     IErMin= 7 ErrMin= 4.09D-05
 ErrMax= 4.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 4.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.612D-03-0.404D-02-0.574D-02-0.327D-01 0.618D-02 0.296D+00
 Coeff-Com:  0.740D+00
 Coeff:      0.612D-03-0.404D-02-0.574D-02-0.327D-01 0.618D-02 0.296D+00
 Coeff:      0.740D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.69D-07 MaxDP=6.34D-05 DE=-3.10D-07 OVMax= 2.56D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.87D-07    CP:  9.94D-01  1.07D+00  8.62D-01  1.04D+00  1.14D+00
                    CP:  9.69D-01  1.15D+00
 E= -2901.17926804362     Delta-E=       -0.000000203874 Rises=F Damp=F
 DIIS: error= 3.83D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17926804362     IErMin= 8 ErrMin= 3.83D-05
 ErrMax= 3.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.831D-03 0.108D-01 0.609D-02-0.277D-01-0.108D+00-0.393D+00
 Coeff-Com:  0.282D+00 0.123D+01
 Coeff:     -0.831D-03 0.108D-01 0.609D-02-0.277D-01-0.108D+00-0.393D+00
 Coeff:      0.282D+00 0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.15D-04 DE=-2.04D-07 OVMax= 5.05D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.02D-07    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.18D+00
                    CP:  1.05D+00  1.59D+00  2.00D+00
 E= -2901.17926839089     Delta-E=       -0.000000347271 Rises=F Damp=F
 DIIS: error= 3.28D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17926839089     IErMin= 9 ErrMin= 3.28D-05
 ErrMax= 3.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-08 BMatP= 1.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.666D-03 0.414D-02 0.671D-02 0.400D-01 0.115D-01-0.316D+00
 Coeff-Com: -0.877D+00-0.219D+00 0.235D+01
 Coeff:     -0.666D-03 0.414D-02 0.671D-02 0.400D-01 0.115D-01-0.316D+00
 Coeff:     -0.877D+00-0.219D+00 0.235D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=2.63D-04 DE=-3.47D-07 OVMax= 1.16D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  9.94D-01  1.07D+00  8.63D-01  1.03D+00  1.21D+00
                    CP:  1.10D+00  2.62D+00  3.00D+00  2.99D+00
 E= -2901.17926896665     Delta-E=       -0.000000575755 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17926896665     IErMin=10 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-08 BMatP= 9.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-03-0.821D-02-0.317D-02 0.436D-01 0.100D+00 0.236D+00
 Coeff-Com: -0.673D+00-0.125D+01 0.105D+01 0.150D+01
 Coeff:      0.475D-03-0.821D-02-0.317D-02 0.436D-01 0.100D+00 0.236D+00
 Coeff:     -0.673D+00-0.125D+01 0.105D+01 0.150D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=2.94D-04 DE=-5.76D-07 OVMax= 1.30D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.27D+00
                    CP:  1.16D+00  3.00D+00  3.00D+00  3.00D+00  2.73D+00
 E= -2901.17926925208     Delta-E=       -0.000000285436 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17926925208     IErMin=11 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 3.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-03-0.320D-02-0.206D-02 0.895D-02 0.262D-01 0.116D+00
 Coeff-Com: -0.903D-01-0.343D+00-0.211D-02 0.454D+00 0.835D+00
 Coeff:      0.241D-03-0.320D-02-0.206D-02 0.895D-02 0.262D-01 0.116D+00
 Coeff:     -0.903D-01-0.343D+00-0.211D-02 0.454D+00 0.835D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.49D-07 MaxDP=4.25D-05 DE=-2.85D-07 OVMax= 1.87D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.27D+00
                    CP:  1.19D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.17D+00
 E= -2901.17926926255     Delta-E=       -0.000000010471 Rises=F Damp=F
 DIIS: error= 2.94D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17926926255     IErMin=12 ErrMin= 2.94D-06
 ErrMax= 2.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 4.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-05 0.278D-03-0.161D-03-0.411D-02-0.762D-02 0.160D-02
 Coeff-Com:  0.794D-01 0.894D-01-0.167D+00-0.109D+00 0.281D+00 0.836D+00
 Coeff:      0.166D-05 0.278D-03-0.161D-03-0.411D-02-0.762D-02 0.160D-02
 Coeff:      0.794D-01 0.894D-01-0.167D+00-0.109D+00 0.281D+00 0.836D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=1.39D-05 DE=-1.05D-08 OVMax= 4.34D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.27D+00
                    CP:  1.19D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.20D+00  1.38D+00
 E= -2901.17926926502     Delta-E=       -0.000000002472 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17926926502     IErMin=13 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 1.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-04 0.995D-03 0.493D-03-0.392D-02-0.104D-01-0.306D-01
 Coeff-Com:  0.551D-01 0.129D+00-0.637D-01-0.169D+00-0.123D+00 0.341D+00
 Coeff-Com:  0.874D+00
 Coeff:     -0.652D-04 0.995D-03 0.493D-03-0.392D-02-0.104D-01-0.306D-01
 Coeff:      0.551D-01 0.129D+00-0.637D-01-0.169D+00-0.123D+00 0.341D+00
 Coeff:      0.874D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.31D-08 MaxDP=9.37D-06 DE=-2.47D-09 OVMax= 3.05D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.82D-08    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.27D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.22D+00  1.64D+00  1.45D+00
 E= -2901.17926926666     Delta-E=       -0.000000001640 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17926926666     IErMin=14 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.960D-07-0.216D-03 0.386D-04 0.295D-02 0.517D-02 0.260D-02
 Coeff-Com: -0.608D-01-0.723D-01 0.122D+00 0.899D-01-0.191D+00-0.591D+00
 Coeff-Com: -0.692D-01 0.176D+01
 Coeff:     -0.960D-07-0.216D-03 0.386D-04 0.295D-02 0.517D-02 0.260D-02
 Coeff:     -0.608D-01-0.723D-01 0.122D+00 0.899D-01-0.191D+00-0.591D+00
 Coeff:     -0.692D-01 0.176D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.58D-05 DE=-1.64D-09 OVMax= 5.35D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.06D-08    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.27D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.23D+00  1.97D+00  2.10D+00  2.53D+00
 E= -2901.17926926958     Delta-E=       -0.000000002920 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.17926926958     IErMin=15 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-10 BMatP= 7.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.615D-04-0.107D-02-0.425D-03 0.521D-02 0.131D-01 0.282D-01
 Coeff-Com: -0.823D-01-0.160D+00 0.122D+00 0.212D+00 0.227D-01-0.661D+00
 Coeff-Com: -0.931D+00 0.987D+00 0.145D+01
 Coeff:      0.615D-04-0.107D-02-0.425D-03 0.521D-02 0.131D-01 0.282D-01
 Coeff:     -0.823D-01-0.160D+00 0.122D+00 0.212D+00 0.227D-01-0.661D+00
 Coeff:     -0.931D+00 0.987D+00 0.145D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.17D-05 DE=-2.92D-09 OVMax= 7.40D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.53D-08    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.27D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00  2.36D+00  2.81D+00  3.00D+00  2.43D+00
 E= -2901.17926927238     Delta-E=       -0.000000002799 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.17926927238     IErMin=16 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 5.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-04-0.986D-04-0.624D-04-0.117D-02 0.163D-03 0.120D-02
 Coeff-Com:  0.342D-01 0.214D-01-0.758D-01-0.209D-01 0.172D+00 0.316D+00
 Coeff-Com: -0.189D+00-0.119D+01 0.366D+00 0.157D+01
 Coeff:      0.146D-04-0.986D-04-0.624D-04-0.117D-02 0.163D-03 0.120D-02
 Coeff:      0.342D-01 0.214D-01-0.758D-01-0.209D-01 0.172D+00 0.316D+00
 Coeff:     -0.189D+00-0.119D+01 0.366D+00 0.157D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=2.16D-05 DE=-2.80D-09 OVMax= 7.41D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.95D-08    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.27D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.27D+00  2.61D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.25D+00
 E= -2901.17926927395     Delta-E=       -0.000000001563 Rises=F Damp=F
 DIIS: error= 5.11D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.17926927395     IErMin=17 ErrMin= 5.11D-07
 ErrMax= 5.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-04 0.318D-03 0.120D-03-0.194D-02-0.430D-02-0.897D-02
 Coeff-Com:  0.376D-01 0.588D-01-0.636D-01-0.754D-01 0.464D-01 0.313D+00
 Coeff-Com:  0.254D+00-0.661D+00-0.404D+00 0.416D+00 0.109D+01
 Coeff:     -0.153D-04 0.318D-03 0.120D-03-0.194D-02-0.430D-02-0.897D-02
 Coeff:      0.376D-01 0.588D-01-0.636D-01-0.754D-01 0.464D-01 0.313D+00
 Coeff:      0.254D+00-0.661D+00-0.404D+00 0.416D+00 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.90D-08 MaxDP=8.87D-06 DE=-1.56D-09 OVMax= 2.99D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.27D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00  2.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.60D+00
 E= -2901.17926927433     Delta-E=       -0.000000000387 Rises=F Damp=F
 DIIS: error= 3.00D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.17926927433     IErMin=18 ErrMin= 3.00D-07
 ErrMax= 3.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 6.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.613D-05 0.697D-04 0.310D-04 0.247D-04-0.626D-03-0.158D-02
 Coeff-Com: -0.375D-02 0.125D-02 0.122D-01-0.372D-02-0.402D-01-0.459D-01
 Coeff-Com:  0.841D-01 0.239D+00-0.152D+00-0.376D+00 0.156D+00 0.113D+01
 Coeff:     -0.613D-05 0.697D-04 0.310D-04 0.247D-04-0.626D-03-0.158D-02
 Coeff:     -0.375D-02 0.125D-02 0.122D-01-0.372D-02-0.402D-01-0.459D-01
 Coeff:      0.841D-01 0.239D+00-0.152D+00-0.376D+00 0.156D+00 0.113D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=2.63D-06 DE=-3.87D-10 OVMax= 8.59D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.27D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00  2.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00  1.80D+00  1.51D+00
 E= -2901.17926927451     Delta-E=       -0.000000000177 Rises=F Damp=F
 DIIS: error= 2.20D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.17926927451     IErMin=19 ErrMin= 2.20D-07
 ErrMax= 2.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 2.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-05-0.830D-04-0.243D-04 0.539D-03 0.133D-02 0.221D-02
 Coeff-Com: -0.117D-01-0.181D-01 0.220D-01 0.218D-01-0.208D-01-0.103D+00
 Coeff-Com: -0.634D-01 0.237D+00 0.108D+00-0.189D+00-0.337D+00 0.149D+00
 Coeff-Com:  0.120D+01
 Coeff:      0.337D-05-0.830D-04-0.243D-04 0.539D-03 0.133D-02 0.221D-02
 Coeff:     -0.117D-01-0.181D-01 0.220D-01 0.218D-01-0.208D-01-0.103D+00
 Coeff:     -0.634D-01 0.237D+00 0.108D+00-0.189D+00-0.337D+00 0.149D+00
 Coeff:      0.120D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=1.97D-06 DE=-1.77D-10 OVMax= 5.14D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.62D-09    CP:  9.94D-01  1.07D+00  8.63D-01  1.04D+00  1.28D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00  1.86D+00  1.90D+00
 E= -2901.17926927442     Delta-E=        0.000000000091 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.17926927451     IErMin=20 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 1.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-05-0.409D-04-0.183D-04 0.120D-03 0.431D-03 0.107D-02
 Coeff-Com: -0.880D-03-0.367D-02-0.409D-03 0.520D-02 0.990D-02 0.395D-03
 Coeff-Com: -0.401D-01-0.497D-01 0.756D-01 0.106D+00-0.117D+00-0.395D+00
 Coeff-Com:  0.205D+00 0.120D+01
 Coeff:      0.284D-05-0.409D-04-0.183D-04 0.120D-03 0.431D-03 0.107D-02
 Coeff:     -0.880D-03-0.367D-02-0.409D-03 0.520D-02 0.990D-02 0.395D-03
 Coeff:     -0.401D-01-0.497D-01 0.756D-01 0.106D+00-0.117D+00-0.395D+00
 Coeff:      0.205D+00 0.120D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=1.46D-06 DE= 9.09D-11 OVMax= 4.28D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.17926927438     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.17926927451     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 7.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-04-0.363D-05-0.203D-03-0.576D-03-0.382D-03 0.547D-02
 Coeff-Com:  0.780D-02-0.113D-01-0.944D-02 0.138D-01 0.566D-01 0.201D-01
 Coeff-Com: -0.147D+00-0.327D-01 0.137D+00 0.153D+00-0.188D+00-0.618D+00
 Coeff-Com:  0.312D+00 0.130D+01
 Coeff:      0.227D-04-0.363D-05-0.203D-03-0.576D-03-0.382D-03 0.547D-02
 Coeff:      0.780D-02-0.113D-01-0.944D-02 0.138D-01 0.566D-01 0.201D-01
 Coeff:     -0.147D+00-0.327D-01 0.137D+00 0.153D+00-0.188D+00-0.618D+00
 Coeff:      0.312D+00 0.130D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.65D-06 DE= 4.37D-11 OVMax= 4.62D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00
 E= -2901.17926927461     Delta-E=       -0.000000000234 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17926927461     IErMin=20 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 6.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-05 0.284D-04 0.587D-04 0.570D-04-0.183D-02-0.207D-02
 Coeff-Com:  0.535D-02 0.858D-03-0.129D-01-0.163D-01 0.303D-01 0.885D-01
 Coeff-Com: -0.625D-01-0.144D+00 0.799D-01 0.457D+00-0.926D-01-0.137D+01
 Coeff-Com: -0.282D+00 0.233D+01
 Coeff:     -0.168D-05 0.284D-04 0.587D-04 0.570D-04-0.183D-02-0.207D-02
 Coeff:      0.535D-02 0.858D-03-0.129D-01-0.163D-01 0.303D-01 0.885D-01
 Coeff:     -0.625D-01-0.144D+00 0.799D-01 0.457D+00-0.926D-01-0.137D+01
 Coeff:     -0.282D+00 0.233D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=3.21D-06 DE=-2.34D-10 OVMax= 8.75D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.32D-09    CP:  1.00D+00  2.70D+00
 E= -2901.17926927466     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 9.30D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17926927466     IErMin=20 ErrMin= 9.30D-08
 ErrMax= 9.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 4.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.577D-04 0.197D-03-0.261D-03-0.187D-02-0.308D-02 0.621D-02
 Coeff-Com:  0.291D-02-0.132D-01-0.360D-01 0.725D-02 0.127D+00-0.159D-01
 Coeff-Com: -0.159D+00-0.586D-01 0.330D+00 0.383D+00-0.725D+00-0.115D+01
 Coeff-Com:  0.764D+00 0.154D+01
 Coeff:     -0.577D-04 0.197D-03-0.261D-03-0.187D-02-0.308D-02 0.621D-02
 Coeff:      0.291D-02-0.132D-01-0.360D-01 0.725D-02 0.127D+00-0.159D-01
 Coeff:     -0.159D+00-0.586D-01 0.330D+00 0.383D+00-0.725D+00-0.115D+01
 Coeff:      0.764D+00 0.154D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=3.51D-06 DE=-4.91D-11 OVMax= 9.59D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.89D-08    CP:  1.00D+00  3.00D+00  2.35D+00
 E= -2901.17926927458     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 5.02D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.17926927466     IErMin=20 ErrMin= 5.02D-08
 ErrMax= 5.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.890D-04-0.224D-03 0.556D-03-0.124D-03-0.131D-02 0.122D-02
 Coeff-Com:  0.474D-02-0.512D-02-0.225D-01-0.108D-01 0.395D-01 0.406D-01
 Coeff-Com: -0.647D-01-0.191D+00 0.142D+00 0.723D+00-0.128D+00-0.142D+01
 Coeff-Com:  0.464D+00 0.143D+01
 Coeff:      0.890D-04-0.224D-03 0.556D-03-0.124D-03-0.131D-02 0.122D-02
 Coeff:      0.474D-02-0.512D-02-0.225D-01-0.108D-01 0.395D-01 0.406D-01
 Coeff:     -0.647D-01-0.191D+00 0.142D+00 0.723D+00-0.128D+00-0.142D+01
 Coeff:      0.464D+00 0.143D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.10D-08 MaxDP=2.95D-06 DE= 8.28D-11 OVMax= 8.08D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.25D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.98D+00
 E= -2901.17926927459     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.17926927466     IErMin=20 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 1.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-03 0.596D-03 0.309D-03-0.178D-02-0.621D-04 0.446D-02
 Coeff-Com:  0.668D-02-0.795D-02-0.314D-01 0.141D-01 0.453D-01-0.180D-02
 Coeff-Com: -0.111D+00-0.522D-01 0.284D+00 0.231D+00-0.399D+00-0.297D+00
 Coeff-Com:  0.217D+00 0.110D+01
 Coeff:      0.166D-03 0.596D-03 0.309D-03-0.178D-02-0.621D-04 0.446D-02
 Coeff:      0.668D-02-0.795D-02-0.314D-01 0.141D-01 0.453D-01-0.180D-02
 Coeff:     -0.111D+00-0.522D-01 0.284D+00 0.231D+00-0.399D+00-0.297D+00
 Coeff:      0.217D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.34D-09 MaxDP=8.46D-07 DE=-1.36D-11 OVMax= 2.29D-06

 Error on total polarization charges =  0.01221
 SCF Done:  E(UBHandHLYP) =  -2901.17926927     A.U. after   25 cycles
            NFock= 25  Conv=0.63D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896796414267D+03 PE=-1.078658475275D+04 EE= 3.021647888065D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Mar  9 03:18:40 2021, MaxMem=   805306368 cpu:      7385.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 Leave Link  701 at Tue Mar  9 03:18:58 2021, MaxMem=   805306368 cpu:        35.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 03:18:58 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 03:23:49 2021, MaxMem=   805306368 cpu:       580.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.42378430D+00-7.56228810D+00 8.02114113D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000270397   -0.000166977   -0.000326516
      2        6           0.000313817    0.000304434   -0.000926901
      3        1           0.000435243   -0.000495988   -0.000807980
      4        1           0.000571807    0.000034833   -0.000153803
      5        1           0.000234778   -0.000761393   -0.000165213
      6        1           0.000184263    0.000794180   -0.000340234
      7        6          -0.000118659    0.000419161    0.000039817
      8        6           0.000372383    0.000213762   -0.000109681
      9        1           0.000029156   -0.000253929   -0.000182952
     10        1          -0.000223297   -0.000404165   -0.000269701
     11        1           0.000647034   -0.000751836   -0.000215742
     12        1          -0.000058886   -0.000196021   -0.000241640
     13       29           0.000376923   -0.000530430    0.001591967
     14       17           0.000405172    0.000064959    0.000357416
     15        8          -0.024710207    0.029671865   -0.004784240
     16        8          -0.000047176   -0.000027497    0.002857550
     17        1          -0.000183231   -0.000584292   -0.000615116
     18        1          -0.001157009   -0.000180238   -0.004165622
     19        1           0.012539213    0.004355498    0.001158960
     20        1           0.011623738   -0.034830119    0.008775409
     21        7          -0.000428858   -0.000143859    0.000239934
     22        6          -0.003471801   -0.000832166   -0.000641033
     23        8           0.002963172    0.000175337   -0.000628776
     24        8           0.000566371    0.002171211    0.001556054
     25        1           0.000332691    0.000175070    0.000409258
     26        1           0.000469178   -0.000520690   -0.001093453
     27        1          -0.001152255   -0.000294535    0.000127879
     28        1          -0.001769127    0.001200792   -0.000545401
     29        6          -0.000255389    0.000668113   -0.000436846
     30        7           0.000812028    0.000639454    0.000105905
     31        8           0.000747200    0.000842665   -0.000530185
     32        8           0.000030301   -0.000577902    0.000154360
     33        1           0.000047038   -0.000029139   -0.000023665
     34        1           0.000149429   -0.000047381   -0.000572652
     35        1          -0.000545437   -0.000102775    0.000402845
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034830119 RMS     0.005517541
 Leave Link  716 at Tue Mar  9 03:23:49 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  16 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   15   16
 DE= -1.17D-03 DEPred=-4.05D-03 R= 2.88D-01
 Trust test= 2.88D-01 RLast= 3.44D-01 DXMaxT set to 3.57D-01
 ITU=  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00888  -0.00142  -0.00010   0.00013   0.00054
     Eigenvalues ---    0.00118   0.00148   0.00165   0.00207   0.00250
     Eigenvalues ---    0.00360   0.00372   0.00394   0.00418   0.00560
     Eigenvalues ---    0.00609   0.00643   0.00737   0.00910   0.01172
     Eigenvalues ---    0.01254   0.01491   0.01612   0.01741   0.01832
     Eigenvalues ---    0.01922   0.02032   0.02266   0.02564   0.02802
     Eigenvalues ---    0.03118   0.03522   0.04171   0.04198   0.04786
     Eigenvalues ---    0.04980   0.05064   0.05504   0.05642   0.05863
     Eigenvalues ---    0.06434   0.06656   0.07090   0.07440   0.08541
     Eigenvalues ---    0.08659   0.08770   0.09311   0.09976   0.11197
     Eigenvalues ---    0.11448   0.12103   0.12707   0.13164   0.13368
     Eigenvalues ---    0.14755   0.15494   0.16012   0.16553   0.17061
     Eigenvalues ---    0.17210   0.17389   0.18228   0.21873   0.22684
     Eigenvalues ---    0.24766   0.26219   0.28577   0.28759   0.31102
     Eigenvalues ---    0.31960   0.34219   0.48610   0.52480   0.53482
     Eigenvalues ---    0.54657   0.72201   0.73471   0.80198   0.81670
     Eigenvalues ---    0.83623   0.86766   0.88407   0.90549   0.93605
     Eigenvalues ---    0.94534   0.95808   0.96752   0.99887   1.04774
     Eigenvalues ---    1.11914   1.14842   1.16377   1.24769   1.28509
     Eigenvalues ---    1.31850   1.62977   1.89580   1.98390
 Eigenvalue     1 is  -8.88D-03 should be greater than     0.000000 Eigenvector:
                          Y18       Z18       Y20       X17       Y16
   1                    0.60078   0.22787  -0.21007  -0.20411   0.17389
                          Z25       Y19       Y15       Y34       Z11
   1                    0.16588  -0.16128  -0.15457   0.13879  -0.13863
 Eigenvalue     2 is  -1.42D-03 should be greater than     0.000000 Eigenvector:
                          Z3        Y18       X18       X16       Z4
   1                    0.26308   0.24892   0.23701   0.22212   0.21036
                          Y16       Y17       X6        Z5        X17
   1                    0.20449   0.19734   0.19631   0.18450   0.18415
 Eigenvalue     3 is  -9.99D-05 should be greater than     0.000000 Eigenvector:
                          X17       X18       X16       Z17       X20
   1                    0.40022   0.35757   0.31947   0.20631   0.16991
                          Y18       X19       X15       Z25       Z19
   1                   -0.16291   0.14953   0.14884  -0.14739  -0.13131
 RFO step:  Lambda=-8.93823262D-03 EMin=-8.87733158D-03
 I=     1 Eig=   -8.88D-03 Dot1=  3.22D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -1.42D-03 Dot1= -1.57D-04
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  4.78D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.37D-03.
 Quartic linear search produced a step of -0.22919.
 Maximum step size (   0.357) exceeded in Quadratic search.
    -- Step size scaled by   0.595
 TrRot=  0.004406 -0.002849  0.003790 -0.979087 -0.000660  0.978927
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.85136   0.00027   0.00370  -0.02795  -0.02018  -7.87154
    Y1       -3.15717  -0.00017   0.00861   0.00886   0.01563  -3.14154
    Z1       -0.42395  -0.00033   0.00158  -0.03183  -0.02763  -0.45159
    X2       -5.23652   0.00031   0.00503  -0.03885  -0.03017  -5.26668
    Y2       -3.05473   0.00030  -0.00089  -0.00233  -0.00483  -3.05956
    Z2        0.74661  -0.00093  -0.00140  -0.00851  -0.00639   0.74022
    X3       -9.15483   0.00044   0.00801  -0.03473  -0.02292  -9.17775
    Y3       -2.11547  -0.00050   0.01287   0.01422   0.02611  -2.08936
    Z3        0.76707  -0.00081   0.00248  -0.04527  -0.04123   0.72584
    X4       -8.54588   0.00057  -0.00233  -0.03459  -0.03313  -8.57901
    Y4       -5.08232   0.00003   0.01095   0.01180   0.02098  -5.06134
    Z4       -0.50506  -0.00015   0.00191  -0.04038  -0.03506  -0.54013
    X5       -7.87842   0.00023   0.00540  -0.00519   0.00511  -7.87331
    Y5       -2.34739  -0.00076   0.00819   0.00747   0.01279  -2.33460
    Z5       -2.30565  -0.00017   0.00124  -0.03173  -0.02832  -2.33397
    X6       -5.27047   0.00018   0.00539  -0.05715  -0.04894  -5.31941
    Y6       -3.90661   0.00079  -0.00356   0.00200  -0.00213  -3.90874
    Z6        2.61502  -0.00034  -0.00200  -0.00800  -0.00603   2.60899
    X7        6.18820  -0.00012  -0.00737   0.00350   0.00167   6.18987
    Y7        5.66332   0.00042   0.00213   0.03064   0.02861   5.69193
    Z7       -0.56763   0.00004   0.00762  -0.02213  -0.01156  -0.57919
    X8        4.44361   0.00037  -0.00567   0.01808   0.01720   4.46082
    Y8        3.68053   0.00021  -0.00229   0.02676   0.02121   3.70174
    Z8        0.56775  -0.00011   0.00161  -0.00719  -0.00219   0.56556
    X9        6.55489   0.00003  -0.00546   0.00449   0.00523   6.56012
    Y9        5.30729  -0.00025   0.00620   0.01946   0.02036   5.32765
    Z9       -2.55141  -0.00018   0.00736  -0.02014  -0.00950  -2.56091
   X10        7.96405  -0.00022  -0.00833   0.00383   0.00066   7.96471
   Y10        5.64741  -0.00040   0.00290   0.04599   0.04500   5.69240
   Z10        0.45059  -0.00027   0.00940  -0.02350  -0.01050   0.44009
   X11        5.41060   0.00065  -0.01079  -0.00576  -0.01079   5.39981
   Y11        7.55318  -0.00075   0.00046   0.02755   0.02408   7.57726
   Z11       -0.36025  -0.00022   0.01055  -0.03347  -0.02130  -0.38155
   X12        4.04542  -0.00006  -0.00917   0.01259   0.00758   4.05300
   Y12        4.22506  -0.00020  -0.00697   0.03687   0.02777   4.25283
   Z12        2.51050  -0.00024   0.00200  -0.01109  -0.00614   2.50436
   X13        2.71244   0.00038  -0.00147   0.04801   0.05064   2.76309
   Y13       -1.62303  -0.00053  -0.00192   0.00812   0.00298  -1.62005
   Z13        0.10368   0.00159  -0.00425   0.02579   0.02723   0.13091
   X14        4.78228   0.00041  -0.00900   0.01273   0.00688   4.78915
   Y14       -5.13521   0.00006  -0.00356  -0.01568  -0.02222  -5.15742
   Z14        1.16941   0.00036   0.00077  -0.00665   0.00249   1.17191
   X15        1.25184  -0.02471   0.00165   0.01806   0.02241   1.27425
   Y15       -0.54797   0.02967   0.01759  -0.07092  -0.05400  -0.60197
   Z15        4.34341  -0.00478   0.01154   0.00395   0.02008   4.36349
   X16        3.51179  -0.00005  -0.00041   0.00706   0.01225   3.52404
   Y16       -1.74187  -0.00003   0.00109   0.02286   0.01835  -1.72352
   Z16       -4.04192   0.00286   0.00307   0.03364   0.04274  -3.99918
   X17        4.41131  -0.00018   0.00841  -0.09451  -0.08052   4.33079
   Y17       -3.20000  -0.00058   0.00455  -0.01478  -0.01629  -3.21629
   Z17       -4.60439  -0.00062   0.00248  -0.00294   0.00668  -4.59771
   X18        1.99755  -0.00116  -0.00372   0.00452   0.00677   2.00432
   Y18       -1.66349  -0.00018  -0.01046   0.15199   0.13567  -1.52782
   Z18       -5.01005  -0.00417   0.00278   0.07834   0.08647  -4.92358
   X19       -0.12850   0.01254   0.00225   0.03124   0.03579  -0.09271
   Y19       -1.47111   0.00436   0.01243  -0.08043  -0.06808  -1.53918
   Z19        5.10177   0.00116  -0.01401  -0.05293  -0.06234   5.03943
   X20        0.66037   0.01162   0.00971   0.03766   0.05040   0.71077
   Y20        1.23230  -0.03483   0.00011  -0.09063  -0.09117   1.14113
   Z20        4.28944   0.00878  -0.02742  -0.03701  -0.06101   4.22843
   X21       -4.43872  -0.00043   0.01381  -0.02465  -0.00690  -4.44563
   Y21       -0.37206  -0.00014  -0.00390  -0.00835  -0.01379  -0.38585
   Z21        1.09548   0.00024   0.00044  -0.00236   0.00044   1.09592
   X22       -3.07295  -0.00347  -0.00316  -0.03702  -0.03624  -3.10920
   Y22       -4.36290  -0.00083  -0.00616  -0.01317  -0.02203  -4.38494
   Z22       -0.64392  -0.00064  -0.00830   0.00624   0.00298  -0.64094
   X23       -0.98416   0.00296  -0.00136  -0.03917  -0.03645  -1.02061
   Y23       -3.47523   0.00018  -0.00986  -0.00637  -0.01926  -3.49449
   Z23       -0.59952  -0.00063  -0.01994  -0.01317  -0.02778  -0.62730
   X24       -3.51233   0.00057  -0.01266  -0.03580  -0.04445  -3.55678
   Y24       -6.49459   0.00217  -0.00900  -0.03217  -0.04441  -6.53899
   Z24       -1.79238   0.00156   0.00048   0.04467   0.05121  -1.74117
   X25       -5.24578   0.00033  -0.01171  -0.03051  -0.03834  -5.28412
   Y25       -7.01342   0.00018  -0.00705  -0.04280  -0.05276  -7.06619
   Z25       -1.75518   0.00041   0.01879   0.07328   0.09778  -1.65740
   X26       -5.39449   0.00047   0.01375  -0.02868  -0.01138  -5.40588
   Y26        0.46137  -0.00052   0.00004  -0.00174  -0.00229   0.45908
   Z26        2.53651  -0.00109  -0.00176  -0.00965  -0.00987   2.52664
   X27       -4.72986  -0.00115   0.02292  -0.00378   0.02383  -4.70602
   Y27        0.67773  -0.00029  -0.00288  -0.00886  -0.01410   0.66363
   Z27       -0.48559   0.00013  -0.00053  -0.00553  -0.00437  -0.48996
   X28       -2.55537  -0.00177   0.01253  -0.02833  -0.01199  -2.56736
   Y28       -0.26972   0.00120  -0.01073  -0.02171  -0.03407  -0.30379
   Z28        1.45847  -0.00055   0.00534   0.01244   0.02078   1.47925
   X29        1.85292  -0.00026  -0.00323   0.01843   0.02041   1.87333
   Y29        3.51851   0.00067  -0.00169  -0.00031  -0.00550   3.51301
   Z29       -0.64775  -0.00044  -0.00303  -0.00316  -0.00363  -0.65138
   X30        5.49760   0.00081  -0.00333   0.03745   0.03848   5.53608
   Y30        1.11250   0.00064  -0.00144   0.03502   0.03019   1.14269
   Z30        0.61221   0.00011  -0.00101   0.01252   0.01671   0.62892
   X31        0.72155   0.00075  -0.00238   0.03082   0.03335   0.75491
   Y31        1.50959   0.00084  -0.00240  -0.01037  -0.01615   1.49345
   Z31       -0.74496  -0.00053  -0.00699   0.01534   0.01160  -0.73336
   X32        0.73534   0.00003  -0.00214   0.00541   0.00911   0.74445
   Y32        5.52605  -0.00058  -0.00107  -0.01464  -0.01950   5.50655
   Z32       -1.47660   0.00015  -0.00206  -0.01742  -0.01843  -1.49502
   X33        1.75265   0.00005  -0.00253  -0.00323   0.00029   1.75294
   Y33        7.01928  -0.00003  -0.00105  -0.00712  -0.01206   7.00721
   Z33       -1.36372  -0.00002   0.00221  -0.02835  -0.02554  -1.38926
   X34        6.47505   0.00015  -0.00432   0.04802   0.04742   6.52247
   Y34        0.82858  -0.00005  -0.00261   0.06001   0.05473   0.88331
   Z34        2.22245  -0.00057  -0.00046   0.01180   0.01704   2.23949
   X35        6.73259  -0.00055  -0.00199   0.03406   0.03692   6.76951
   Y35        0.87992  -0.00010   0.00135   0.03320   0.03017   0.91009
   Z35       -0.82578   0.00040  -0.00047   0.00928   0.01458  -0.81119
         Item               Value     Threshold  Converged?
 Maximum Force            0.034830     0.000450     NO 
 RMS     Force            0.005518     0.000300     NO 
 Maximum Displacement     0.135667     0.001800     NO 
 RMS     Displacement     0.034764     0.001200     NO 
 Predicted change in Energy=-1.176575D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 03:23:51 2021, MaxMem=   805306368 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.165438   -1.662432   -0.238969
      2          6           0       -2.787010   -1.619048    0.391707
      3          1           0       -4.856654   -1.105642    0.384098
      4          1           0       -4.539818   -2.678346   -0.285824
      5          1           0       -4.166375   -1.235415   -1.235082
      6          1           0       -2.814912   -2.068415    1.380619
      7          6           0        3.275539    3.012039   -0.306496
      8          6           0        2.360562    1.958878    0.299283
      9          1           0        3.471465    2.819269   -1.355178
     10          1           0        4.214744    3.012291    0.232888
     11          1           0        2.857457    4.009711   -0.201907
     12          1           0        2.144757    2.250502    1.325249
     13         29           0        1.462163   -0.857295    0.069273
     14         17           0        2.534311   -2.729191    0.620146
     15          8           0        0.674303   -0.318549    2.309062
     16          8           0        1.864842   -0.912046   -2.116274
     17          1           0        2.291756   -1.701988   -2.433002
     18          1           0        1.060641   -0.808488   -2.605446
     19          1           0       -0.049060   -0.814501    2.666750
     20          1           0        0.376125    0.603863    2.237591
     21          7           0       -2.352524   -0.204182    0.579935
     22          6           0       -1.645315   -2.320408   -0.339172
     23          8           0       -0.540084   -1.849206   -0.331952
     24          8           0       -1.882168   -3.460285   -0.921387
     25          1           0       -2.796233   -3.739265   -0.877061
     26          1           0       -2.860668    0.242934    1.337041
     27          1           0       -2.490320    0.351177   -0.259274
     28          1           0       -1.358589   -0.160759    0.782785
     29          6           0        0.991323    1.859003   -0.344695
     30          7           0        2.929565    0.604687    0.332811
     31          8           0        0.399479    0.790299   -0.388075
     32          8           0        0.393945    2.913939   -0.791132
     33          1           0        0.927615    3.708056   -0.735165
     34          1           0        3.451544    0.467426    1.185089
     35          1           0        3.582270    0.481599   -0.429265
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516475   0.000000
     3  H    1.084439   2.132386   0.000000
     4  H    1.083714   2.157196   1.738557   0.000000
     5  H    1.083783   2.167087   1.764956   1.767088   0.000000
     6  H    2.147511   1.086580   2.467528   2.474742   3.059776
     7  C    8.787683   7.660872   9.141377   9.667508   8.618888
     8  C    7.482799   6.269577   7.841344   8.334353   7.426890
     9  H    8.924900   7.868848   9.369502   9.774863   8.648207
    10  H    9.607452   8.396373   9.963458  10.454414   9.510053
    11  H    9.027493   7.993454   9.274575   9.972804   8.826835
    12  H    7.587911   6.337763   7.821076   8.460062   7.650967
    13  Cu   5.693255   4.328938   6.331527   6.282205   5.790057
    14  Cl   6.838325   5.440685   7.570865   7.132087   7.111431
    15  O    5.632191   4.165122   5.909018   6.284038   6.069083
    16  O    6.360159   5.331936   7.174109   6.891301   6.103823
    17  H    6.819875   5.812032   7.706584   7.227312   6.584843
    18  H    5.800115   4.944123   6.636268   6.343671   5.420504
    19  H    5.109477   3.649587   5.329937   5.688455   5.688035
    20  H    5.647587   4.284162   5.808599   6.427053   6.006389
    21  N    2.466526   1.491996   2.668641   3.413983   2.765462
    22  C    2.606528   1.526288   3.508771   2.917038   2.887145
    23  O    3.631352   2.371777   4.438287   4.085030   3.787132
    24  O    2.985178   2.435797   4.012007   2.842266   3.204069
    25  H    2.568096   2.470866   3.573769   2.124900   2.876584
    26  H    2.795828   2.089512   2.590506   3.739935   3.241328
    27  H    2.619361   2.096089   2.852329   3.657753   2.505720
    28  H    3.343262   2.078445   3.645300   4.195281   3.620820
    29  C    6.245307   5.187960   6.596900   7.154336   6.080301
    30  N    7.470330   6.134141   7.972017   8.182463   7.496441
    31  O    5.184264   4.070225   5.640725   6.036440   5.066357
    32  O    6.483520   5.662646   6.716173   7.474691   6.181484
    33  H    7.418055   6.591382   7.608035   8.419077   7.115936
    34  H    8.036333   6.625888   8.493662   8.713285   8.172490
    35  H    8.041148   6.756807   8.625331   8.716315   7.977405
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.108697   0.000000
     8  C    6.646345   1.520953   0.000000
     9  H    8.419773   1.084104   2.170626   0.000000
    10  H    8.749110   1.083070   2.133560   1.763994   0.000000
    11  H    8.463083   1.086776   2.168874   1.767538   1.739576
    12  H    6.576810   2.126311   1.088220   3.044394   2.461386
    13  Cu   4.634632   4.289671   2.964938   4.425322   4.751544
    14  Cl   5.443265   5.862577   4.702248   5.963688   5.994868
    15  O    4.012314   4.969948   3.474097   5.576439   5.285803
    16  O    5.955296   4.545746   3.784555   4.133185   5.142083
    17  H    6.384045   5.264210   4.568595   4.795330   5.747111
    18  H    5.700530   4.978692   4.217293   4.531651   5.709891
    19  H    3.297935   5.876696   4.370675   6.463302   6.224792
    20  H    4.249493   4.547339   3.087247   5.234228   4.955235
    21  N    2.080927   6.542548   5.193339   6.841401   7.320871
    22  C    2.095027   7.256092   5.896352   7.323250   7.943880
    23  O    2.855835   6.179914   4.828428   6.239726   6.823606
    24  O    2.847200   8.298856   6.989858   8.263314   8.966545
    25  H    2.808774   9.097916   7.774649   9.084438   9.796392
    26  H    2.312212   6.929804   5.593089   7.347206   7.677887
    27  H    2.940923   6.350398   5.140792   6.544873   7.230604
    28  H    2.473344   5.720868   4.307984   6.064724   6.436823
    29  C    5.734871   2.559022   1.516409   2.845046   3.471904
    30  N    6.422024   2.514708   1.469259   2.836783   2.730976
    31  O    4.651111   3.635176   2.384089   3.806455   4.458597
    32  O    6.311665   2.923711   2.443099   3.130214   3.956868
    33  H    7.200740   2.486151   2.486573   2.765055   3.496632
    34  H    6.762928   2.954802   2.049225   3.461866   2.822321
    35  H    7.120547   2.551918   2.050782   2.516803   2.691259
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.436179   0.000000
    13  Cu   5.070319   3.420791   0.000000
    14  Cl   6.796543   5.044429   2.226423   0.000000
    15  O    5.459392   3.119318   2.434672   3.481847   0.000000
    16  O    5.373433   4.682322   2.223007   3.352342   4.620954
    17  H    6.158028   5.456027   2.768232   3.230433   5.197810
    18  H    5.676318   5.097361   2.705129   4.033020   4.953956
    19  H    6.320605   4.000837   3.005414   3.811618   0.947187
    20  H    4.869083   2.582992   2.831265   4.287557   0.972040
    21  N    6.746264   5.177500   3.903738   5.500768   3.487785
    22  C    7.769440   6.166698   3.458894   4.307746   4.049841
    23  O    6.774003   5.173229   2.270213   3.336581   3.285210
    24  O    8.875952   7.340067   4.352185   4.734566   5.180912
    25  H    9.615960   8.070989   5.228312   5.628196   5.822139
    26  H    7.018114   5.393027   4.637306   6.201070   3.708923
    27  H    6.479729   5.253769   4.146139   5.958940   4.130342
    28  H    6.011447   4.287410   2.991807   4.666687   2.546973
    29  C    2.851033   2.066977   2.787711   4.935915   3.447413
    30  N    3.447508   2.075949   2.088088   3.369500   3.137537
    31  O    4.054741   2.848449   2.013214   4.238022   2.929099
    32  O    2.759854   2.825697   4.012928   6.198209   4.487626
    33  H    2.024759   2.802001   4.666400   6.771742   5.054209
    34  H    3.850257   2.215106   2.637720   3.373254   3.097441
    35  H    3.608964   2.876418   2.556566   3.536757   4.073689
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.952145   0.000000
    18  H    0.946970   1.530922   0.000000
    19  H    5.152655   5.681067   5.387719   0.000000
    20  H    4.844626   5.549868   5.091002   1.541659   0.000000
    21  N    5.055372   5.735028   4.707604   3.167528   3.293371
    22  C    4.178849   4.501899   3.839804   3.721741   4.390591
    23  O    3.137793   3.529221   2.968870   3.209974   3.668725
    24  O    4.686294   4.774748   4.304440   4.820289   5.621061
    25  H    5.590567   5.697287   5.143175   5.353485   6.215117
    26  H    5.965719   6.674085   5.659095   3.285031   3.379066
    27  H    4.900165   5.639932   4.411198   3.984993   3.809816
    28  H    4.399942   5.103106   4.213352   2.385701   2.389632
    29  C    3.402975   4.328141   3.497328   4.159185   2.936333
    30  N    3.071177   3.657495   3.758097   4.041481   3.185631
    31  O    2.834068   3.738172   2.812470   3.479730   2.632381
    32  O    4.307865   5.253971   4.194363   5.104357   3.809191
    33  H    4.912352   5.831990   4.890278   5.742859   4.333294
    34  H    3.914021   4.375163   4.659670   4.011594   3.253395
    35  H    2.781691   3.232405   3.571932   4.944870   4.172102
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.413154   0.000000
    23  O    2.612007   1.201507   0.000000
    24  O    3.616270   1.301689   2.178117   0.000000
    25  H    3.849224   1.904493   2.993271   0.956719   0.000000
    26  H    1.015546   3.295071   3.542273   4.446548   4.556788
    27  H    1.015718   2.803173   2.941154   3.916054   4.148127
    28  H    1.015352   2.450527   2.182531   3.750361   4.198525
    29  C    4.036457   4.941595   4.012005   6.073248   6.780089
    30  N    5.349374   5.471496   4.301392   6.422599   7.288242
    31  O    3.082136   3.722912   2.802306   4.853638   5.564948
    32  O    4.375568   5.635711   4.875532   6.769666   7.379007
    33  H    5.272040   6.566518   5.761934   7.701601   8.327651
    34  H    5.874051   6.006111   4.858117   6.950729   7.809190
    35  H    6.058924   5.931864   4.736658   6.755791   7.661692
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.642284   0.000000
    28  H    1.651183   1.621352   0.000000
    29  C    4.503082   3.795086   3.297384   0.000000
    30  N    5.887796   5.458021   4.379116   2.406056   0.000000
    31  O    3.728833   2.925809   2.316513   1.222411   2.637321
    32  O    4.717615   3.894818   3.873289   1.291921   3.609053
    33  H    5.536442   4.814290   4.743273   1.890906   3.844383
    34  H    6.318030   6.116000   4.867633   3.213940   1.008801
    35  H    6.684927   6.076369   5.127747   2.935541   1.010908
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161558   0.000000
    33  H    2.985415   0.958414   0.000000
    34  H    3.448795   4.386319   4.534234   0.000000
    35  H    3.197992   4.026493   4.189367   1.619700   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.33D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.507733   -1.722541   -0.122037
      2          6           0        3.349278   -0.938140    0.463106
      3          1           0        4.753737   -2.540538    0.546072
      4          1           0        5.395937   -1.106234   -0.197521
      5          1           0        4.268726   -2.125384   -1.099370
      6          1           0        3.624755   -0.533824    1.433310
      7          6           0       -4.269296   -1.309312   -0.250001
      8          6           0       -2.919147   -0.936712    0.342929
      9          1           0       -4.315217   -1.094690   -1.311655
     10          1           0       -5.042345   -0.745067    0.257015
     11          1           0       -4.497175   -2.359952   -0.090921
     12          1           0       -2.913337   -1.244878    1.386587
     13         29           0       -0.570926    0.846029    0.029005
     14         17           0       -0.382690    3.020832    0.466908
     15          8           0       -0.242413    0.072705    2.314103
     16          8           0       -0.860394    1.005761   -2.169280
     17          1           0       -0.757600    1.880065   -2.532057
     18          1           0       -0.257678    0.436152   -2.626480
     19          1           0        0.633036    0.085035    2.675488
     20          1           0       -0.524860   -0.857089    2.290272
     21          7           0        2.183041   -1.839612    0.693960
     22          6           0        2.816826    0.249771   -0.333711
     23          8           0        1.640636    0.494879   -0.344563
     24          8           0        3.665425    1.017990   -0.953479
     25          1           0        4.574651    0.727197   -0.889776
     26          1           0        2.340967   -2.456195    1.485299
     27          1           0        1.982247   -2.417481   -0.116861
     28          1           0        1.341885   -1.297208    0.864824
     29          6           0       -1.735873   -1.670277   -0.258104
     30          7           0       -2.611852    0.499476    0.302197
     31          8           0       -0.639092   -1.134654   -0.324940
     32          8           0       -1.846977   -2.899167   -0.640916
     33          1           0       -2.739091   -3.242331   -0.570714
     34          1           0       -2.965353    0.954717    1.130130
     35          1           0       -3.073620    0.932795   -0.485799
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4973052      0.2785524      0.2162941
 Leave Link  202 at Tue Mar  9 03:23:51 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1963.5882988288 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2622
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.98%
 GePol: Cavity surface area                          =    346.959 Ang**2
 GePol: Cavity volume                                =    366.112 Ang**3
 Leave Link  301 at Tue Mar  9 03:23:52 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.14D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 03:23:55 2021, MaxMem=   805306368 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 03:23:56 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.004191   -0.000036   -0.000477 Ang=   0.48 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.76590345233    
 Leave Link  401 at Tue Mar  9 03:24:20 2021, MaxMem=   805306368 cpu:        46.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20624652.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.22D-15 for   2593.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.12D-15 for   1864   1141.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.22D-15 for   2604.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.78D-10 for   1569   1483.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for    603.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.95D-15 for   1945    967.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for     21.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.44D-16 for   2622   1348.
 E= -2901.17610061600    
 DIIS: error= 1.24D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17610061600     IErMin= 1 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 1.02D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.425 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 GapD=    0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.36D-04 MaxDP=2.72D-02              OVMax= 8.72D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.35D-04    CP:  1.00D+00
 E= -2901.17886534853     Delta-E=       -0.002764732530 Rises=F Damp=F
 DIIS: error= 4.42D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17886534853     IErMin= 2 ErrMin= 4.42D-04
 ErrMax= 4.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-04 BMatP= 1.02D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03
 Coeff-Com: -0.291D-03 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.290D-03 0.100D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.67D-05 MaxDP=7.62D-03 DE=-2.76D-03 OVMax= 4.01D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.04D-05    CP:  1.00D+00  1.07D+00
 E= -2901.17891032420     Delta-E=       -0.000044975678 Rises=F Damp=F
 DIIS: error= 4.23D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17891032420     IErMin= 3 ErrMin= 4.23D-04
 ErrMax= 4.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-04 BMatP= 6.95D-04
 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01
 Coeff-Com: -0.644D-01 0.556D+00 0.508D+00
 Coeff-En:   0.000D+00 0.391D+00 0.609D+00
 Coeff:     -0.211D-01 0.445D+00 0.576D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.61D-05 MaxDP=4.11D-03 DE=-4.50D-05 OVMax= 2.69D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.47D-05    CP:  1.00D+00  1.08D+00  6.39D-01
 E= -2901.17903013848     Delta-E=       -0.000119814275 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17903013848     IErMin= 4 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-05 BMatP= 6.95D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com: -0.177D-01 0.690D-01 0.262D+00 0.687D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.177D-01 0.689D-01 0.262D+00 0.687D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.57D-03 DE=-1.20D-04 OVMax= 1.05D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.22D-06    CP:  1.00D+00  1.08D+00  7.59D-01  8.92D-01
 E= -2901.17904374830     Delta-E=       -0.000013609819 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17904374830     IErMin= 5 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-06 BMatP= 7.65D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.118D-02-0.585D-01 0.581D-01 0.389D+00 0.610D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.117D-02-0.584D-01 0.581D-01 0.389D+00 0.611D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.85D-06 MaxDP=3.00D-04 DE=-1.36D-05 OVMax= 7.15D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.18D-06    CP:  1.00D+00  1.08D+00  7.79D-01  9.45D-01  1.03D+00
 E= -2901.17904673590     Delta-E=       -0.000002987598 Rises=F Damp=F
 DIIS: error= 1.09D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17904673590     IErMin= 6 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 7.42D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com:  0.173D-02-0.177D-01-0.138D-01 0.762D-02 0.142D+00 0.880D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.173D-02-0.176D-01-0.138D-01 0.761D-02 0.142D+00 0.880D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.63D-06 MaxDP=3.04D-04 DE=-2.99D-06 OVMax= 8.56D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  1.00D+00  1.08D+00  7.83D-01  9.82D-01  1.23D+00
                    CP:  1.35D+00
 E= -2901.17904928439     Delta-E=       -0.000002548496 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.17904928439     IErMin= 7 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.72D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.605D-03 0.108D-01-0.288D-01-0.134D+00-0.140D+00 0.485D+00
 Coeff-Com:  0.806D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.605D-03 0.108D-01-0.287D-01-0.133D+00-0.140D+00 0.484D+00
 Coeff:      0.806D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.72D-06 MaxDP=3.51D-04 DE=-2.55D-06 OVMax= 9.86D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.71D-07    CP:  1.00D+00  1.08D+00  7.88D-01  9.99D-01  1.49D+00
                    CP:  1.73D+00  1.87D+00
 E= -2901.17905204153     Delta-E=       -0.000002757142 Rises=F Damp=F
 DIIS: error= 9.76D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17905204153     IErMin= 8 ErrMin= 9.76D-05
 ErrMax= 9.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.478D-02 0.562D-01 0.274D-01-0.703D-01-0.414D+00-0.199D+01
 Coeff-Com:  0.163D+00 0.323D+01
 Coeff:     -0.478D-02 0.562D-01 0.274D-01-0.703D-01-0.414D+00-0.199D+01
 Coeff:      0.163D+00 0.323D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=1.77D-03 DE=-2.76D-06 OVMax= 4.97D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.74D-06    CP:  1.00D+00  1.08D+00  7.97D-01  1.08D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17906322335     Delta-E=       -0.000011181820 Rises=F Damp=F
 DIIS: error= 6.55D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17906322335     IErMin= 9 ErrMin= 6.55D-05
 ErrMax= 6.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 1.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-02-0.626D-02 0.295D-01 0.131D+00 0.135D+00-0.668D+00
 Coeff-Com: -0.684D+00 0.554D-01 0.201D+01
 Coeff:     -0.106D-02-0.626D-02 0.295D-01 0.131D+00 0.135D+00-0.668D+00
 Coeff:     -0.684D+00 0.554D-01 0.201D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.67D-05 MaxDP=2.21D-03 DE=-1.12D-05 OVMax= 6.29D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.45D-06    CP:  1.00D+00  1.08D+00  8.06D-01  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2901.17907105561     Delta-E=       -0.000007832255 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17907105561     IErMin=10 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 5.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-02-0.251D-01 0.284D-02 0.904D-01 0.226D+00 0.472D+00
 Coeff-Com: -0.429D+00-0.122D+01 0.987D+00 0.898D+00
 Coeff:      0.133D-02-0.251D-01 0.284D-02 0.904D-01 0.226D+00 0.472D+00
 Coeff:     -0.429D+00-0.122D+01 0.987D+00 0.898D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.00D-06 MaxDP=9.12D-04 DE=-7.83D-06 OVMax= 2.64D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.49D-06    CP:  1.00D+00  1.08D+00  8.10D-01  1.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
 E= -2901.17907230688     Delta-E=       -0.000001251266 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17907230688     IErMin=11 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 2.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.534D-03-0.631D-02-0.324D-02 0.648D-02 0.480D-01 0.198D+00
 Coeff-Com:  0.234D-01-0.339D+00-0.607D-01 0.223D+00 0.910D+00
 Coeff:      0.534D-03-0.631D-02-0.324D-02 0.648D-02 0.480D-01 0.198D+00
 Coeff:      0.234D-01-0.339D+00-0.607D-01 0.223D+00 0.910D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=1.80D-04 DE=-1.25D-06 OVMax= 5.39D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.36D-07    CP:  1.00D+00  1.08D+00  8.10D-01  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.23D+00
 E= -2901.17907245580     Delta-E=       -0.000000148923 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17907245580     IErMin=12 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 6.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-03 0.744D-02-0.176D-02-0.323D-01-0.615D-01-0.155D+00
 Coeff-Com:  0.224D+00 0.316D+00-0.386D+00-0.257D+00 0.426D+00 0.921D+00
 Coeff:     -0.345D-03 0.744D-02-0.176D-02-0.323D-01-0.615D-01-0.155D+00
 Coeff:      0.224D+00 0.316D+00-0.386D+00-0.257D+00 0.426D+00 0.921D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.54D-07 MaxDP=1.03D-04 DE=-1.49D-07 OVMax= 3.17D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.59D-07    CP:  1.00D+00  1.08D+00  8.09D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.37D+00  1.57D+00
 E= -2901.17907254860     Delta-E=       -0.000000092802 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.17907254860     IErMin=13 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 4.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.988D-04 0.109D-02 0.633D-03-0.776D-03-0.635D-02-0.457D-01
 Coeff-Com: -0.393D-02 0.517D-01 0.261D-01-0.178D-01-0.206D+00 0.315D-02
 Coeff-Com:  0.120D+01
 Coeff:     -0.988D-04 0.109D-02 0.633D-03-0.776D-03-0.635D-02-0.457D-01
 Coeff:     -0.393D-02 0.517D-01 0.261D-01-0.178D-01-0.206D+00 0.315D-02
 Coeff:      0.120D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.77D-07 MaxDP=5.55D-05 DE=-9.28D-08 OVMax= 2.17D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.39D-07    CP:  1.00D+00  1.08D+00  8.09D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.44D+00  1.93D+00  1.65D+00
 E= -2901.17907261502     Delta-E=       -0.000000066423 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.17907261502     IErMin=14 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 2.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-03-0.539D-02 0.104D-02 0.244D-01 0.395D-01 0.143D+00
 Coeff-Com: -0.232D+00-0.199D+00 0.316D+00 0.203D+00-0.468D+00-0.962D+00
 Coeff-Com:  0.971D-01 0.204D+01
 Coeff:      0.245D-03-0.539D-02 0.104D-02 0.244D-01 0.395D-01 0.143D+00
 Coeff:     -0.232D+00-0.199D+00 0.316D+00 0.203D+00-0.468D+00-0.962D+00
 Coeff:      0.971D-01 0.204D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.40D-04 DE=-6.64D-08 OVMax= 5.00D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.00D+00  1.08D+00  8.09D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.54D+00  2.95D+00  3.00D+00  2.96D+00
 E= -2901.17907274112     Delta-E=       -0.000000126100 Rises=F Damp=F
 DIIS: error= 8.68D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.17907274112     IErMin=15 ErrMin= 8.68D-06
 ErrMax= 8.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.631D-04-0.107D-02-0.200D-03 0.386D-02 0.539D-02 0.624D-01
 Coeff-Com: -0.603D-01-0.369D-01 0.565D-01 0.466D-02-0.352D-01-0.361D+00
 Coeff-Com: -0.122D+01 0.870D+00 0.171D+01
 Coeff:      0.631D-04-0.107D-02-0.200D-03 0.386D-02 0.539D-02 0.624D-01
 Coeff:     -0.603D-01-0.369D-01 0.565D-01 0.466D-02-0.352D-01-0.361D+00
 Coeff:     -0.122D+01 0.870D+00 0.171D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=2.20D-04 DE=-1.26D-07 OVMax= 7.61D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.00D+00  1.08D+00  8.08D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
 E= -2901.17907285757     Delta-E=       -0.000000116443 Rises=F Damp=F
 DIIS: error= 3.91D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.17907285757     IErMin=16 ErrMin= 3.91D-06
 ErrMax= 3.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 1.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.776D-04 0.153D-02-0.253D-03-0.677D-02-0.106D-01-0.356D-01
 Coeff-Com:  0.657D-01 0.451D-01-0.783D-01-0.705D-01 0.173D+00 0.336D+00
 Coeff-Com: -0.347D+00-0.758D+00 0.474D+00 0.121D+01
 Coeff:     -0.776D-04 0.153D-02-0.253D-03-0.677D-02-0.106D-01-0.356D-01
 Coeff:      0.657D-01 0.451D-01-0.783D-01-0.705D-01 0.173D+00 0.336D+00
 Coeff:     -0.347D+00-0.758D+00 0.474D+00 0.121D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.72D-07 MaxDP=1.22D-04 DE=-1.16D-07 OVMax= 4.19D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  1.00D+00  1.09D+00  8.08D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00
 E= -2901.17907288408     Delta-E=       -0.000000026515 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.17907288408     IErMin=17 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 3.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-04 0.601D-03-0.178D-03-0.268D-02-0.649D-02-0.134D-01
 Coeff-Com:  0.159D-01 0.294D-01-0.416D-01-0.168D-01 0.839D-01 0.241D+00
 Coeff-Com:  0.164D+00-0.497D+00-0.287D+00 0.377D+00 0.954D+00
 Coeff:     -0.261D-04 0.601D-03-0.178D-03-0.268D-02-0.649D-02-0.134D-01
 Coeff:      0.159D-01 0.294D-01-0.416D-01-0.168D-01 0.839D-01 0.241D+00
 Coeff:      0.164D+00-0.497D+00-0.287D+00 0.377D+00 0.954D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=3.35D-05 DE=-2.65D-08 OVMax= 1.21D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.64D-08    CP:  1.00D+00  1.09D+00  8.08D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.57D+00
 E= -2901.17907288726     Delta-E=       -0.000000003182 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.17907288726     IErMin=17 ErrMin= 1.39D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-10 BMatP= 1.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.993D-05-0.197D-03 0.888D-05 0.112D-02 0.820D-04 0.820D-02
 Coeff-Com: -0.196D-01 0.185D-02 0.109D-01 0.114D-01-0.333D-01-0.373D-01
 Coeff-Com:  0.128D+00 0.107D+00-0.175D+00-0.276D+00 0.117D+00 0.116D+01
 Coeff:      0.993D-05-0.197D-03 0.888D-05 0.112D-02 0.820D-04 0.820D-02
 Coeff:     -0.196D-01 0.185D-02 0.109D-01 0.114D-01-0.333D-01-0.373D-01
 Coeff:      0.128D+00 0.107D+00-0.175D+00-0.276D+00 0.117D+00 0.116D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.28D-05 DE=-3.18D-09 OVMax= 4.80D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.18D-08    CP:  1.00D+00  1.09D+00  8.08D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.85D+00  1.43D+00
 E= -2901.17907288822     Delta-E=       -0.000000000956 Rises=F Damp=F
 DIIS: error= 1.28D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.17907288822     IErMin=19 ErrMin= 1.28D-06
 ErrMax= 1.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 4.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-05-0.165D-03 0.900D-04 0.927D-03 0.217D-02 0.263D-02
 Coeff-Com: -0.536D-02-0.887D-02 0.164D-01 0.514D-02-0.389D-01-0.885D-01
 Coeff-Com: -0.114D-01 0.178D+00 0.493D-01-0.170D+00-0.267D+00 0.259D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.462D-05-0.165D-03 0.900D-04 0.927D-03 0.217D-02 0.263D-02
 Coeff:     -0.536D-02-0.887D-02 0.164D-01 0.514D-02-0.389D-01-0.885D-01
 Coeff:     -0.114D-01 0.178D+00 0.493D-01-0.170D+00-0.267D+00 0.259D+00
 Coeff:      0.108D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.91D-08 MaxDP=6.14D-06 DE=-9.56D-10 OVMax= 2.02D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.70D-08    CP:  1.00D+00  1.09D+00  8.08D-01  1.24D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  1.91D+00  1.63D+00  1.69D+00
 E= -2901.17907288868     Delta-E=       -0.000000000460 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17907288868     IErMin=20 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 2.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-05 0.513D-04-0.319D-05-0.465D-03 0.450D-03-0.433D-02
 Coeff-Com:  0.100D-01-0.307D-02-0.414D-02-0.269D-02 0.151D-01 0.124D-01
 Coeff-Com: -0.529D-01-0.396D-01 0.633D-01 0.116D+00-0.192D-01-0.524D+00
 Coeff-Com: -0.111D+00 0.154D+01
 Coeff:     -0.183D-05 0.513D-04-0.319D-05-0.465D-03 0.450D-03-0.433D-02
 Coeff:      0.100D-01-0.307D-02-0.414D-02-0.269D-02 0.151D-01 0.124D-01
 Coeff:     -0.529D-01-0.396D-01 0.633D-01 0.116D+00-0.192D-01-0.524D+00
 Coeff:     -0.111D+00 0.154D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.48D-08 MaxDP=5.62D-06 DE=-4.60D-10 OVMax= 2.05D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.17907288912     Delta-E=       -0.000000000439 Rises=F Damp=F
 DIIS: error= 8.91D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17907288912     IErMin=20 ErrMin= 8.91D-07
 ErrMax= 8.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-11 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-04-0.559D-04-0.507D-03-0.100D-02-0.135D-02 0.393D-02
 Coeff-Com:  0.328D-02-0.112D-01-0.939D-04 0.352D-01 0.700D-01-0.150D-02
 Coeff-Com: -0.149D+00-0.356D-01 0.165D+00 0.241D+00-0.390D+00-0.100D+01
 Coeff-Com:  0.587D+00 0.149D+01
 Coeff:      0.557D-04-0.559D-04-0.507D-03-0.100D-02-0.135D-02 0.393D-02
 Coeff:      0.328D-02-0.112D-01-0.939D-04 0.352D-01 0.700D-01-0.150D-02
 Coeff:     -0.149D+00-0.356D-01 0.165D+00 0.241D+00-0.390D+00-0.100D+01
 Coeff:      0.587D+00 0.149D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.37D-08 MaxDP=8.17D-06 DE=-4.39D-10 OVMax= 2.93D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.37D-08    CP:  1.00D+00
 E= -2901.17907288963     Delta-E=       -0.000000000510 Rises=F Damp=F
 DIIS: error= 5.71D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17907288963     IErMin=20 ErrMin= 5.71D-07
 ErrMax= 5.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 8.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-05 0.183D-03-0.647D-03 0.220D-02-0.580D-02 0.393D-02
 Coeff-Com:  0.905D-03-0.435D-03-0.750D-02-0.194D-02 0.316D-01 0.133D-01
 Coeff-Com: -0.336D-01-0.583D-01 0.827D-03 0.287D+00 0.771D-01-0.869D+00
 Coeff-Com:  0.558D-02 0.156D+01
 Coeff:     -0.574D-05 0.183D-03-0.647D-03 0.220D-02-0.580D-02 0.393D-02
 Coeff:      0.905D-03-0.435D-03-0.750D-02-0.194D-02 0.316D-01 0.133D-01
 Coeff:     -0.336D-01-0.583D-01 0.827D-03 0.287D+00 0.771D-01-0.869D+00
 Coeff:      0.558D-02 0.156D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.77D-08 MaxDP=6.74D-06 DE=-5.10D-10 OVMax= 2.40D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00  1.69D+00
 E= -2901.17907288979     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 3.07D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17907288979     IErMin=20 ErrMin= 3.07D-07
 ErrMax= 3.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 3.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03 0.136D-03 0.656D-03-0.203D-02-0.251D-03 0.503D-02
 Coeff-Com: -0.151D-02-0.192D-01-0.319D-01 0.722D-02 0.709D-01 0.143D-01
 Coeff-Com: -0.872D-01-0.130D+00 0.260D+00 0.566D+00-0.530D+00-0.818D+00
 Coeff-Com:  0.397D+00 0.130D+01
 Coeff:      0.106D-03 0.136D-03 0.656D-03-0.203D-02-0.251D-03 0.503D-02
 Coeff:     -0.151D-02-0.192D-01-0.319D-01 0.722D-02 0.709D-01 0.143D-01
 Coeff:     -0.872D-01-0.130D+00 0.260D+00 0.566D+00-0.530D+00-0.818D+00
 Coeff:      0.397D+00 0.130D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.48D-08 MaxDP=4.74D-06 DE=-1.61D-10 OVMax= 1.70D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  2.11D+00  1.97D+00
 E= -2901.17907288986     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17907288986     IErMin=20 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-12 BMatP= 1.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.340D-03-0.330D-03 0.884D-03-0.207D-02 0.232D-02 0.460D-03
 Coeff-Com: -0.440D-02-0.115D-01-0.113D-01 0.212D-01 0.186D-01-0.728D-02
 Coeff-Com: -0.416D-01-0.195D-01 0.151D+00 0.147D+00-0.251D+00-0.473D+00
 Coeff-Com:  0.369D+00 0.111D+01
 Coeff:      0.340D-03-0.330D-03 0.884D-03-0.207D-02 0.232D-02 0.460D-03
 Coeff:     -0.440D-02-0.115D-01-0.113D-01 0.212D-01 0.186D-01-0.728D-02
 Coeff:     -0.416D-01-0.195D-01 0.151D+00 0.147D+00-0.251D+00-0.473D+00
 Coeff:      0.369D+00 0.111D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=2.29D-06 DE=-6.82D-11 OVMax= 8.27D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.56D-09    CP:  1.00D+00  2.30D+00  2.56D+00  1.64D+00
 E= -2901.17907288996     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 3.12D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.17907288996     IErMin=20 ErrMin= 3.12D-08
 ErrMax= 3.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-13 BMatP= 4.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-03 0.782D-03 0.928D-04-0.157D-02-0.107D-04 0.554D-02
 Coeff-Com:  0.833D-02-0.626D-02-0.180D-01 0.211D-02 0.254D-01 0.239D-01
 Coeff-Com: -0.836D-01-0.124D+00 0.185D+00 0.178D+00-0.196D+00-0.291D+00
 Coeff-Com:  0.174D+00 0.112D+01
 Coeff:     -0.267D-03 0.782D-03 0.928D-04-0.157D-02-0.107D-04 0.554D-02
 Coeff:      0.833D-02-0.626D-02-0.180D-01 0.211D-02 0.254D-01 0.239D-01
 Coeff:     -0.836D-01-0.124D+00 0.185D+00 0.178D+00-0.196D+00-0.291D+00
 Coeff:      0.174D+00 0.112D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.26D-09 MaxDP=8.15D-07 DE=-1.06D-10 OVMax= 2.41D-06

 Error on total polarization charges =  0.01218
 SCF Done:  E(UBHandHLYP) =  -2901.17907289     A.U. after   25 cycles
            NFock= 25  Conv=0.73D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896878518087D+03 PE=-1.077978895420D+04 EE= 3.018143064390D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Mar  9 04:26:19 2021, MaxMem=   805306368 cpu:      7438.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 Leave Link  701 at Tue Mar  9 04:26:39 2021, MaxMem=   805306368 cpu:        37.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 04:26:39 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 04:31:29 2021, MaxMem=   805306368 cpu:       578.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.36636620D+00-7.59355133D+00 8.40841823D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000205155   -0.000128660   -0.000293054
      2        6           0.000647531    0.000536831   -0.000465451
      3        1           0.000240198   -0.000375003   -0.000640567
      4        1           0.000522816   -0.000164205   -0.000043484
      5        1           0.000151659   -0.000601703   -0.000333536
      6        1          -0.000093385    0.000480041   -0.000327854
      7        6           0.000008410    0.000301085    0.000025674
      8        6           0.000387283   -0.000117805   -0.000059749
      9        1           0.000045059   -0.000209682   -0.000154137
     10        1          -0.000053503   -0.000298393   -0.000247238
     11        1           0.000551056   -0.000621366   -0.000183871
     12        1          -0.000095034    0.000016278   -0.000239390
     13       29          -0.000243870   -0.001041157    0.001328721
     14       17           0.000397257    0.000425727    0.000283063
     15        8          -0.000985213    0.021282973   -0.015226378
     16        8           0.003877620    0.001521373    0.007449132
     17        1           0.000123851   -0.002314245   -0.001910450
     18        1          -0.005520836   -0.000258312   -0.007747366
     19        1          -0.002862654   -0.003422444    0.009199222
     20        1           0.003859372   -0.018526829    0.010742593
     21        7          -0.000989433   -0.000228733    0.000064378
     22        6          -0.001874496    0.000210496    0.000498470
     23        8           0.002355539    0.000268033   -0.000689903
     24        8           0.001224394    0.001284410    0.000815717
     25        1          -0.000637472   -0.000111695   -0.000036645
     26        1           0.000169353   -0.000402338   -0.001109500
     27        1          -0.001285236    0.000001010    0.000003756
     28        1          -0.001123864    0.001060608   -0.000810214
     29        6          -0.000479343    0.000115796   -0.000094241
     30        7           0.001490468    0.000952146    0.000586018
     31        8           0.000999383    0.001441909    0.000102883
     32        8           0.000036106   -0.000623768    0.000126642
     33        1          -0.000183528   -0.000278425   -0.000065411
     34        1          -0.000140389    0.000043537   -0.001167627
     35        1          -0.000724255   -0.000217492    0.000619798
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021282973 RMS     0.003747596
 Leave Link  716 at Tue Mar  9 04:31:30 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  17 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   15   17   16
 ITU=  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.61930.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.87154   0.00021   0.01250   0.00000   0.01250  -7.85904
    Y1       -3.14154  -0.00013  -0.00968   0.00000  -0.00968  -3.15122
    Z1       -0.45159  -0.00029   0.01711   0.00000   0.01711  -0.43447
    X2       -5.26668   0.00065   0.01868   0.00000   0.01868  -5.24800
    Y2       -3.05956   0.00054   0.00299   0.00000   0.00299  -3.05657
    Z2        0.74022  -0.00047   0.00396   0.00000   0.00396   0.74418
    X3       -9.17775   0.00024   0.01419   0.00000   0.01419  -9.16355
    Y3       -2.08936  -0.00038  -0.01617   0.00000  -0.01617  -2.10553
    Z3        0.72584  -0.00064   0.02554   0.00000   0.02554   0.75137
    X4       -8.57901   0.00052   0.02052   0.00000   0.02052  -8.55850
    Y4       -5.06134  -0.00016  -0.01299   0.00000  -0.01299  -5.07434
    Z4       -0.54013  -0.00004   0.02172   0.00000   0.02172  -0.51841
    X5       -7.87331   0.00015  -0.00316   0.00000  -0.00316  -7.87647
    Y5       -2.33460  -0.00060  -0.00792   0.00000  -0.00792  -2.34252
    Z5       -2.33397  -0.00033   0.01754   0.00000   0.01754  -2.31643
    X6       -5.31941  -0.00009   0.03031   0.00000   0.03031  -5.28910
    Y6       -3.90874   0.00048   0.00132   0.00000   0.00132  -3.90742
    Z6        2.60899  -0.00033   0.00373   0.00000   0.00373   2.61272
    X7        6.18987   0.00001  -0.00103   0.00000  -0.00103   6.18884
    Y7        5.69193   0.00030  -0.01772   0.00000  -0.01772   5.67421
    Z7       -0.57919   0.00003   0.00716   0.00000   0.00716  -0.57203
    X8        4.46082   0.00039  -0.01065   0.00000  -0.01065   4.45016
    Y8        3.70174  -0.00012  -0.01314   0.00000  -0.01314   3.68861
    Z8        0.56556  -0.00006   0.00135   0.00000   0.00135   0.56692
    X9        6.56012   0.00005  -0.00324   0.00000  -0.00324   6.55688
    Y9        5.32765  -0.00021  -0.01261   0.00000  -0.01261   5.31504
    Z9       -2.56091  -0.00015   0.00588   0.00000   0.00588  -2.55503
   X10        7.96471  -0.00005  -0.00041   0.00000  -0.00041   7.96430
   Y10        5.69240  -0.00030  -0.02787   0.00000  -0.02787   5.66454
   Z10        0.44009  -0.00025   0.00650   0.00000   0.00650   0.44660
   X11        5.39981   0.00055   0.00668   0.00000   0.00668   5.40649
   Y11        7.57726  -0.00062  -0.01491   0.00000  -0.01491   7.56234
   Z11       -0.38155  -0.00018   0.01319   0.00000   0.01319  -0.36836
   X12        4.05300  -0.00010  -0.00470   0.00000  -0.00470   4.04831
   Y12        4.25283   0.00002  -0.01720   0.00000  -0.01720   4.23563
   Z12        2.50436  -0.00024   0.00380   0.00000   0.00380   2.50816
   X13        2.76309  -0.00024  -0.03136   0.00000  -0.03136   2.73172
   Y13       -1.62005  -0.00104  -0.00185   0.00000  -0.00185  -1.62190
   Z13        0.13091   0.00133  -0.01686   0.00000  -0.01686   0.11404
   X14        4.78915   0.00040  -0.00426   0.00000  -0.00426   4.78490
   Y14       -5.15742   0.00043   0.01376   0.00000   0.01376  -5.14367
   Z14        1.17191   0.00028  -0.00154   0.00000  -0.00154   1.17036
   X15        1.27425  -0.00099  -0.01388   0.00000  -0.01388   1.26037
   Y15       -0.60197   0.02128   0.03344   0.00000   0.03344  -0.56853
   Z15        4.36349  -0.01523  -0.01244   0.00000  -0.01244   4.35106
   X16        3.52404   0.00388  -0.00758   0.00000  -0.00758   3.51646
   Y16       -1.72352   0.00152  -0.01136   0.00000  -0.01136  -1.73488
   Z16       -3.99918   0.00745  -0.02647   0.00000  -0.02647  -4.02565
   X17        4.33079   0.00012   0.04987   0.00000   0.04987   4.38066
   Y17       -3.21629  -0.00231   0.01009   0.00000   0.01009  -3.20620
   Z17       -4.59771  -0.00191  -0.00414   0.00000  -0.00414  -4.60185
   X18        2.00432  -0.00552  -0.00419   0.00000  -0.00419   2.00013
   Y18       -1.52782  -0.00026  -0.08402   0.00000  -0.08402  -1.61184
   Z18       -4.92358  -0.00775  -0.05355   0.00000  -0.05355  -4.97713
   X19       -0.09271  -0.00286  -0.02217   0.00000  -0.02217  -0.11487
   Y19       -1.53918  -0.00342   0.04216   0.00000   0.04216  -1.49702
   Z19        5.03943   0.00920   0.03861   0.00000   0.03861   5.07803
   X20        0.71077   0.00386  -0.03121   0.00000  -0.03121   0.67956
   Y20        1.14113  -0.01853   0.05646   0.00000   0.05646   1.19760
   Z20        4.22843   0.01074   0.03778   0.00000   0.03778   4.26622
   X21       -4.44563  -0.00099   0.00428   0.00000   0.00428  -4.44135
   Y21       -0.38585  -0.00023   0.00854   0.00000   0.00854  -0.37731
   Z21        1.09592   0.00006  -0.00027   0.00000  -0.00027   1.09565
   X22       -3.10920  -0.00187   0.02245   0.00000   0.02245  -3.08675
   Y22       -4.38494   0.00021   0.01365   0.00000   0.01365  -4.37129
   Z22       -0.64094   0.00050  -0.00185   0.00000  -0.00185  -0.64279
   X23       -1.02061   0.00236   0.02258   0.00000   0.02258  -0.99804
   Y23       -3.49449   0.00027   0.01193   0.00000   0.01193  -3.48257
   Z23       -0.62730  -0.00069   0.01720   0.00000   0.01720  -0.61010
   X24       -3.55678   0.00122   0.02753   0.00000   0.02753  -3.52925
   Y24       -6.53899   0.00128   0.02750   0.00000   0.02750  -6.51149
   Z24       -1.74117   0.00082  -0.03171   0.00000  -0.03171  -1.77288
   X25       -5.28412  -0.00064   0.02374   0.00000   0.02374  -5.26037
   Y25       -7.06619  -0.00011   0.03268   0.00000   0.03268  -7.03351
   Z25       -1.65740  -0.00004  -0.06055   0.00000  -0.06055  -1.71796
   X26       -5.40588   0.00017   0.00705   0.00000   0.00705  -5.39883
   Y26        0.45908  -0.00040   0.00142   0.00000   0.00142   0.46050
   Z26        2.52664  -0.00111   0.00611   0.00000   0.00611   2.53275
   X27       -4.70602  -0.00129  -0.01476   0.00000  -0.01476  -4.72078
   Y27        0.66363   0.00000   0.00873   0.00000   0.00873   0.67236
   Z27       -0.48996   0.00000   0.00270   0.00000   0.00270  -0.48725
   X28       -2.56736  -0.00112   0.00743   0.00000   0.00743  -2.55993
   Y28       -0.30379   0.00106   0.02110   0.00000   0.02110  -0.28269
   Z28        1.47925  -0.00081  -0.01287   0.00000  -0.01287   1.46638
   X29        1.87333  -0.00048  -0.01264   0.00000  -0.01264   1.86069
   Y29        3.51301   0.00012   0.00341   0.00000   0.00341   3.51641
   Z29       -0.65138  -0.00009   0.00225   0.00000   0.00225  -0.64913
   X30        5.53608   0.00149  -0.02383   0.00000  -0.02383   5.51225
   Y30        1.14269   0.00095  -0.01870   0.00000  -0.01870   1.12399
   Z30        0.62892   0.00059  -0.01035   0.00000  -0.01035   0.61857
   X31        0.75491   0.00100  -0.02066   0.00000  -0.02066   0.73425
   Y31        1.49345   0.00144   0.01000   0.00000   0.01000   1.50345
   Z31       -0.73336   0.00010  -0.00719   0.00000  -0.00719  -0.74054
   X32        0.74445   0.00004  -0.00564   0.00000  -0.00564   0.73880
   Y32        5.50655  -0.00062   0.01208   0.00000   0.01208   5.51862
   Z32       -1.49502   0.00013   0.01141   0.00000   0.01141  -1.48361
   X33        1.75294  -0.00018  -0.00018   0.00000  -0.00018   1.75276
   Y33        7.00721  -0.00028   0.00747   0.00000   0.00747   7.01468
   Z33       -1.38926  -0.00007   0.01582   0.00000   0.01582  -1.37344
   X34        6.52247  -0.00014  -0.02937   0.00000  -0.02937   6.49311
   Y34        0.88331   0.00004  -0.03390   0.00000  -0.03390   0.84941
   Z34        2.23949  -0.00117  -0.01055   0.00000  -0.01055   2.22894
   X35        6.76951  -0.00072  -0.02286   0.00000  -0.02286   6.74665
   Y35        0.91009  -0.00022  -0.01868   0.00000  -0.01868   0.89141
   Z35       -0.81119   0.00062  -0.00903   0.00000  -0.00903  -0.82023
         Item               Value     Threshold  Converged?
 Maximum Force            0.021283     0.000450     NO 
 RMS     Force            0.003748     0.000300     NO 
 Maximum Displacement     0.084019     0.001800     NO 
 RMS     Displacement     0.021529     0.001200     NO 
 Predicted change in Energy=-1.040612D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 04:31:30 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.158825   -1.667555   -0.229913
      2          6           0       -2.777122   -1.617466    0.393801
      3          1           0       -4.849144   -1.114198    0.397610
      4          1           0       -4.528961   -2.685223   -0.274333
      5          1           0       -4.168049   -1.239607   -1.225801
      6          1           0       -2.798873   -2.067717    1.382594
      7          6           0        3.274992    3.002662   -0.302708
      8          6           0        2.354924    1.951927    0.299999
      9          1           0        3.469750    2.812597   -1.352064
     10          1           0        4.214528    2.997544    0.236329
     11          1           0        2.860993    4.001820   -0.194926
     12          1           0        2.142272    2.241401    1.327262
     13         29           0        1.445566   -0.858272    0.060348
     14         17           0        2.532058   -2.721911    0.619330
     15          8           0        0.666958   -0.300851    2.302481
     16          8           0        1.860829   -0.918060   -2.130280
     17          1           0        2.318143   -1.696648   -2.435193
     18          1           0        1.058422   -0.852949   -2.633785
     19          1           0       -0.060789   -0.792190    2.687180
     20          1           0        0.359607    0.633740    2.257586
     21          7           0       -2.350261   -0.199664    0.579791
     22          6           0       -1.633437   -2.313187   -0.340149
     23          8           0       -0.528137   -1.842894   -0.322848
     24          8           0       -1.867600   -3.445732   -0.938169
     25          1           0       -2.783670   -3.721974   -0.909104
     26          1           0       -2.856937    0.243686    1.340276
     27          1           0       -2.498131    0.355797   -0.257843
     28          1           0       -1.354659   -0.149595    0.775976
     29          6           0        0.984636    1.860806   -0.343504
     30          7           0        2.916955    0.594792    0.327335
     31          8           0        0.388549    0.795590   -0.391878
     32          8           0        0.390958    2.920330   -0.785094
     33          1           0        0.927521    3.712010   -0.726794
     34          1           0        3.436003    0.449490    1.179504
     35          1           0        3.570171    0.471711   -0.434045
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516783   0.000000
     3  H    1.084680   2.132268   0.000000
     4  H    1.083799   2.157648   1.738431   0.000000
     5  H    1.083982   2.168079   1.764960   1.767867   0.000000
     6  H    2.147040   1.086698   2.466375   2.473848   3.060088
     7  C    8.779400   7.645835   9.134581   9.656838   8.616717
     8  C    7.470635   6.251981   7.830022   8.319909   7.420454
     9  H    8.917743   7.854738   9.364031   9.765598   8.647097
    10  H    9.596539   8.378919   9.954023  10.440460   9.505729
    11  H    9.023352   7.981936   9.272052   9.966657   8.828516
    12  H    7.576844   6.321602   7.810518   8.446424   7.645633
    13  Cu   5.669956   4.303332   6.308932   6.256576   5.771679
    14  Cl   6.826477   5.427528   7.557515   7.117441   7.105854
    15  O    5.618637   4.151894   5.892151   6.270787   6.058658
    16  O    6.356836   5.326419   7.173035   6.884534   6.104821
    17  H    6.842165   5.828482   7.728779   7.247719   6.613789
    18  H    5.801883   4.945924   6.645069   6.335858   5.426594
    19  H    5.105840   3.649539   5.317345   5.684953   5.690448
    20  H    5.647994   4.287271   5.800507   6.428392   6.011912
    21  N    2.466014   1.492301   2.667204   3.413833   2.765140
    22  C    2.608941   1.526672   3.510361   2.920068   2.891575
    23  O    3.636107   2.371147   4.440851   4.088821   3.798452
    24  O    2.985508   2.438018   4.013722   2.846383   3.200279
    25  H    2.563784   2.475188   3.574099   2.126929   2.859885
    26  H    2.795219   2.089514   2.588698   3.739135   3.240976
    27  H    2.617754   2.096722   2.849169   3.656821   2.504173
    28  H    3.343555   2.079448   3.644865   4.196278   3.620829
    29  C    6.238383   5.176178   6.590363   7.146391   6.077925
    30  N    7.449524   6.109093   7.952225   8.158564   7.481613
    31  O    5.174159   4.057290   5.630631   6.025925   5.059648
    32  O    6.485171   5.658455   6.718249   7.475874   6.187394
    33  H    7.420075   6.586609   7.610941   8.420362   7.122665
    34  H    8.009354   6.594889   8.467594   8.682207   8.152310
    35  H    8.022189   6.733359   8.607649   8.694117   7.964643
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.089551   0.000000
     8  C    6.625041   1.521127   0.000000
     9  H    8.401872   1.084068   2.170922   0.000000
    10  H    8.726889   1.083196   2.134361   1.764055   0.000000
    11  H    8.447599   1.086889   2.168667   1.767429   1.739715
    12  H    6.556408   2.125882   1.088248   3.044215   2.460920
    13  Cu   4.607207   4.287822   2.963373   4.423517   4.750309
    14  Cl   5.424884   5.845754   4.688081   5.949490   5.974074
    15  O    3.997498   4.949955   3.454587   5.559218   5.266275
    16  O    5.947673   4.551038   3.793048   4.136672   5.145162
    17  H    6.395080   5.248483   4.560123   4.778353   5.724399
    18  H    5.699622   5.021239   4.260907   4.570945   5.746725
    19  H    3.290291   5.870926   4.366289   6.463335   6.216679
    20  H    4.247291   4.546027   3.090477   5.239272   4.953126
    21  N    2.082154   6.532777   5.181351   6.832153   7.310032
    22  C    2.094359   7.235492   5.874352   7.303435   7.920536
    23  O    2.848740   6.159839   4.806313   6.222217   6.799661
    24  O    2.855195   8.272355   6.964014   8.235611   8.937983
    25  H    2.826425   9.071705   7.749853   9.055500   9.769274
    26  H    2.312519   6.921842   5.582450   7.339956   7.668640
    27  H    2.941922   6.351131   5.139160   6.545899   7.230686
    28  H    2.476476   5.703854   4.289983   6.047979   6.419622
    29  C    5.720808   2.559538   1.516605   2.845855   3.472835
    30  N    6.393216   2.514554   1.469163   2.836304   2.732251
    31  O    4.637557   3.634649   2.383787   3.805795   4.458852
    32  O    6.305117   2.925256   2.443848   3.132414   3.958402
    33  H    7.193106   2.488703   2.487906   2.768183   3.498926
    34  H    6.726906   2.956614   2.049287   3.463272   2.826351
    35  H    7.093208   2.551489   2.051020   2.516464   2.691547
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.435711   0.000000
    13  Cu   5.068440   3.420298   0.000000
    14  Cl   6.780838   5.028674   2.228469   0.000000
    15  O    5.437261   3.096878   2.438054   3.489001   0.000000
    16  O    5.380626   4.692121   2.230441   3.356304   4.632024
    17  H    6.147033   5.449332   2.773444   3.229091   5.207707
    18  H    5.724165   5.141947   2.721812   4.030803   4.982447
    19  H    6.310775   3.988174   3.028815   3.837015   0.958657
    20  H    4.859599   2.574484   2.869365   4.320164   0.984856
    21  N    6.738681   5.167240   3.887402   5.495483   3.475847
    22  C    7.752438   6.146586   3.428913   4.294066   4.040398
    23  O    6.757459   5.151254   2.238711   3.320416   3.270857
    24  O    8.853136   7.318110   4.320771   4.722998   5.178424
    25  H    9.593188   8.051588   5.198756   5.620783   5.824534
    26  H    7.012498   5.383598   4.622127   6.193205   3.693263
    27  H    6.482102   5.253704   4.138594   5.961922   4.123620
    28  H    5.995716   4.271921   2.975837   4.663466   2.537722
    29  C    2.850742   2.067954   2.787281   4.931821   3.431460
    30  N    3.447278   2.076369   2.085104   3.351705   3.125038
    31  O    4.053600   2.849799   2.014213   4.241460   2.922203
    32  O    2.760251   2.826675   4.013078   6.196094   4.470492
    33  H    2.026126   2.803115   4.666416   6.766234   5.034626
    34  H    3.852109   2.215066   2.631461   3.344950   3.080860
    35  H    3.608570   2.876264   2.554843   3.519446   4.063751
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.953052   0.000000
    18  H    0.949533   1.529106   0.000000
    19  H    5.188100   5.719796   5.437738   0.000000
    20  H    4.890308   5.593634   5.159854   1.547438   0.000000
    21  N    5.059037   5.755440   4.730008   3.167627   3.294381
    22  C    4.166634   4.514899   3.826117   3.735155   4.405092
    23  O    3.135169   3.547492   2.972809   3.222214   3.685166
    24  O    4.659553   4.777114   4.261366   4.842418   5.640514
    25  H    5.560986   5.697314   5.095832   5.378752   6.235412
    26  H    5.970906   6.693318   5.685578   3.271946   3.367455
    27  H    4.912154   5.670086   4.444686   3.991450   3.817238
    28  H    4.401843   5.118052   4.236052   2.395774   2.397393
    29  C    3.417949   4.336920   3.551801   4.161292   2.943131
    30  N    3.073108   3.638795   3.783956   4.044694   3.204280
    31  O    2.850657   3.756291   2.862264   3.493358   2.654560
    32  O    4.324729   5.268145   4.254503   5.103290   3.806228
    33  H    4.927310   5.840037   4.948999   5.737578   4.324904
    34  H    3.912293   4.349891   4.678719   4.005298   3.265030
    35  H    2.780383   3.205300   3.592000   4.952107   4.192713
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.413940   0.000000
    23  O    2.614402   1.201317   0.000000
    24  O    3.615816   1.301967   2.177583   0.000000
    25  H    3.848547   1.905629   2.993670   0.957256   0.000000
    26  H    1.015685   3.295205   3.541624   4.447685   4.559773
    27  H    1.015891   2.806768   2.952854   3.913060   4.139310
    28  H    1.015982   2.450425   2.181242   3.750457   4.200412
    29  C    4.027350   4.927122   4.000788   6.053777   6.759250
    30  N    5.332772   5.441319   4.270095   6.388998   7.256747
    31  O    3.071767   3.708854   2.794044   4.835024   5.544265
    32  O    4.371677   5.629019   4.873059   6.756572   7.363004
    33  H    5.268037   6.558277   5.756655   7.687044   8.310853
    34  H    5.853368   5.970005   4.819388   6.912706   7.774813
    35  H    6.044016   5.902713   4.708067   6.720852   7.627842
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.641735   0.000000
    28  H    1.652254   1.622261   0.000000
    29  C    4.495317   3.795004   3.281348   0.000000
    30  N    5.872576   5.451854   4.359137   2.405550   0.000000
    31  O    3.719964   2.923064   2.301310   1.221615   2.636366
    32  O    4.714916   3.898930   3.861159   1.292302   3.609194
    33  H    5.533910   4.818627   4.730608   1.891330   3.845267
    34  H    6.298357   6.106447   4.844810   3.212564   1.008324
    35  H    6.671426   6.071966   5.109219   2.936456   1.010712
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160820   0.000000
    33  H    2.984654   0.958152   0.000000
    34  H    3.446158   4.386000   4.535471   0.000000
    35  H    3.198343   4.028196   4.191520   1.619270   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.23D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.502544   -1.713577   -0.121009
      2          6           0        3.338205   -0.935606    0.461835
      3          1           0        4.749114   -2.532074    0.546672
      4          1           0        5.388743   -1.093563   -0.190691
      5          1           0        4.269491   -2.116075   -1.100140
      6          1           0        3.609455   -0.532875    1.434019
      7          6           0       -4.265829   -1.293606   -0.251809
      8          6           0       -2.912594   -0.930530    0.340438
      9          1           0       -4.312163   -1.075741   -1.312748
     10          1           0       -5.035637   -0.727120    0.257901
     11          1           0       -4.498743   -2.343702   -0.095676
     12          1           0       -2.908394   -1.241093    1.383423
     13         29           0       -0.557370    0.840545    0.027729
     14         17           0       -0.383959    3.014452    0.486133
     15          8           0       -0.247764    0.043893    2.311059
     16          8           0       -0.854108    1.024265   -2.175238
     17          1           0       -0.782106    1.909196   -2.521677
     18          1           0       -0.231238    0.488681   -2.651467
     19          1           0        0.628529    0.048434    2.699793
     20          1           0       -0.530504   -0.899503    2.309125
     21          7           0        2.175844   -1.844350    0.685582
     22          6           0        2.801842    0.253673   -0.331043
     23          8           0        1.626264    0.501015   -0.330449
     24          8           0        3.644713    1.019583   -0.961971
     25          1           0        4.553853    0.723611   -0.915030
     26          1           0        2.334219   -2.461530    1.476545
     27          1           0        1.982798   -2.423144   -0.126678
     28          1           0        1.329968   -1.307088    0.853099
     29          6           0       -1.734042   -1.669290   -0.263994
     30          7           0       -2.596747    0.503763    0.301915
     31          8           0       -0.635338   -1.139665   -0.332469
     32          8           0       -1.851786   -2.897279   -0.648995
     33          1           0       -2.745156   -3.236386   -0.578622
     34          1           0       -2.942891    0.959404    1.132150
     35          1           0       -3.058597    0.942302   -0.482889
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4976190      0.2798433      0.2173729
 Leave Link  202 at Tue Mar  9 04:31:31 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1965.6867870208 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2620
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.51D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.91%
 GePol: Cavity surface area                          =    346.859 Ang**2
 GePol: Cavity volume                                =    366.103 Ang**3
 Leave Link  301 at Tue Mar  9 04:31:31 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.15D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   541   541   543   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 04:31:35 2021, MaxMem=   805306368 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 04:31:35 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001605   -0.000015   -0.000183 Ang=   0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002585    0.000021    0.000294 Ang=  -0.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.81D-01
 Max alpha theta=  0.896 degrees.
 Max  beta theta=  2.497 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Tue Mar  9 04:31:40 2021, MaxMem=   805306368 cpu:         9.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20593200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2603.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.90D-15 for   2072   1301.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for    604.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.70D-10 for   1945   1940.
 Iteration    2 A*A^-1 deviation from unit magnitude is 6.33D-15 for    627.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.58D-15 for   2072   1301.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    601.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.32D-16 for   1614   1296.
 E= -2901.17942004478    
 DIIS: error= 2.75D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17942004478     IErMin= 1 ErrMin= 2.75D-05
 ErrMax= 2.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 2.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   103.952 Goal=   None    Shift=    0.000
 Gap=   102.517 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=2.17D-03              OVMax= 1.31D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.00D+00
 E= -2901.17942052248     Delta-E=       -0.000000477704 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.17942052248     IErMin= 2 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 2.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D+00 0.892D+00
 Coeff:      0.108D+00 0.892D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=1.22D-04 DE=-4.78D-07 OVMax= 4.96D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.00D+00  1.03D+00
 E= -2901.17942053238     Delta-E=       -0.000000009900 Rises=F Damp=F
 DIIS: error= 5.17D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.17942053238     IErMin= 3 ErrMin= 5.17D-06
 ErrMax= 5.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-02 0.464D+00 0.537D+00
 Coeff:     -0.109D-02 0.464D+00 0.537D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.75D-07 MaxDP=1.01D-04 DE=-9.90D-09 OVMax= 3.14D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.61D-07    CP:  1.00D+00  1.04D+00  7.10D-01
 E= -2901.17942055520     Delta-E=       -0.000000022815 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.17942055520     IErMin= 4 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-09 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.911D-02 0.922D-01 0.207D+00 0.710D+00
 Coeff:     -0.911D-02 0.922D-01 0.207D+00 0.710D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=7.76D-06 DE=-2.28D-08 OVMax= 7.24D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  1.00D+00  1.05D+00  7.22D-01  9.14D-01
 E= -2901.17942055613     Delta-E=       -0.000000000938 Rises=F Damp=F
 DIIS: error= 9.15D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.17942055613     IErMin= 5 ErrMin= 9.15D-07
 ErrMax= 9.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 6.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-02 0.111D-01 0.713D-01 0.392D+00 0.530D+00
 Coeff:     -0.484D-02 0.111D-01 0.713D-01 0.392D+00 0.530D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.63D-08 MaxDP=2.51D-06 DE=-9.38D-10 OVMax= 2.73D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  1.00D+00  1.05D+00  7.27D-01  9.31D-01  1.01D+00
 E= -2901.17942055634     Delta-E=       -0.000000000204 Rises=F Damp=F
 DIIS: error= 8.32D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.17942055634     IErMin= 6 ErrMin= 8.32D-07
 ErrMax= 8.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03-0.972D-02-0.705D-02 0.157D-01 0.157D+00 0.844D+00
 Coeff:     -0.161D-03-0.972D-02-0.705D-02 0.157D-01 0.157D+00 0.844D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=1.37D-06 DE=-2.04D-10 OVMax= 4.09D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.05D+00  7.30D-01  9.49D-01  1.09D+00
                    CP:  1.05D+00
 E= -2901.17942055634     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 7.88D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 6 EnMin= -2901.17942055634     IErMin= 7 ErrMin= 7.88D-07
 ErrMax= 7.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.662D-03-0.752D-02-0.157D-01-0.529D-01-0.406D-02 0.484D+00
 Coeff-Com:  0.596D+00
 Coeff:      0.662D-03-0.752D-02-0.157D-01-0.529D-01-0.406D-02 0.484D+00
 Coeff:      0.596D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.14D-06 DE= 1.82D-12 OVMax= 3.19D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.49D-09    CP:  1.00D+00  1.05D+00  7.30D-01  9.50D-01  1.13D+00
                    CP:  1.12D+00  1.29D+00
 E= -2901.17942055647     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 7.38D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.17942055647     IErMin= 8 ErrMin= 7.38D-07
 ErrMax= 7.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-11 BMatP= 7.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-04 0.782D-02 0.735D-02 0.384D-02-0.105D+00-0.599D+00
 Coeff-Com: -0.197D+00 0.188D+01
 Coeff:     -0.269D-04 0.782D-02 0.735D-02 0.384D-02-0.105D+00-0.599D+00
 Coeff:     -0.197D+00 0.188D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.73D-08 MaxDP=3.06D-06 DE=-1.35D-10 OVMax= 9.43D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.36D-09    CP:  1.00D+00  1.05D+00  7.29D-01  9.55D-01  1.17D+00
                    CP:  1.38D+00  2.31D+00  2.99D+00
 E= -2901.17942055662     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 6.07D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.17942055662     IErMin= 9 ErrMin= 6.07D-07
 ErrMax= 6.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-11 BMatP= 4.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-02 0.150D-01 0.288D-01 0.816D-01-0.264D-02-0.101D+01
 Coeff-Com: -0.894D+00 0.378D+00 0.241D+01
 Coeff:     -0.104D-02 0.150D-01 0.288D-01 0.816D-01-0.264D-02-0.101D+01
 Coeff:     -0.894D+00 0.378D+00 0.241D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.65D-08 MaxDP=7.68D-06 DE=-1.46D-10 OVMax= 2.39D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.35D-08    CP:  1.00D+00  1.05D+00  7.30D-01  9.59D-01  1.24D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.17942055691     Delta-E=       -0.000000000290 Rises=F Damp=F
 DIIS: error= 2.86D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.17942055691     IErMin=10 ErrMin= 2.86D-07
 ErrMax= 2.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 3.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-03-0.835D-03 0.249D-02 0.163D-01 0.612D-01 0.115D+00
 Coeff-Com: -0.776D-01-0.105D+01 0.575D+00 0.136D+01
 Coeff:     -0.240D-03-0.835D-03 0.249D-02 0.163D-01 0.612D-01 0.115D+00
 Coeff:     -0.776D-01-0.105D+01 0.575D+00 0.136D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.61D-08 MaxDP=5.37D-06 DE=-2.90D-10 OVMax= 1.70D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  1.05D+00  7.32D-01  9.65D-01  1.28D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
 E= -2901.17942055701     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 6.47D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.17942055701     IErMin=11 ErrMin= 6.47D-08
 ErrMax= 6.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.358D-02-0.555D-02-0.104D-01 0.180D-01 0.264D+00
 Coeff-Com:  0.137D+00-0.440D+00-0.297D+00 0.483D+00 0.855D+00
 Coeff:      0.134D-03-0.358D-02-0.555D-02-0.104D-01 0.180D-01 0.264D+00
 Coeff:      0.137D+00-0.440D+00-0.297D+00 0.483D+00 0.855D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.30D-06 DE=-1.04D-10 OVMax= 4.35D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.40D-09    CP:  1.00D+00  1.05D+00  7.32D-01  9.69D-01  1.29D+00
                    CP:  2.16D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.22D+00
 E= -2901.17942055711     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 6.52D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.17942055711     IErMin=11 ErrMin= 6.47D-08
 ErrMax= 6.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 2.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.922D-04-0.113D-02-0.241D-02-0.616D-02-0.530D-02 0.692D-01
 Coeff-Com:  0.605D-01 0.572D-01-0.215D+00-0.106D+00 0.301D+00 0.848D+00
 Coeff:      0.922D-04-0.113D-02-0.241D-02-0.616D-02-0.530D-02 0.692D-01
 Coeff:      0.605D-01 0.572D-01-0.215D+00-0.106D+00 0.301D+00 0.848D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.26D-09 MaxDP=3.32D-07 DE=-1.03D-10 OVMax= 1.34D-06

 Error on total polarization charges =  0.01220
 SCF Done:  E(UBHandHLYP) =  -2901.17942056     A.U. after   12 cycles
            NFock= 12  Conv=0.33D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896830356125D+03 PE=-1.078401918413D+04 EE= 3.020322620428D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Mar  9 05:01:01 2021, MaxMem=   805306368 cpu:      3520.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Tue Mar  9 05:01:19 2021, MaxMem=   805306368 cpu:        34.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 05:01:19 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 05:06:10 2021, MaxMem=   805306368 cpu:       581.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.40180981D+00-7.57398989D+00 8.16970024D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000240237   -0.000151606   -0.000313326
      2        6           0.000457497    0.000379438   -0.000781584
      3        1           0.000354959   -0.000447469   -0.000740877
      4        1           0.000564953   -0.000051561   -0.000124066
      5        1           0.000203972   -0.000694051   -0.000241089
      6        1           0.000125736    0.000652790   -0.000340140
      7        6          -0.000070264    0.000374342    0.000036085
      8        6           0.000378057    0.000089348   -0.000094004
      9        1           0.000033818   -0.000237330   -0.000173553
     10        1          -0.000153637   -0.000364650   -0.000257755
     11        1           0.000609873   -0.000695934   -0.000203111
     12        1          -0.000063729   -0.000088756   -0.000234638
     13       29           0.000084797   -0.000728107    0.001497817
     14       17           0.000401670    0.000211352    0.000326425
     15        8          -0.015823395    0.026479102   -0.009127585
     16        8           0.001670135    0.000908822    0.005017010
     17        1           0.000181983   -0.001577093   -0.001206413
     18        1          -0.003281972   -0.000229913   -0.005853007
     19        1           0.006736989    0.001580994    0.004446837
     20        1           0.008647291   -0.028789302    0.009765740
     21        7          -0.000643761   -0.000204639    0.000167610
     22        6          -0.002872725   -0.000407895   -0.000178759
     23        8           0.002837085    0.000261957   -0.000640894
     24        8           0.000857556    0.001793325    0.001245578
     25        1          -0.000126539    0.000036689    0.000250694
     26        1           0.000346618   -0.000473321   -0.001096104
     27        1          -0.001209050   -0.000168375    0.000059118
     28        1          -0.001474736    0.001161368   -0.000654537
     29        6          -0.000331231    0.000461951   -0.000343019
     30        7           0.001067973    0.000740747    0.000279520
     31        8           0.000834939    0.001047168   -0.000284443
     32        8           0.000022292   -0.000584048    0.000137997
     33        1          -0.000039127   -0.000118291   -0.000040258
     34        1           0.000045494   -0.000019551   -0.000785782
     35        1          -0.000613759   -0.000147502    0.000484514
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.028789302 RMS     0.004601480
 Leave Link  716 at Tue Mar  9 05:06:11 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  18 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   15   16   18
 ITU=  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.01001  -0.00325  -0.00014   0.00012   0.00038
     Eigenvalues ---    0.00057   0.00126   0.00148   0.00170   0.00214
     Eigenvalues ---    0.00251   0.00382   0.00392   0.00404   0.00419
     Eigenvalues ---    0.00572   0.00621   0.00655   0.00762   0.00965
     Eigenvalues ---    0.01204   0.01457   0.01594   0.01728   0.01831
     Eigenvalues ---    0.01840   0.02034   0.02262   0.02612   0.02803
     Eigenvalues ---    0.03118   0.03557   0.04175   0.04222   0.04786
     Eigenvalues ---    0.04980   0.05063   0.05511   0.05672   0.05864
     Eigenvalues ---    0.06481   0.06694   0.07091   0.07443   0.08541
     Eigenvalues ---    0.08659   0.08771   0.09314   0.09977   0.11198
     Eigenvalues ---    0.11448   0.12103   0.12710   0.13279   0.13564
     Eigenvalues ---    0.14771   0.15494   0.16096   0.16970   0.17162
     Eigenvalues ---    0.17375   0.17813   0.18502   0.21874   0.22689
     Eigenvalues ---    0.24772   0.26221   0.28585   0.28758   0.31104
     Eigenvalues ---    0.31960   0.34219   0.48611   0.52481   0.53483
     Eigenvalues ---    0.54657   0.72204   0.73467   0.80197   0.81666
     Eigenvalues ---    0.83621   0.86770   0.88408   0.90564   0.93607
     Eigenvalues ---    0.94537   0.95912   0.96753   0.99888   1.05594
     Eigenvalues ---    1.11943   1.14862   1.16377   1.24770   1.28535
     Eigenvalues ---    1.31854   1.62978   1.89755   1.98391
 Eigenvalue     1 is  -1.00D-02 should be greater than     0.000000 Eigenvector:
                          X27       Z25       Y3        Z19       Y4
   1                    0.30428   0.23268   0.22270  -0.20769   0.19431
                          Z15       Y18       X11       Y5        Z11
   1                   -0.17085  -0.16844  -0.16827   0.16286   0.15975
 Eigenvalue     2 is  -3.25D-03 should be greater than     0.000000 Eigenvector:
                          Z3        X16       X18       Y19       Z4
   1                    0.27904   0.25469   0.22980   0.22374   0.21391
                          Z5        Y16       X6        Y18       X19
   1                    0.19931   0.19832   0.19456   0.19297  -0.19180
 Eigenvalue     3 is  -1.36D-04 should be greater than     0.000000 Eigenvector:
                          X18       X16       X17       Y15       Y19
   1                    0.36813   0.29942   0.28336  -0.25419  -0.23909
                          Z11       Y18       Y20       X25       X24
   1                   -0.22459   0.22347  -0.21914  -0.17181  -0.15448
 RFO step:  Lambda=-1.38033182D-02 EMin=-1.00100905D-02
 Quartic linear search produced a step of  0.09110.
 Maximum step size (   0.357) exceeded in Quadratic search.
    -- Step size scaled by   0.333
 TrRot=  0.001875  0.004601  0.005761 -1.083797 -0.000497  1.083993
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.85904   0.00024  -0.00070   0.00009   0.00200  -7.85704
    Y1       -3.15122  -0.00015   0.00054  -0.04380  -0.04040  -3.19162
    Z1       -0.43447  -0.00031  -0.00096  -0.02723  -0.02285  -0.45732
    X2       -5.24800   0.00046  -0.00105  -0.00884  -0.00758  -5.25558
    Y2       -3.05657   0.00038  -0.00017   0.00566   0.00939  -3.04718
    Z2        0.74418  -0.00078  -0.00022  -0.01202  -0.00637   0.73781
    X3       -9.16355   0.00035  -0.00079  -0.02416  -0.02282  -9.18637
    Y3       -2.10553  -0.00045   0.00091  -0.06113  -0.05711  -2.16264
    Z3        0.75137  -0.00074  -0.00143  -0.03952  -0.03637   0.71500
    X4       -8.55850   0.00056  -0.00115   0.03338   0.03524  -8.52326
    Y4       -5.07434  -0.00005   0.00073  -0.05602  -0.05260  -5.12693
    Z4       -0.51841  -0.00012  -0.00122  -0.02365  -0.01883  -0.53724
    X5       -7.87647   0.00020   0.00018  -0.00243   0.00064  -7.87583
    Y5       -2.34252  -0.00069   0.00044  -0.05240  -0.04993  -2.39245
    Z5       -2.31643  -0.00024  -0.00098  -0.03001  -0.02601  -2.34244
    X6       -5.28910   0.00013  -0.00170  -0.00909  -0.00875  -5.29786
    Y6       -3.90742   0.00065  -0.00007   0.01387   0.01851  -3.88891
    Z6        2.61272  -0.00034  -0.00021  -0.00893  -0.00290   2.60983
    X7        6.18884  -0.00007   0.00006   0.03028   0.03124   6.22008
    Y7        5.67421   0.00037   0.00099  -0.01495  -0.00840   5.66581
    Z7       -0.57203   0.00004  -0.00040  -0.02692  -0.02260  -0.59463
    X8        4.45016   0.00038   0.00060   0.02282   0.02443   4.47460
    Y8        3.68861   0.00009   0.00074  -0.00005   0.00641   3.69502
    Z8        0.56692  -0.00009  -0.00008  -0.01236  -0.00726   0.55966
    X9        6.55688   0.00003   0.00018   0.01710   0.01872   6.57560
    Y9        5.31504  -0.00024   0.00071  -0.02214  -0.01668   5.29836
    Z9       -2.55503  -0.00017  -0.00033  -0.02807  -0.02344  -2.57847
   X10        7.96430  -0.00015   0.00002   0.03633   0.03703   8.00133
   Y10        5.66454  -0.00036   0.00156  -0.02917  -0.02126   5.64327
   Z10        0.44660  -0.00026  -0.00036  -0.03676  -0.03198   0.41462
   X11        5.40649   0.00061  -0.00037   0.04850   0.04861   5.45510
   Y11        7.56234  -0.00070   0.00084  -0.00790  -0.00157   7.56078
   Z11       -0.36836  -0.00020  -0.00074  -0.02564  -0.02267  -0.39102
   X12        4.04831  -0.00006   0.00026   0.03980   0.04053   4.08884
   Y12        4.23563  -0.00009   0.00096   0.00443   0.01189   4.24753
   Z12        2.50816  -0.00023  -0.00021  -0.01053  -0.00589   2.50227
   X13        2.73172   0.00008   0.00176  -0.01304  -0.00912   2.72260
   Y13       -1.62190  -0.00073   0.00010  -0.00225   0.00305  -1.61885
   Z13        0.11404   0.00150   0.00094   0.02096   0.02901   0.14305
   X14        4.78490   0.00040   0.00024   0.04374   0.04659   4.83148
   Y14       -5.14367   0.00021  -0.00077   0.00945   0.01473  -5.12893
   Z14        1.17036   0.00033   0.00009  -0.02205  -0.01283   1.15754
   X15        1.26037  -0.01582   0.00078  -0.03796  -0.03622   1.22415
   Y15       -0.56853   0.02648  -0.00187   0.00211   0.00702  -0.56150
   Z15        4.35106  -0.00913   0.00070   0.06803   0.07502   4.42608
   X16        3.51646   0.00167   0.00042  -0.07474  -0.07117   3.44529
   Y16       -1.73488   0.00091   0.00064  -0.03534  -0.03119  -1.76607
   Z16       -4.02565   0.00502   0.00148   0.00971   0.01853  -4.00711
   X17        4.38066   0.00018  -0.00279  -0.06298  -0.06220   4.31846
   Y17       -3.20620  -0.00158  -0.00057  -0.02035  -0.01749  -3.22369
   Z17       -4.60185  -0.00121   0.00023  -0.01527  -0.00686  -4.60871
   X18        2.00013  -0.00328   0.00023  -0.04666  -0.04306   1.95707
   Y18       -1.61184  -0.00023   0.00471   0.00251   0.00999  -1.60185
   Z18       -4.97713  -0.00585   0.00300  -0.07527  -0.06535  -5.04248
   X19       -0.11487   0.00674   0.00124   0.02423   0.02644  -0.08843
   Y19       -1.49702   0.00158  -0.00236  -0.05985  -0.05535  -1.55238
   Z19        5.07803   0.00445  -0.00216   0.10525   0.10951   5.18754
   X20        0.67956   0.00865   0.00175  -0.03781  -0.03541   0.64415
   Y20        1.19760  -0.02879  -0.00316  -0.05319  -0.04974   1.14785
   Z20        4.26622   0.00977  -0.00212   0.03547   0.03877   4.30499
   X21       -4.44135  -0.00064  -0.00024  -0.05681  -0.05536  -4.49671
   Y21       -0.37731  -0.00020  -0.00048   0.02007   0.02378  -0.35353
   Z21        1.09565   0.00017   0.00002  -0.01349  -0.00860   1.08705
   X22       -3.08675  -0.00287  -0.00126   0.02206   0.02368  -3.06307
   Y22       -4.37129  -0.00041  -0.00076   0.02971   0.03267  -4.33862
   Z22       -0.64279  -0.00018   0.00010   0.01342   0.02048  -0.62231
   X23       -0.99804   0.00284  -0.00126   0.01801   0.01943  -0.97861
   Y23       -3.48257   0.00026  -0.00067   0.03852   0.04201  -3.44055
   Z23       -0.61010  -0.00064  -0.00096   0.05298   0.05907  -0.55103
   X24       -3.52925   0.00086  -0.00154   0.05748   0.05949  -3.46976
   Y24       -6.51149   0.00179  -0.00154   0.03775   0.03936  -6.47213
   Z24       -1.77288   0.00125   0.00178  -0.00341   0.00616  -1.76672
   X25       -5.26037  -0.00013  -0.00133   0.05802   0.06035  -5.20002
   Y25       -7.03351   0.00004  -0.00183   0.03223   0.03321  -7.00030
   Z25       -1.71796   0.00025   0.00339  -0.05106  -0.04005  -1.75800
   X26       -5.39883   0.00035  -0.00039  -0.05731  -0.05650  -5.45533
   Y26        0.46050  -0.00047  -0.00008  -0.00363   0.00093   0.46143
   Z26        2.53275  -0.00110  -0.00034  -0.00011   0.00384   2.53659
   X27       -4.72078  -0.00121   0.00083  -0.10142  -0.09874  -4.81952
   Y27        0.67236  -0.00017  -0.00049   0.01940   0.02235   0.69471
   Z27       -0.48725   0.00006  -0.00015  -0.00640  -0.00222  -0.48947
   X28       -2.55993  -0.00147  -0.00042  -0.05398  -0.05281  -2.61275
   Y28       -0.28269   0.00116  -0.00118   0.05873   0.06227  -0.22043
   Z28        1.46638  -0.00065   0.00072  -0.03267  -0.02670   1.43968
   X29        1.86069  -0.00033   0.00071   0.01088   0.01292   1.87361
   Y29        3.51641   0.00046  -0.00019   0.01083   0.01533   3.53174
   Z29       -0.64913  -0.00034  -0.00013   0.01014   0.01466  -0.63447
   X30        5.51225   0.00107   0.00133   0.00900   0.01185   5.52409
   Y30        1.12399   0.00074   0.00105  -0.00564   0.00135   1.12535
   Z30        0.61857   0.00028   0.00058  -0.01627  -0.00914   0.60944
   X31        0.73425   0.00083   0.00116   0.00109   0.00399   0.73824
   Y31        1.50345   0.00105  -0.00056   0.01651   0.02038   1.52383
   Z31       -0.74054  -0.00028   0.00040   0.02263   0.02830  -0.71224
   X32        0.73880   0.00002   0.00032   0.01064   0.01209   0.75089
   Y32        5.51862  -0.00058  -0.00068   0.01509   0.01852   5.53714
   Z32       -1.48361   0.00014  -0.00064   0.01910   0.02197  -1.46165
   X33        1.75276  -0.00004   0.00001   0.01771   0.01854   1.77130
   Y33        7.01468  -0.00012  -0.00042   0.01089   0.01482   7.02950
   Z33       -1.37344  -0.00004  -0.00089   0.00705   0.00925  -1.36419
   X34        6.49311   0.00005   0.00164   0.02274   0.02558   6.51869
   Y34        0.84941  -0.00002   0.00190  -0.00729   0.00145   0.85087
   Z34        2.22894  -0.00079   0.00059  -0.02503  -0.01753   2.21141
   X35        6.74665  -0.00061   0.00128  -0.00282   0.00036   6.74701
   Y35        0.89141  -0.00015   0.00105  -0.01429  -0.00770   0.88371
   Z35       -0.82023   0.00048   0.00051  -0.02558  -0.01813  -0.83836
         Item               Value     Threshold  Converged?
 Maximum Force            0.028789     0.000450     NO 
 RMS     Force            0.004601     0.000300     NO 
 Maximum Displacement     0.109508     0.001800     NO 
 RMS     Displacement     0.034284     0.001200     NO 
 Predicted change in Energy=-3.630627D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 05:06:11 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.157767   -1.688931   -0.242004
      2          6           0       -2.781134   -1.612497    0.390432
      3          1           0       -4.861217   -1.144420    0.378362
      4          1           0       -4.510314   -2.713057   -0.284298
      5          1           0       -4.167711   -1.266028   -1.239563
      6          1           0       -2.803505   -2.057925    1.381060
      7          6           0        3.291524    2.998219   -0.314665
      8          6           0        2.367854    1.955319    0.296159
      9          1           0        3.479658    2.803769   -1.364467
     10          1           0        4.234123    2.986292    0.219406
     11          1           0        2.886716    4.000990   -0.206921
     12          1           0        2.163719    2.247695    1.324142
     13         29           0        1.440739   -0.856659    0.075701
     14         17           0        2.556712   -2.714113    0.612542
     15          8           0        0.647790   -0.297135    2.342179
     16          8           0        1.823169   -0.934566   -2.120473
     17          1           0        2.285230   -1.705906   -2.438824
     18          1           0        1.035635   -0.847664   -2.668366
     19          1           0       -0.046796   -0.821482    2.745129
     20          1           0        0.340868    0.607418    2.278100
     21          7           0       -2.379556   -0.187079    0.575242
     22          6           0       -1.620907   -2.295900   -0.329312
     23          8           0       -0.517857   -1.820662   -0.291592
     24          8           0       -1.836119   -3.424905   -0.934910
     25          1           0       -2.751733   -3.704401   -0.930296
     26          1           0       -2.886837    0.244179    1.342306
     27          1           0       -2.550381    0.367622   -0.259016
     28          1           0       -1.382606   -0.116645    0.761848
     29          6           0        0.991471    1.868916   -0.335746
     30          7           0        2.923225    0.595509    0.322500
     31          8           0        0.390660    0.806375   -0.376903
     32          8           0        0.397356    2.930129   -0.773469
     33          1           0        0.937330    3.719854   -0.721900
     34          1           0        3.449540    0.450259    1.170226
     35          1           0        3.570362    0.467639   -0.443640
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516884   0.000000
     3  H    1.084523   2.132133   0.000000
     4  H    1.083933   2.157906   1.738642   0.000000
     5  H    1.083546   2.167838   1.764489   1.767428   0.000000
     6  H    2.145814   1.086393   2.464564   2.473017   3.058730
     7  C    8.801511   7.657222   9.171093   9.668934   8.641726
     8  C    7.493592   6.265004   7.866042   8.333059   7.446418
     9  H    8.931659   7.860063   9.391264   9.769431   8.663781
    10  H    9.617403   8.389991   9.990659  10.449952   9.528990
    11  H    9.055450   7.999537   9.319242   9.990019   8.864128
    12  H    7.609930   6.342276   7.858160   8.469880   7.681526
    13  Cu   5.668940   4.300530   6.315779   6.244265   5.775138
    14  Cl   6.845836   5.454859   7.585806   7.123705   7.123560
    15  O    5.631028   4.158968   5.909622   6.272248   6.079201
    16  O    6.314215   5.288085   7.139275   6.829904   6.064365
    17  H    6.807240   5.803573   7.702176   7.199706   6.578158
    18  H    5.793651   4.950651   6.644057   6.318309   5.412146
    19  H    5.155145   3.694172   5.374433   5.716510   5.749552
    20  H    5.644632   4.270622   5.808583   6.412910   6.017562
    21  N    2.466878   1.492393   2.667191   3.414602   2.766794
    22  C    2.609922   1.526826   3.510886   2.919712   2.894029
    23  O    3.642630   2.372954   4.446450   4.090982   3.811522
    24  O    2.980566   2.436064   4.009554   2.842771   3.192160
    25  H    2.552018   2.474116   3.565953   2.119596   2.836601
    26  H    2.803965   2.089135   2.599148   3.745232   3.253831
    27  H    2.610248   2.096641   2.834164   3.651378   2.499209
    28  H    3.343848   2.081202   3.647481   4.197420   3.617118
    29  C    6.259531   5.184604   6.621488   7.160082   6.104255
    30  N    7.461754   6.117157   7.976717   8.159186   7.495781
    31  O    5.189695   4.062021   5.653161   6.034445   5.081120
    32  O    6.509018   5.665061   6.751389   7.494669   6.218104
    33  H    7.446158   6.595318   7.648195   8.441011   7.154610
    34  H    8.027555   6.609413   8.499337   8.688008   8.171612
    35  H    8.025922   6.735291   8.623569   8.685594   7.969747
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.098731   0.000000
     8  C    6.635216   1.521155   0.000000
     9  H    8.405481   1.084107   2.171095   0.000000
    10  H    8.736233   1.083452   2.133484   1.763855   0.000000
    11  H    8.462313   1.086752   2.169580   1.767719   1.739792
    12  H    6.573805   2.126246   1.088073   3.044590   2.460191
    13  Cu   4.600066   4.293935   2.969069   4.430576   4.753096
    14  Cl   5.454642   5.833558   4.683948   5.933584   5.955072
    15  O    3.991937   4.990743   3.495479   5.601277   5.305549
    16  O    5.910058   4.569880   3.806341   4.158203   5.163416
    17  H    6.372649   5.258656   4.570725   4.787282   5.734204
    18  H    5.709779   5.041801   4.291845   4.583270   5.767909
    19  H    3.314954   5.924259   4.420251   6.516679   6.261365
    20  H    4.218509   4.598340   3.139044   5.286232   5.005467
    21  N    2.080658   6.564999   5.215905   6.858427   7.344226
    22  C    2.092974   7.222181   5.862960   7.286558   7.904684
    23  O    2.842225   6.142762   4.788613   6.206170   6.778587
    24  O    2.858004   8.242205   6.937992   8.199901   8.904141
    25  H    2.838298   9.045722   7.729606   9.020810   9.741118
    26  H    2.303938   6.964369   5.624430   7.376339   7.712857
    27  H    2.938911   6.407105   5.197888   6.596832   7.288060
    28  H    2.484138   5.719157   4.309972   6.057362   6.439729
    29  C    5.724451   2.562423   1.516971   2.850138   3.474408
    30  N    6.399741   2.512895   1.469086   2.834058   2.728539
    31  O    4.636521   3.636354   2.383775   3.808776   4.458681
    32  O    6.306202   2.931100   2.444836   3.140992   3.963551
    33  H    7.197153   2.495762   2.489262   2.777685   3.506140
    34  H    6.740623   2.953298   2.049205   3.458985   2.819768
    35  H    7.094658   2.549160   2.050980   2.512698   2.687717
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.437401   0.000000
    13  Cu   5.076168   3.423204   0.000000
    14  Cl   6.772964   5.027958   2.232427   0.000000
    15  O    5.475818   3.132188   2.465514   3.532337   0.000000
    16  O    5.399308   4.701929   2.230583   3.342790   4.658659
    17  H    6.157259   5.459454   2.785178   3.225062   5.246316
    18  H    5.744098   5.176287   2.773823   4.069603   5.055598
    19  H    6.369955   4.040474   3.056116   3.861118   0.959040
    20  H    4.916604   2.631222   2.864228   4.326270   0.957353
    21  N    6.773870   5.208678   3.910567   5.545632   3.506994
    22  C    7.744964   6.140160   3.407217   4.302847   4.034714
    23  O    6.744621   5.133515   2.213663   3.326964   3.258315
    24  O    8.830575   7.299343   4.284276   4.711347   5.166436
    25  H    9.575408   8.041866   5.167058   5.616102   5.820250
    26  H    7.060287   5.433464   4.641557   6.238291   3.712999
    27  H    6.539579   5.316371   4.188071   6.028192   4.175694
    28  H    6.010037   4.299151   2.998282   4.720949   2.579251
    29  C    2.855571   2.067091   2.792829   4.934915   3.461384
    30  N    3.446581   2.076019   2.089849   3.342463   3.170729
    31  O    4.057679   2.848631   2.018217   4.250249   2.945718
    32  O    2.768507   2.825903   4.018645   6.200106   4.492796
    33  H    2.035767   2.803136   4.672693   6.767501   5.060496
    34  H    3.849804   2.215356   2.634635   3.334877   3.127599
    35  H    3.606657   2.876160   2.561011   3.502365   4.109391
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.953841   0.000000
    18  H    0.963301   1.533217   0.000000
    19  H    5.213794   5.752732   5.520714   0.000000
    20  H    4.891051   5.601909   5.202643   1.552468   0.000000
    21  N    5.048615   5.757747   4.756143   3.248484   3.306306
    22  C    4.113776   4.478397   3.824367   3.755519   4.367656
    23  O    3.100061   3.532856   3.001520   3.231398   3.638173
    24  O    4.582329   4.711925   4.230132   4.849967   5.596636
    25  H    5.478890   5.625001   5.052326   5.397838   6.200789
    26  H    5.963593   6.697019   5.715191   3.342063   3.380198
    27  H    4.928353   5.695104   4.487917   4.087395   3.854061
    28  H    4.387911   5.120847   4.260123   2.492908   2.407001
    29  C    3.425855   4.344663   3.580904   4.219957   2.974366
    30  N    3.085348   3.650817   3.819820   4.086321   3.239302
    31  O    2.850087   3.761977   2.898731   3.548009   2.662912
    32  O    4.333963   5.275442   4.274313   5.162596   3.835395
    33  H    4.940075   5.848378   4.965945   5.797631   4.363831
    34  H    3.923203   4.362328   4.716601   4.040051   3.303925
    35  H    2.798326   3.218170   3.619982   4.991384   4.225759
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.416794   0.000000
    23  O    2.624102   1.201663   0.000000
    24  O    3.613779   1.299122   2.173768   0.000000
    25  H    3.844050   1.903635   2.991090   0.957334   0.000000
    26  H    1.015730   3.293766   3.541929   4.444311   4.557879
    27  H    1.016297   2.821917   2.986771   3.917942   4.131893
    28  H    1.016706   2.448790   2.182017   3.745564   4.196410
    29  C    4.052263   4.916326   3.986604   6.031485   6.739951
    30  N    5.366172   5.425333   4.249240   6.355798   7.229376
    31  O    3.093157   3.697671   2.781007   4.813901   5.525213
    32  O    4.387168   5.619790   4.862081   6.738021   7.345635
    33  H    5.286628   6.548893   5.744567   7.667136   8.292899
    34  H    5.893943   5.958140   4.799399   6.883799   7.754301
    35  H    6.071927   5.882133   4.687534   6.680066   7.590233
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.640937   0.000000
    28  H    1.652222   1.624923   0.000000
    29  C    4.527351   3.847660   3.283810   0.000000
    30  N    5.909337   5.509124   4.386385   2.405520   0.000000
    31  O    3.743492   2.975923   2.300693   1.221337   2.635814
    32  O    4.740966   3.939576   3.848155   1.292574   3.609932
    33  H    5.564667   4.859614   4.722535   1.891564   3.846567
    34  H    6.342063   6.168355   4.882396   3.212886   1.008337
    35  H    6.703354   6.124343   5.130934   2.936987   1.010994
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160473   0.000000
    33  H    2.984331   0.958069   0.000000
    34  H    3.446327   4.386745   4.536693   0.000000
    35  H    3.198390   4.029964   4.193708   1.618476   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.41D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.524205   -1.677059   -0.138340
      2          6           0        3.345950   -0.927334    0.453745
      3          1           0        4.789622   -2.494830    0.522715
      4          1           0        5.397266   -1.038319   -0.206819
      5          1           0        4.296325   -2.077255   -1.119148
      6          1           0        3.613253   -0.527336    1.427809
      7          6           0       -4.268036   -1.295504   -0.270614
      8          6           0       -2.917831   -0.935113    0.330198
      9          1           0       -4.307062   -1.078514   -1.332066
     10          1           0       -5.038695   -0.724596    0.233386
     11          1           0       -4.506608   -2.344145   -0.114203
     12          1           0       -2.921295   -1.242662    1.373896
     13         29           0       -0.553760    0.837004    0.036700
     14         17           0       -0.416328    3.022405    0.471285
     15          8           0       -0.231064    0.033905    2.345306
     16          8           0       -0.813470    1.014488   -2.171592
     17          1           0       -0.752726    1.895627   -2.531752
     18          1           0       -0.212911    0.469497   -2.691459
     19          1           0        0.636579    0.088782    2.750204
     20          1           0       -0.493387   -0.886549    2.323515
     21          7           0        2.203458   -1.861055    0.677603
     22          6           0        2.784544    0.259478   -0.325675
     23          8           0        1.606975    0.497987   -0.304762
     24          8           0        3.607057    1.035780   -0.964850
     25          1           0        4.518898    0.745056   -0.942161
     26          1           0        2.371383   -2.467350    1.475046
     27          1           0        2.032041   -2.453234   -0.130358
     28          1           0        1.342866   -1.343336    0.835840
     29          6           0       -1.734109   -1.676482   -0.261725
     30          7           0       -2.600413    0.498713    0.290152
     31          8           0       -0.635080   -1.147269   -0.322813
     32          8           0       -1.847748   -2.906547   -0.642217
     33          1           0       -2.741498   -3.245778   -0.578736
     34          1           0       -2.954413    0.957317    1.115446
     35          1           0       -3.056037    0.935371   -0.499687
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4957777      0.2797102      0.2172696
 Leave Link  202 at Tue Mar  9 05:06:12 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1963.9589468788 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2634
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.43D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     179
 GePol: Fraction of low-weight points (<1% of avg)   =       6.80%
 GePol: Cavity surface area                          =    348.513 Ang**2
 GePol: Cavity volume                                =    366.654 Ang**3
 Leave Link  301 at Tue Mar  9 05:06:12 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.17D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 05:06:16 2021, MaxMem=   805306368 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 05:06:16 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000085    0.000147   -0.002106 Ang=   0.24 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.76853723053    
 Leave Link  401 at Tue Mar  9 05:06:41 2021, MaxMem=   805306368 cpu:        48.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20813868.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.21D-15 for   2616.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.98D-15 for   2301   1611.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.33D-15 for   2616.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.09D-06 for   1448   1410.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.10D-15 for    626.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.21D-15 for   1939    620.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    609.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.12D-16 for   2629   2508.
 E= -2901.17909931147    
 DIIS: error= 9.65D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17909931147     IErMin= 1 ErrMin= 9.65D-04
 ErrMax= 9.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-03 BMatP= 7.72D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.426 Goal=   None    Shift=    0.000
 Gap=     0.425 Goal=   None    Shift=    0.000
 RMSDP=4.54D-04 MaxDP=3.78D-02              OVMax= 7.30D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.48D-04    CP:  9.95D-01
 E= -2901.18129886319     Delta-E=       -0.002199551712 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18129886319     IErMin= 2 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 7.72D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com: -0.522D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.521D-01 0.105D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.48D-05 MaxDP=3.23D-03 DE=-2.20D-03 OVMax= 2.61D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.36D-05    CP:  9.94D-01  1.07D+00
 E= -2901.18135624357     Delta-E=       -0.000057380385 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18135624357     IErMin= 2 ErrMin= 2.15D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 2.98D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
 Coeff-Com: -0.561D-01 0.511D+00 0.545D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.560D-01 0.510D+00 0.546D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=1.73D-03 DE=-5.74D-05 OVMax= 1.18D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.61D-05    CP:  9.94D-01  1.08D+00  8.82D-01
 E= -2901.18139363896     Delta-E=       -0.000037395390 Rises=F Damp=F
 DIIS: error= 6.16D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18139363896     IErMin= 4 ErrMin= 6.16D-05
 ErrMax= 6.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-06 BMatP= 2.28D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-01 0.342D-01 0.160D+00 0.816D+00
 Coeff:     -0.104D-01 0.342D-01 0.160D+00 0.816D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.04D-06 MaxDP=5.54D-04 DE=-3.74D-05 OVMax= 4.92D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.74D-06    CP:  9.94D-01  1.08D+00  9.10D-01  9.54D-01
 E= -2901.18139611884     Delta-E=       -0.000002479877 Rises=F Damp=F
 DIIS: error= 5.62D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18139611884     IErMin= 5 ErrMin= 5.62D-05
 ErrMax= 5.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 8.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-03-0.223D-01 0.323D-01 0.377D+00 0.614D+00
 Coeff:     -0.786D-03-0.223D-01 0.323D-01 0.377D+00 0.614D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.47D-06 MaxDP=3.59D-04 DE=-2.48D-06 OVMax= 3.55D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.16D-06    CP:  9.94D-01  1.08D+00  9.29D-01  9.97D-01  9.61D-01
 E= -2901.18139695259     Delta-E=       -0.000000833749 Rises=F Damp=F
 DIIS: error= 5.53D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18139695259     IErMin= 6 ErrMin= 5.53D-05
 ErrMax= 5.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-07 BMatP= 2.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-02-0.204D-01-0.200D-01 0.763D-02 0.299D+00 0.732D+00
 Coeff:      0.199D-02-0.204D-01-0.200D-01 0.763D-02 0.299D+00 0.732D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=1.16D-04 DE=-8.34D-07 OVMax= 4.31D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  9.94D-01  1.08D+00  9.38D-01  1.02D+00  1.02D+00
                    CP:  1.26D+00
 E= -2901.18139765985     Delta-E=       -0.000000707266 Rises=F Damp=F
 DIIS: error= 5.18D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18139765985     IErMin= 7 ErrMin= 5.18D-05
 ErrMax= 5.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 7.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-03-0.996D-03-0.116D-01-0.733D-01-0.276D-01 0.199D+00
 Coeff-Com:  0.913D+00
 Coeff:      0.679D-03-0.996D-03-0.116D-01-0.733D-01-0.276D-01 0.199D+00
 Coeff:      0.913D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=1.22D-04 DE=-7.07D-07 OVMax= 4.93D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.99D-07    CP:  9.94D-01  1.08D+00  9.39D-01  1.03D+00  1.08D+00
                    CP:  1.54D+00  1.90D+00
 E= -2901.18139837512     Delta-E=       -0.000000715271 Rises=F Damp=F
 DIIS: error= 4.83D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18139837512     IErMin= 8 ErrMin= 4.83D-05
 ErrMax= 4.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 4.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-02 0.274D-01 0.207D-01-0.535D-01-0.434D+00-0.867D+00
 Coeff-Com:  0.639D+00 0.167D+01
 Coeff:     -0.227D-02 0.274D-01 0.207D-01-0.535D-01-0.434D+00-0.867D+00
 Coeff:      0.639D+00 0.167D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.50D-06 MaxDP=3.47D-04 DE=-7.15D-07 OVMax= 1.36D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  9.94D-01  1.08D+00  9.40D-01  1.04D+00  1.22D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00
 E= -2901.18140007811     Delta-E=       -0.000001702982 Rises=F Damp=F
 DIIS: error= 3.90D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18140007811     IErMin= 9 ErrMin= 3.90D-05
 ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 3.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-02 0.647D-02 0.161D-01 0.843D-01-0.415D-01-0.301D+00
 Coeff-Com: -0.125D+01 0.214D+00 0.227D+01
 Coeff:     -0.130D-02 0.647D-02 0.161D-01 0.843D-01-0.415D-01-0.301D+00
 Coeff:     -0.125D+01 0.214D+00 0.227D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.80D-06 MaxDP=6.57D-04 DE=-1.70D-06 OVMax= 2.62D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.99D-06    CP:  9.94D-01  1.08D+00  9.46D-01  1.06D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18140226217     Delta-E=       -0.000002184064 Rises=F Damp=F
 DIIS: error= 2.03D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18140226217     IErMin=10 ErrMin= 2.03D-05
 ErrMax= 2.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 2.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.895D-03-0.149D-01-0.658D-02 0.696D-01 0.261D+00 0.400D+00
 Coeff-Com: -0.862D+00-0.104D+01 0.985D+00 0.121D+01
 Coeff:      0.895D-03-0.149D-01-0.658D-02 0.696D-01 0.261D+00 0.400D+00
 Coeff:     -0.862D+00-0.104D+01 0.985D+00 0.121D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.83D-06 MaxDP=4.77D-04 DE=-2.18D-06 OVMax= 1.84D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.89D-06    CP:  9.94D-01  1.08D+00  9.46D-01  1.08D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
 E= -2901.18140292755     Delta-E=       -0.000000665385 Rises=F Damp=F
 DIIS: error= 7.75D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18140292755     IErMin=11 ErrMin= 7.75D-06
 ErrMax= 7.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 7.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-03-0.297D-02-0.258D-02-0.112D-02 0.421D-01 0.717D-01
 Coeff-Com:  0.986D-01-0.205D+00-0.163D+00 0.153D+00 0.101D+01
 Coeff:      0.288D-03-0.297D-02-0.258D-02-0.112D-02 0.421D-01 0.717D-01
 Coeff:      0.986D-01-0.205D+00-0.163D+00 0.153D+00 0.101D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.12D-07 MaxDP=9.80D-05 DE=-6.65D-07 OVMax= 3.06D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.19D-07    CP:  9.94D-01  1.08D+00  9.45D-01  1.08D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.23D+00
 E= -2901.18140298545     Delta-E=       -0.000000057893 Rises=F Damp=F
 DIIS: error= 8.89D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18140298545     IErMin=11 ErrMin= 7.75D-06
 ErrMax= 8.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-03 0.247D-02 0.604D-03-0.173D-01-0.458D-01-0.668D-01
 Coeff-Com:  0.247D+00 0.163D+00-0.293D+00-0.241D+00 0.391D+00 0.860D+00
 Coeff:     -0.106D-03 0.247D-02 0.604D-03-0.173D-01-0.458D-01-0.668D-01
 Coeff:      0.247D+00 0.163D+00-0.293D+00-0.241D+00 0.391D+00 0.860D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.92D-07 MaxDP=4.56D-05 DE=-5.79D-08 OVMax= 1.41D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.71D-07    CP:  9.94D-01  1.08D+00  9.45D-01  1.08D+00  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.31D+00  1.50D+00
 E= -2901.18140301362     Delta-E=       -0.000000028172 Rises=F Damp=F
 DIIS: error= 8.81D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18140301362     IErMin=11 ErrMin= 7.75D-06
 ErrMax= 8.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-03 0.284D-02 0.184D-02-0.537D-02-0.424D-01-0.672D-01
 Coeff-Com:  0.199D-01 0.176D+00 0.156D-01-0.177D+00-0.510D+00 0.321D+00
 Coeff-Com:  0.126D+01
 Coeff:     -0.227D-03 0.284D-02 0.184D-02-0.537D-02-0.424D-01-0.672D-01
 Coeff:      0.199D-01 0.176D+00 0.156D-01-0.177D+00-0.510D+00 0.321D+00
 Coeff:      0.126D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.51D-07 MaxDP=5.47D-05 DE=-2.82D-08 OVMax= 1.68D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  9.94D-01  1.08D+00  9.45D-01  1.08D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.39D+00  2.18D+00  2.19D+00
 E= -2901.18140304921     Delta-E=       -0.000000035588 Rises=F Damp=F
 DIIS: error= 7.99D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18140304921     IErMin=11 ErrMin= 7.75D-06
 ErrMax= 7.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-03-0.359D-02-0.109D-02 0.247D-01 0.686D-01 0.104D+00
 Coeff-Com: -0.363D+00-0.249D+00 0.429D+00 0.365D+00-0.559D+00-0.134D+01
 Coeff-Com: -0.218D+00 0.274D+01
 Coeff:      0.153D-03-0.359D-02-0.109D-02 0.247D-01 0.686D-01 0.104D+00
 Coeff:     -0.363D+00-0.249D+00 0.429D+00 0.365D+00-0.559D+00-0.134D+01
 Coeff:     -0.218D+00 0.274D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.37D-04 DE=-3.56D-08 OVMax= 4.26D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.78D-07    CP:  9.94D-01  1.08D+00  9.45D-01  1.08D+00  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18140312003     Delta-E=       -0.000000070827 Rises=F Damp=F
 DIIS: error= 5.05D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18140312003     IErMin=15 ErrMin= 5.05D-06
 ErrMax= 5.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 7.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-03-0.308D-02-0.136D-02 0.131D-01 0.466D-01 0.800D-01
 Coeff-Com: -0.148D+00-0.165D+00 0.107D+00 0.252D+00 0.183D+00-0.804D+00
 Coeff-Com: -0.114D+01 0.122D+01 0.136D+01
 Coeff:      0.193D-03-0.308D-02-0.136D-02 0.131D-01 0.466D-01 0.800D-01
 Coeff:     -0.148D+00-0.165D+00 0.107D+00 0.252D+00 0.183D+00-0.804D+00
 Coeff:     -0.114D+01 0.122D+01 0.136D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.25D-04 DE=-7.08D-08 OVMax= 3.91D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.46D-07    CP:  9.94D-01  1.08D+00  9.46D-01  1.09D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.66D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
 E= -2901.18140315373     Delta-E=       -0.000000033699 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18140315373     IErMin=16 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-10 BMatP= 3.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-05 0.301D-03 0.963D-04-0.349D-02-0.111D-01-0.107D-01
 Coeff-Com:  0.707D-01 0.484D-01-0.121D+00-0.463D-01 0.252D+00 0.195D+00
 Coeff-Com: -0.288D+00-0.532D+00 0.414D+00 0.103D+01
 Coeff:      0.292D-05 0.301D-03 0.963D-04-0.349D-02-0.111D-01-0.107D-01
 Coeff:      0.707D-01 0.484D-01-0.121D+00-0.463D-01 0.252D+00 0.195D+00
 Coeff:     -0.288D+00-0.532D+00 0.414D+00 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.95D-07 MaxDP=4.80D-05 DE=-3.37D-08 OVMax= 1.48D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.09D-08    CP:  9.94D-01  1.08D+00  9.46D-01  1.09D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.40D+00
 E= -2901.18140315875     Delta-E=       -0.000000005022 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18140315875     IErMin=17 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 9.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.333D-04 0.619D-03 0.255D-03-0.322D-02-0.114D-01-0.172D-01
 Coeff-Com:  0.470D-01 0.399D-01-0.519D-01-0.563D-01 0.449D-01 0.209D+00
 Coeff-Com:  0.131D+00-0.391D+00-0.164D+00 0.310D+00 0.913D+00
 Coeff:     -0.333D-04 0.619D-03 0.255D-03-0.322D-02-0.114D-01-0.172D-01
 Coeff:      0.470D-01 0.399D-01-0.519D-01-0.563D-01 0.449D-01 0.209D+00
 Coeff:      0.131D+00-0.391D+00-0.164D+00 0.310D+00 0.913D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.33D-05 DE=-5.02D-09 OVMax= 3.85D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.81D-08    CP:  9.94D-01  1.08D+00  9.46D-01  1.09D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.72D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  1.34D+00
 E= -2901.18140315947     Delta-E=       -0.000000000719 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18140315947     IErMin=17 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 3.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.622D-07-0.861D-04-0.752D-04 0.854D-03 0.286D-02 0.448D-02
 Coeff-Com: -0.208D-01-0.129D-01 0.321D-01 0.134D-01-0.664D-01-0.465D-01
 Coeff-Com:  0.887D-01 0.142D+00-0.144D+00-0.316D+00 0.720D-01 0.125D+01
 Coeff:      0.622D-07-0.861D-04-0.752D-04 0.854D-03 0.286D-02 0.448D-02
 Coeff:     -0.208D-01-0.129D-01 0.321D-01 0.134D-01-0.664D-01-0.465D-01
 Coeff:      0.887D-01 0.142D+00-0.144D+00-0.316D+00 0.720D-01 0.125D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.93D-08 MaxDP=6.55D-06 DE=-7.19D-10 OVMax= 2.04D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.59D-08    CP:  9.94D-01  1.08D+00  9.46D-01  1.09D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00  1.64D+00  1.88D+00
 E= -2901.18140316019     Delta-E=       -0.000000000719 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18140316019     IErMin=19 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04-0.326D-03-0.132D-03 0.166D-02 0.571D-02 0.948D-02
 Coeff-Com: -0.254D-01-0.174D-01 0.229D-01 0.309D-01-0.155D-01-0.127D+00
 Coeff-Com: -0.106D+00 0.242D+00 0.137D+00-0.188D+00-0.676D+00-0.122D+00
 Coeff-Com:  0.183D+01
 Coeff:      0.182D-04-0.326D-03-0.132D-03 0.166D-02 0.571D-02 0.948D-02
 Coeff:     -0.254D-01-0.174D-01 0.229D-01 0.309D-01-0.155D-01-0.127D+00
 Coeff:     -0.106D+00 0.242D+00 0.137D+00-0.188D+00-0.676D+00-0.122D+00
 Coeff:      0.183D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.57D-08 MaxDP=7.20D-06 DE=-7.19D-10 OVMax= 2.51D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.60D-08    CP:  9.94D-01  1.08D+00  9.46D-01  1.09D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.99D+00  2.85D+00  2.57D+00
 E= -2901.18140316067     Delta-E=       -0.000000000481 Rises=F Damp=F
 DIIS: error= 8.28D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18140316067     IErMin=20 ErrMin= 8.28D-07
 ErrMax= 8.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-05-0.306D-04 0.382D-04-0.142D-03 0.467D-03-0.302D-02
 Coeff-Com:  0.124D-01-0.358D-02-0.924D-02-0.308D-02 0.330D-01 0.921D-02
 Coeff-Com: -0.683D-01-0.515D-01 0.104D+00 0.187D+00-0.101D+00-0.783D+00
 Coeff-Com:  0.766D-01 0.160D+01
 Coeff:      0.441D-05-0.306D-04 0.382D-04-0.142D-03 0.467D-03-0.302D-02
 Coeff:      0.124D-01-0.358D-02-0.924D-02-0.308D-02 0.330D-01 0.921D-02
 Coeff:     -0.683D-01-0.515D-01 0.104D+00 0.187D+00-0.101D+00-0.783D+00
 Coeff:      0.766D-01 0.160D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.88D-08 MaxDP=6.48D-06 DE=-4.81D-10 OVMax= 2.36D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18140316105     Delta-E=       -0.000000000381 Rises=F Damp=F
 DIIS: error= 5.41D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18140316105     IErMin=20 ErrMin= 5.41D-07
 ErrMax= 5.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-11 BMatP= 8.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-04 0.180D-04-0.671D-03-0.124D-02-0.388D-02 0.140D-01
 Coeff-Com:  0.109D-02-0.930D-02-0.127D-01 0.179D-01 0.691D-01 0.384D-01
 Coeff-Com: -0.152D+00-0.474D-01 0.168D+00 0.376D+00-0.125D+00-0.116D+01
 Coeff-Com:  0.364D+00 0.146D+01
 Coeff:      0.695D-04 0.180D-04-0.671D-03-0.124D-02-0.388D-02 0.140D-01
 Coeff:      0.109D-02-0.930D-02-0.127D-01 0.179D-01 0.691D-01 0.384D-01
 Coeff:     -0.152D+00-0.474D-01 0.168D+00 0.376D+00-0.125D+00-0.116D+01
 Coeff:      0.364D+00 0.146D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.34D-08 MaxDP=5.96D-06 DE=-3.81D-10 OVMax= 2.22D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.33D-08    CP:  1.00D+00
 E= -2901.18140316133     Delta-E=       -0.000000000279 Rises=F Damp=F
 DIIS: error= 2.63D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18140316133     IErMin=20 ErrMin= 2.63D-07
 ErrMax= 2.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 3.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.385D-04-0.196D-04-0.257D-03 0.164D-02-0.427D-02 0.183D-02
 Coeff-Com:  0.168D-02-0.541D-03-0.682D-02 0.180D-01 0.427D-01-0.280D-01
 Coeff-Com: -0.641D-01-0.355D-01 0.170D+00 0.328D+00-0.422D+00-0.670D+00
 Coeff-Com:  0.547D+00 0.112D+01
 Coeff:     -0.385D-04-0.196D-04-0.257D-03 0.164D-02-0.427D-02 0.183D-02
 Coeff:      0.168D-02-0.541D-03-0.682D-02 0.180D-01 0.427D-01-0.280D-01
 Coeff:     -0.641D-01-0.355D-01 0.170D+00 0.328D+00-0.422D+00-0.670D+00
 Coeff:      0.547D+00 0.112D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=3.57D-06 DE=-2.79D-10 OVMax= 1.29D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.56D+00
 E= -2901.18140316127     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 9.31D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18140316133     IErMin=20 ErrMin= 9.31D-08
 ErrMax= 9.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 1.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.794D-04-0.170D-03 0.562D-03-0.254D-02 0.165D-02 0.459D-03
 Coeff-Com:  0.202D-02-0.379D-02-0.161D-01-0.903D-02 0.390D-01 0.932D-02
 Coeff-Com: -0.473D-01-0.909D-01 0.495D-01 0.308D+00-0.124D+00-0.433D+00
 Coeff-Com:  0.370D-01 0.128D+01
 Coeff:      0.794D-04-0.170D-03 0.562D-03-0.254D-02 0.165D-02 0.459D-03
 Coeff:      0.202D-02-0.379D-02-0.161D-01-0.903D-02 0.390D-01 0.932D-02
 Coeff:     -0.473D-01-0.909D-01 0.495D-01 0.308D+00-0.124D+00-0.433D+00
 Coeff:      0.370D-01 0.128D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.51D-06 DE= 6.37D-11 OVMax= 4.68D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.30D-09    CP:  1.00D+00  1.76D+00  1.62D+00
 E= -2901.18140316140     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 5.50D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18140316140     IErMin=20 ErrMin= 5.50D-08
 ErrMax= 5.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 3.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.786D-05-0.183D-03 0.413D-03-0.198D-03-0.775D-04 0.707D-03
 Coeff-Com: -0.203D-03-0.954D-02-0.117D-01 0.199D-01 0.151D-01-0.707D-02
 Coeff-Com: -0.588D-01-0.522D-01 0.172D+00 0.118D+00-0.256D+00-0.263D+00
 Coeff-Com:  0.400D+00 0.932D+00
 Coeff:      0.786D-05-0.183D-03 0.413D-03-0.198D-03-0.775D-04 0.707D-03
 Coeff:     -0.203D-03-0.954D-02-0.117D-01 0.199D-01 0.151D-01-0.707D-02
 Coeff:     -0.588D-01-0.522D-01 0.172D+00 0.118D+00-0.256D+00-0.263D+00
 Coeff:      0.400D+00 0.932D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.96D-09 MaxDP=9.35D-07 DE=-1.31D-10 OVMax= 1.64D-06

 Error on total polarization charges =  0.01224
 SCF Done:  E(UBHandHLYP) =  -2901.18140316     A.U. after   24 cycles
            NFock= 24  Conv=0.60D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896836266825D+03 PE=-1.078070080193D+04 EE= 3.018724185062D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Mar  9 06:06:06 2021, MaxMem=   805306368 cpu:      7127.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 Leave Link  701 at Tue Mar  9 06:06:24 2021, MaxMem=   805306368 cpu:        35.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 06:06:24 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 06:11:14 2021, MaxMem=   805306368 cpu:       579.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.53357261D+00-7.57595768D+00 7.21163901D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000460023   -0.000233474   -0.000206789
      2        6           0.000787788    0.000673369   -0.000421550
      3        1           0.000333543   -0.000507614   -0.000750581
      4        1           0.000554749    0.000178731   -0.000037952
      5        1           0.000142298   -0.000516914   -0.000525887
      6        1           0.000135188    0.000461812   -0.000331345
      7        6           0.000022676    0.000269770    0.000099823
      8        6           0.000195498    0.000031652   -0.000078171
      9        1          -0.000028170   -0.000182462   -0.000168532
     10        1          -0.000271870   -0.000303863   -0.000337699
     11        1           0.000485888   -0.000652260   -0.000261666
     12        1          -0.000192471   -0.000096772   -0.000060311
     13       29           0.000584778    0.000058842    0.000855480
     14       17          -0.000074668    0.000486062    0.000473725
     15        8          -0.003554557   -0.000377940   -0.009517708
     16        8          -0.009178031    0.001097289   -0.005183472
     17        1           0.000455652   -0.000976525   -0.000239890
     18        1           0.008112914   -0.000699959    0.003684938
     19        1           0.005022536    0.005656345    0.002510536
     20        1          -0.001767175   -0.005547814    0.010103257
     21        7          -0.000511410    0.000164857    0.000049277
     22        6          -0.001898549    0.000937647    0.000779565
     23        8           0.001987851    0.000648823    0.000120465
     24        8          -0.000168997   -0.000359225    0.000037243
     25        1          -0.000021762   -0.000091498    0.000368770
     26        1           0.000489266   -0.000473001   -0.001029264
     27        1          -0.000766110   -0.000387754    0.000298497
     28        1          -0.001554472    0.000598405   -0.000592066
     29        6          -0.000275070    0.000100448   -0.000176706
     30        7           0.000493725   -0.000053384    0.000237461
     31        8           0.000818145    0.000858105    0.000466573
     32        8           0.000180849   -0.000361300    0.000044066
     33        1          -0.000012709   -0.000100162   -0.000036188
     34        1          -0.000048480   -0.000020631   -0.000712696
     35        1          -0.000938863   -0.000279605    0.000538798
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010103257 RMS     0.002230401
 Leave Link  716 at Tue Mar  9 06:11:15 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  19 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   17   16   18   19
 DE= -1.98D-03 DEPred=-3.63D-03 R= 5.46D-01
 TightC=F SS=  1.41D+00  RLast= 3.51D-01 DXNew= 6.0000D-01 1.0539D+00
 Trust test= 5.46D-01 RLast= 3.51D-01 DXMaxT set to 6.00D-01
 ITU=  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00572  -0.00423  -0.00005   0.00021   0.00052
     Eigenvalues ---    0.00064   0.00141   0.00154   0.00181   0.00230
     Eigenvalues ---    0.00257   0.00387   0.00394   0.00416   0.00420
     Eigenvalues ---    0.00573   0.00622   0.00656   0.00762   0.00969
     Eigenvalues ---    0.01198   0.01459   0.01595   0.01750   0.01832
     Eigenvalues ---    0.01842   0.02041   0.02259   0.02747   0.02803
     Eigenvalues ---    0.03121   0.03669   0.04175   0.04320   0.04788
     Eigenvalues ---    0.04981   0.05067   0.05522   0.05724   0.05868
     Eigenvalues ---    0.06519   0.06839   0.07102   0.07459   0.08541
     Eigenvalues ---    0.08660   0.08776   0.09315   0.09977   0.11200
     Eigenvalues ---    0.11448   0.12102   0.12710   0.13290   0.13575
     Eigenvalues ---    0.14775   0.15494   0.16102   0.16983   0.17173
     Eigenvalues ---    0.17379   0.18106   0.19111   0.21875   0.22691
     Eigenvalues ---    0.24773   0.26214   0.28586   0.28760   0.31107
     Eigenvalues ---    0.31961   0.34222   0.48618   0.52485   0.53481
     Eigenvalues ---    0.54657   0.72197   0.73467   0.80186   0.81666
     Eigenvalues ---    0.83619   0.86781   0.88410   0.90568   0.93612
     Eigenvalues ---    0.94539   0.96002   0.96764   0.99887   1.05716
     Eigenvalues ---    1.11959   1.14857   1.16362   1.24774   1.28641
     Eigenvalues ---    1.31861   1.62977   1.89916   1.98389
 Eigenvalue     1 is  -5.72D-03 should be greater than     0.000000 Eigenvector:
                          X18       X16       Z3        Y18       X17
   1                    0.35763   0.33042   0.29009   0.28607   0.26960
                          Z5        Z4        Z1        Y16       Y17
   1                    0.20946   0.19658   0.19329   0.16744   0.16035
 Eigenvalue     2 is  -4.23D-03 should be greater than     0.000000 Eigenvector:
                          X27       Z20       Y3        Y4        Y5
   1                    0.24015  -0.22386   0.22262   0.20678   0.20170
                          X11       Y10       X25       Z19       Y1
   1                   -0.19468   0.19325  -0.17653  -0.17568   0.17111
 Eigenvalue     3 is  -4.96D-05 should be greater than     0.000000 Eigenvector:
                          X17       Z11       Z10       X18       Y15
   1                    0.31374  -0.28114  -0.25772   0.24332  -0.23716
                          Y19       Y20       Z7        Z9        X16
   1                   -0.23288  -0.21397  -0.20298  -0.19449   0.19205
 RFO step:  Lambda=-8.39433342D-03 EMin=-5.72248369D-03
 Quartic linear search produced a step of  0.19661.
 Maximum step size (   0.600) exceeded in Quadratic search.
    -- Step size scaled by   0.522
 TrRot=  0.005097  0.005850  0.005728 -0.834877  0.002061  0.835362
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.85704   0.00046   0.00039   0.01089   0.01717  -7.83987
    Y1       -3.19162  -0.00023  -0.00794  -0.04216  -0.04719  -3.23881
    Z1       -0.45732  -0.00021  -0.00449  -0.10203  -0.09490  -0.55222
    X2       -5.25558   0.00079  -0.00149  -0.02549  -0.01944  -5.27502
    Y2       -3.04718   0.00067   0.00185   0.01739   0.02145  -3.02573
    Z2        0.73781  -0.00042  -0.00125  -0.02895  -0.02180   0.71601
    X3       -9.18637   0.00033  -0.00449  -0.03861  -0.03615  -9.22252
    Y3       -2.16264  -0.00051  -0.01123  -0.04656  -0.05726  -2.21990
    Z3        0.71500  -0.00075  -0.00715  -0.15656  -0.14861   0.56639
    X4       -8.52326   0.00055   0.00693   0.04456   0.05823  -8.46503
    Y4       -5.12693   0.00018  -0.01034  -0.05356  -0.06119  -5.18813
    Z4       -0.53724  -0.00004  -0.00370  -0.09026  -0.08445  -0.62169
    X5       -7.87583   0.00014   0.00013   0.04877   0.05179  -7.82404
    Y5       -2.39245  -0.00052  -0.00982  -0.07592  -0.07992  -2.47237
    Z5       -2.34244  -0.00053  -0.00511  -0.11534  -0.10768  -2.45012
    X6       -5.29786   0.00014  -0.00172  -0.06319  -0.05437  -5.35223
    Y6       -3.88891   0.00046   0.00364   0.03711   0.04005  -3.84887
    Z6        2.60983  -0.00033  -0.00057  -0.02329  -0.01661   2.59322
    X7        6.22008   0.00002   0.00614   0.03312   0.04075   6.26083
    Y7        5.66581   0.00027  -0.00165   0.00203   0.01022   5.67603
    Z7       -0.59463   0.00010  -0.00444  -0.02465  -0.02335  -0.61799
    X8        4.47460   0.00020   0.00480   0.03502   0.04388   4.51847
    Y8        3.69502   0.00003   0.00126   0.00966   0.01812   3.71314
    Z8        0.55966  -0.00008  -0.00143  -0.01110  -0.00738   0.55228
    X9        6.57560  -0.00003   0.00368   0.01097   0.01356   6.58916
    Y9        5.29836  -0.00018  -0.00328   0.00677   0.01653   5.31488
    Z9       -2.57847  -0.00017  -0.00461  -0.02934  -0.02923  -2.60769
   X10        8.00133  -0.00027   0.00728   0.04355   0.05371   8.05504
   Y10        5.64327  -0.00030  -0.00418  -0.01257  -0.00755   5.63572
   Z10        0.41462  -0.00034  -0.00629  -0.04326  -0.04635   0.36827
   X11        5.45510   0.00049   0.00956   0.04895   0.05938   5.51448
   Y11        7.56078  -0.00065  -0.00031   0.00643   0.01526   7.57603
   Z11       -0.39102  -0.00026  -0.00446  -0.01098  -0.00576  -0.39679
   X12        4.08884  -0.00019   0.00797   0.05828   0.07274   4.16158
   Y12        4.24753  -0.00010   0.00234   0.00567   0.01206   4.25959
   Z12        2.50227  -0.00006  -0.00116  -0.00540  -0.00008   2.50219
   X13        2.72260   0.00058  -0.00179   0.00295   0.00728   2.72988
   Y13       -1.61885   0.00006   0.00060   0.01974   0.02724  -1.59162
   Z13        0.14305   0.00086   0.00570   0.03016   0.03538   0.17843
   X14        4.83148  -0.00007   0.00916   0.05946   0.07773   4.90922
   Y14       -5.12893   0.00049   0.00290   0.02602   0.03543  -5.09350
   Z14        1.15754   0.00047  -0.00252  -0.03175  -0.04311   1.11442
   X15        1.22415  -0.00355  -0.00712   0.03295   0.03742   1.26157
   Y15       -0.56150  -0.00038   0.00138  -0.09144  -0.09043  -0.65194
   Z15        4.42608  -0.00952   0.01475   0.03139   0.04913   4.47521
   X16        3.44529  -0.00918  -0.01399  -0.16487  -0.17848   3.26681
   Y16       -1.76607   0.00110  -0.00613  -0.05142  -0.04394  -1.81001
   Z16       -4.00711  -0.00518   0.00364  -0.04078  -0.03870  -4.04581
   X17        4.31846   0.00046  -0.01223  -0.14472  -0.15661   4.16185
   Y17       -3.22369  -0.00098  -0.00344  -0.07001  -0.05856  -3.28226
   Z17       -4.60871  -0.00024  -0.00135   0.02255   0.01615  -4.59256
   X18        1.95707   0.00811  -0.00847  -0.17162  -0.18111   1.77596
   Y18       -1.60185  -0.00070   0.00196  -0.12926  -0.11291  -1.71476
   Z18       -5.04248   0.00368  -0.01285   0.03035   0.01814  -5.02434
   X19       -0.08843   0.00502   0.00520   0.04117   0.05960  -0.02883
   Y19       -1.55238   0.00566  -0.01088  -0.04273  -0.05591  -1.60828
   Z19        5.18754   0.00251   0.02153   0.11045   0.13530   5.32284
   X20        0.64415  -0.00177  -0.00696  -0.00982  -0.00600   0.63815
   Y20        1.14785  -0.00555  -0.00978  -0.02951  -0.04002   1.10784
   Z20        4.30499   0.01010   0.00762   0.18695   0.20112   4.50611
   X21       -4.49671  -0.00051  -0.01088  -0.07674  -0.08091  -4.57761
   Y21       -0.35353   0.00016   0.00468   0.03061   0.03730  -0.31623
   Z21        1.08705   0.00005  -0.00169  -0.02971  -0.01982   1.06723
   X22       -3.06307  -0.00190   0.00466   0.02224   0.03328  -3.02979
   Y22       -4.33862   0.00094   0.00642   0.02625   0.03793  -4.30069
   Z22       -0.62231   0.00078   0.00403   0.04321   0.05058  -0.57173
   X23       -0.97861   0.00199   0.00382   0.01691   0.02686  -0.95175
   Y23       -3.44055   0.00065   0.00826   0.03513   0.04946  -3.39110
   Z23       -0.55103   0.00012   0.01161   0.09938   0.11286  -0.43817
   X24       -3.46976  -0.00017   0.01170   0.06339   0.08090  -3.38887
   Y24       -6.47213  -0.00036   0.00774   0.02734   0.04195  -6.43019
   Z24       -1.76672   0.00004   0.00121   0.02578   0.02757  -1.73915
   X25       -5.20002  -0.00002   0.01187   0.08041   0.09839  -5.10163
   Y25       -7.00030  -0.00009   0.00653  -0.00151   0.01101  -6.98929
   Z25       -1.75800   0.00037  -0.00787   0.05373   0.04796  -1.71005
   X26       -5.45533   0.00049  -0.01111  -0.08409  -0.08684  -5.54218
   Y26        0.46143  -0.00047   0.00018   0.00879   0.00829   0.46972
   Z26        2.53659  -0.00103   0.00075  -0.02355  -0.00867   2.52792
   X27       -4.81952  -0.00077  -0.01941  -0.10918  -0.12455  -4.94407
   Y27        0.69471  -0.00039   0.00439   0.02623   0.03486   0.72957
   Z27       -0.48947   0.00030  -0.00044  -0.02515  -0.01191  -0.50138
   X28       -2.61275  -0.00155  -0.01038  -0.07697  -0.08025  -2.69300
   Y28       -0.22043   0.00060   0.01224   0.06803   0.08267  -0.13775
   Z28        1.43968  -0.00059  -0.00525  -0.03648  -0.03248   1.40720
   X29        1.87361  -0.00028   0.00254   0.01571   0.02080   1.89441
   Y29        3.53174   0.00010   0.00301   0.01790   0.02860   3.56034
   Z29       -0.63447  -0.00018   0.00288   0.02982   0.04125  -0.59322
   X30        5.52409   0.00049   0.00233   0.02344   0.03111   5.55521
   Y30        1.12535  -0.00005   0.00027   0.00504   0.01297   1.13831
   Z30        0.60944   0.00024  -0.00180  -0.02951  -0.03152   0.57791
   X31        0.73824   0.00082   0.00078   0.00068   0.00493   0.74317
   Y31        1.52383   0.00086   0.00401   0.02563   0.03682   1.56065
   Z31       -0.71224   0.00047   0.00556   0.06862   0.08126  -0.63098
   X32        0.75089   0.00018   0.00238   0.01571   0.01852   0.76941
   Y32        5.53714  -0.00036   0.00364   0.01943   0.03147   5.56861
   Z32       -1.46165   0.00004   0.00432   0.03007   0.04755  -1.41409
   X33        1.77130  -0.00001   0.00364   0.02456   0.02802   1.79931
   Y33        7.02950  -0.00010   0.00291   0.01437   0.02607   7.05557
   Z33       -1.36419  -0.00004   0.00182   0.00953   0.02536  -1.33883
   X34        6.51869  -0.00005   0.00503   0.05966   0.07235   6.59104
   Y34        0.85087  -0.00002   0.00029   0.00635   0.01239   0.86325
   Z34        2.21141  -0.00071  -0.00345  -0.05100  -0.05652   2.15489
   X35        6.74701  -0.00094   0.00007  -0.00718  -0.00369   6.74332
   Y35        0.88371  -0.00028  -0.00151  -0.00221   0.00677   0.89048
   Z35       -0.83836   0.00054  -0.00357  -0.05487  -0.06068  -0.89904
         Item               Value     Threshold  Converged?
 Maximum Force            0.010103     0.000450     NO 
 RMS     Force            0.002230     0.000300     NO 
 Maximum Displacement     0.201120     0.001800     NO 
 RMS     Displacement     0.063219     0.001200     NO 
 Predicted change in Energy=-4.227619D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 06:11:15 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.148681   -1.713905   -0.292224
      2          6           0       -2.791420   -1.601148    0.378897
      3          1           0       -4.880347   -1.174719    0.299722
      4          1           0       -4.479502   -2.745439   -0.328986
      5          1           0       -4.140306   -1.308320   -1.296546
      6          1           0       -2.832277   -2.036733    1.372272
      7          6           0        3.313090    3.003626   -0.327024
      8          6           0        2.391074    1.964910    0.292253
      9          1           0        3.486834    2.812515   -1.379933
     10          1           0        4.262545    2.982295    0.194878
     11          1           0        2.918137    4.009064   -0.209971
     12          1           0        2.202213    2.254076    1.324102
     13         29           0        1.444589   -0.842247    0.094423
     14         17           0        2.597846   -2.695363    0.589727
     15          8           0        0.667594   -0.344991    2.368180
     16          8           0        1.728719   -0.957818   -2.140953
     17          1           0        2.202357   -1.736895   -2.430279
     18          1           0        0.939798   -0.907412   -2.658766
     19          1           0       -0.015254   -0.851066    2.816725
     20          1           0        0.337696    0.586243    2.384528
     21          7           0       -2.422369   -0.167343    0.564755
     22          6           0       -1.603297   -2.275828   -0.302545
     23          8           0       -0.503646   -1.794490   -0.231870
     24          8           0       -1.793311   -3.402709   -0.920318
     25          1           0       -2.699667   -3.698575   -0.904919
     26          1           0       -2.932793    0.248565    1.337716
     27          1           0       -2.616292    0.386070   -0.265317
     28          1           0       -1.425072   -0.072897    0.744658
     29          6           0        1.002477    1.884049   -0.313919
     30          7           0        2.939689    0.602370    0.305819
     31          8           0        0.393269    0.825859   -0.333900
     32          8           0        0.407156    2.946783   -0.748305
     33          1           0        0.952156    3.733648   -0.708480
     34          1           0        3.487827    0.456814    1.140318
     35          1           0        3.568409    0.471220   -0.475749
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518313   0.000000
     3  H    1.084646   2.133477   0.000000
     4  H    1.083908   2.158732   1.738710   0.000000
     5  H    1.083159   2.170795   1.764534   1.765372   0.000000
     6  H    2.146551   1.085449   2.467392   2.471821   3.060085
     7  C    8.828042   7.679017   9.218664   9.683813   8.665215
     8  C    7.526200   6.291464   7.920283   8.353331   7.476445
     9  H    8.942744   7.873396   9.419606   9.770254   8.669573
    10  H    9.645739   8.414287  10.044114  10.464452   9.552048
    11  H    9.093902   8.026225   9.378046  10.018111   8.903754
    12  H    7.661020   6.379070   7.935278   8.507242   7.732141
    13  Cu   5.673971   4.312845   6.336994   6.236688   5.774346
    14  Cl   6.874352   5.503266   7.636741   7.136904   7.133344
    15  O    5.669936   4.183295   5.978847   6.287246   6.121611
    16  O    6.207519   5.214899   7.048666   6.709756   5.939809
    17  H    6.701305   5.731292   7.611415   7.076711   6.457430
    18  H    5.669529   4.861136   6.534384   6.178594   5.274829
    19  H    5.243593   3.769977   5.487183   5.780455   5.843298
    20  H    5.708174   4.312609   5.888579   6.455127   6.098539
    21  N    2.471117   1.492159   2.669588   3.417185   2.778053
    22  C    2.606692   1.526825   3.509163   2.914411   2.891457
    23  O    3.646425   2.375779   4.452215   4.089153   3.820365
    24  O    2.965523   2.435119   3.997778   2.827950   3.168027
    25  H    2.532578   2.460854   3.546318   2.099519   2.818179
    26  H    2.826018   2.088243   2.626049   3.759557   3.289577
    27  H    2.599776   2.096358   2.807361   3.644442   2.501401
    28  H    3.344559   2.082364   3.653889   4.198183   3.614593
    29  C    6.283325   5.198100   6.658846   7.175269   6.132291
    30  N    7.481161   6.140557   8.019416   8.164264   7.506306
    31  O    5.203983   4.067024   5.675809   6.041365   5.102421
    32  O    6.533427   5.673195   6.785486   7.513764   6.251870
    33  H    7.474466   6.607329   7.689384   8.463185   7.190301
    34  H    8.067245   6.651609   8.567078   8.711579   8.200147
    35  H    8.022589   6.743334   8.642450   8.668178   7.953915
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.127629   0.000000
     8  C    6.668057   1.520706   0.000000
     9  H    8.427396   1.084125   2.171481   0.000000
    10  H    8.770028   1.083652   2.132360   1.763684   0.000000
    11  H    8.492492   1.086552   2.169928   1.767472   1.739422
    12  H    6.615093   2.126520   1.088117   3.045310   2.459760
    13  Cu   4.620744   4.296469   2.969023   4.438668   4.751640
    14  Cl   5.525613   5.816397   4.674333   5.916636   5.929834
    15  O    4.012844   5.047376   3.551831   5.653875   5.358894
    16  O    5.857431   4.636119   3.860252   4.229129   5.234584
    17  H    6.316394   5.303767   4.599039   4.842545   5.779843
    18  H    5.634996   5.134759   4.366343   4.686221   5.857795
    19  H    3.380512   5.984955   4.482533   6.580151   6.314136
    20  H    4.237144   4.695660   3.239553   5.389297   5.093140
    21  N    2.077193   6.614060   5.271621   6.897829   7.398993
    22  C    2.091070   7.214159   5.855992   7.277461   7.893250
    23  O    2.838041   6.131757   4.773594   6.202135   6.761388
    24  O    2.863793   8.213918   6.913084   8.168242   8.870475
    25  H    2.822216   9.022566   7.708692   8.994039   9.711642
    26  H    2.287768   7.026576   5.690553   7.427723   7.781533
    27  H    2.932290   6.481741   5.279899   6.661693   7.366856
    28  H    2.496153   5.750101   4.349746   6.079992   6.479617
    29  C    5.737692   2.567597   1.517294   2.858402   3.477508
    30  N    6.435664   2.511164   1.468904   2.832996   2.725124
    31  O    4.637844   3.642536   2.383428   3.822451   4.461067
    32  O    6.310801   2.936862   2.445968   3.146649   3.969241
    33  H    7.207549   2.500490   2.490057   2.779196   3.512729
    34  H    6.798182   2.944465   2.048521   3.449782   2.805727
    35  H    7.118553   2.549586   2.051112   2.511148   2.690180
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.438424   0.000000
    13  Cu   5.079293   3.416624   0.000000
    14  Cl   6.759545   5.019241   2.238161   0.000000
    15  O    5.538014   3.193791   2.453763   3.523210   0.000000
    16  O    5.460158   4.748375   2.256323   3.351277   4.672667
    17  H    6.201464   5.479346   2.783654   3.193041   5.226672
    18  H    5.837993   5.239460   2.799842   4.061847   5.065629
    19  H    6.433237   4.097193   3.089036   3.897338   0.961034
    20  H    5.010570   2.717093   2.917254   4.370185   0.988077
    21  N    6.823751   5.275096   3.953489   5.620860   3.582147
    22  C    7.742856   6.135790   3.391512   4.315294   4.002231
    23  O    6.737234   5.112104   2.192910   3.332543   3.198924
    24  O    8.811170   7.280168   4.250843   4.697109   5.120538
    25  H    9.562969   8.026894   5.131487   5.595002   5.770455
    26  H    7.125312   5.512762   4.679436   6.309846   3.791695
    27  H    6.615063   5.406819   4.257808   6.116662   4.272431
    28  H    6.036322   4.348304   3.041325   4.804706   2.662538
    29  C    2.862909   2.063831   2.791934   4.932828   3.503487
    30  N    3.445587   2.075790   2.089720   3.327537   3.211423
    31  O    4.064863   2.839200   2.017749   4.255849   2.957597
    32  O    2.779077   2.827886   4.017860   6.198649   4.540493
    33  H    2.046814   2.807698   4.671826   6.762087   5.116846
    34  H    3.842695   2.217371   2.637475   3.321360   3.178718
    35  H    3.606915   2.878287   2.561426   3.479149   4.143533
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.956558   0.000000
    18  H    0.945023   1.527843   0.000000
    19  H    5.256559   5.764854   5.558444   0.000000
    20  H    4.979864   5.661828   5.294180   1.541825   0.000000
    21  N    5.017693   5.729033   4.716244   3.366459   3.390785
    22  C    4.027310   4.393256   3.727153   3.779110   4.379414
    23  O    3.054189   3.486943   2.959773   3.228391   3.636109
    24  O    4.457817   4.584788   4.088837   4.861878   5.601333
    25  H    5.352582   5.495885   4.910425   5.400464   6.197233
    26  H    5.940218   6.671552   5.683758   3.450896   3.450498
    27  H    4.919671   5.693278   4.477440   4.218398   3.973385
    28  H    4.365345   5.099741   4.227567   2.624232   2.496195
    29  C    3.455675   4.362331   3.646161   4.279902   3.067222
    30  N    3.144412   3.674514   3.881723   4.141113   3.330414
    31  O    2.868862   3.772972   2.950919   3.592410   2.729534
    32  O    4.351081   5.290427   4.334557   5.226043   3.923215
    33  H    4.966375   5.869791   5.034204   5.863665   4.455381
    34  H    3.982760   4.383373   4.773531   4.097861   3.389415
    35  H    2.863479   3.249932   3.684533   5.042963   4.316472
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.422561   0.000000
    23  O    2.638886   1.202462   0.000000
    24  O    3.615072   1.299079   2.173376   0.000000
    25  H    3.834897   1.894489   2.983462   0.953549   0.000000
    26  H    1.015372   3.290984   3.540965   4.441727   4.545731
    27  H    1.016313   2.848376   3.036319   3.932069   4.135259
    28  H    1.017785   2.445671   2.183236   3.741042   4.182253
    29  C    4.087768   4.908642   3.975775   6.011153   6.724645
    30  N    5.423207   5.412287   4.229729   6.320234   7.194884
    31  O    3.117988   3.688865   2.771479   4.796436   5.510247
    32  O    4.407734   5.613937   4.855506   6.722179   7.337415
    33  H    5.312841   6.542854   5.736448   7.649187   8.283257
    34  H    5.970867   5.955563   4.783631   6.858028   7.728863
    35  H    6.113905   5.858568   4.666321   6.629706   7.540568
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.639755   0.000000
    28  H    1.651750   1.627792   0.000000
    29  C    4.570455   3.916860   3.292904   0.000000
    30  N    5.972942   5.589446   4.438435   2.404072   0.000000
    31  O    3.766996   3.042297   2.297262   1.221188   2.635041
    32  O    4.773586   3.991462   3.834640   1.293252   3.608486
    33  H    5.605850   4.912891   4.717267   1.891885   3.844996
    34  H    6.427028   6.264270   4.957188   3.213840   1.008975
    35  H    6.753063   6.188866   5.169169   2.933647   1.011602
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161074   0.000000
    33  H    2.984611   0.958002   0.000000
    34  H    3.447579   4.388322   4.537105   0.000000
    35  H    3.198032   4.024453   4.188363   1.618139   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.66D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.547236   -1.633425   -0.175695
      2          6           0        3.359178   -0.925516    0.450927
      3          1           0        4.840464   -2.460901    0.461295
      4          1           0        5.404109   -0.972665   -0.239113
      5          1           0        4.318801   -2.013525   -1.163913
      6          1           0        3.631458   -0.539614    1.428241
      7          6           0       -4.273834   -1.304619   -0.297874
      8          6           0       -2.930792   -0.938766    0.314444
      9          1           0       -4.300465   -1.102335   -1.362628
     10          1           0       -5.048626   -0.724230    0.189105
     11          1           0       -4.518284   -2.349870   -0.129676
     12          1           0       -2.947032   -1.231409    1.362344
     13         29           0       -0.560074    0.828335    0.045832
     14         17           0       -0.465838    3.031098    0.430956
     15          8           0       -0.219202    0.094867    2.362464
     16          8           0       -0.710996    0.970951   -2.200916
     17          1           0       -0.658157    1.865521   -2.535516
     18          1           0       -0.085031    0.457522   -2.688385
     19          1           0        0.626565    0.148547    2.815656
     20          1           0       -0.474472   -0.857613    2.425039
     21          7           0        2.241905   -1.888426    0.676856
     22          6           0        2.767074    0.266907   -0.296560
     23          8           0        1.587560    0.495349   -0.246815
     24          8           0        3.566488    1.056348   -0.948730
     25          1           0        4.480990    0.788721   -0.912426
     26          1           0        2.421081   -2.480221    1.482248
     27          1           0        2.095168   -2.495748   -0.124717
     28          1           0        1.364880   -1.393658    0.824906
     29          6           0       -1.735475   -1.687361   -0.245025
     30          7           0       -2.611935    0.494002    0.258002
     31          8           0       -0.634159   -1.161081   -0.282869
     32          8           0       -1.842767   -2.920899   -0.618354
     33          1           0       -2.737738   -3.259000   -0.568520
     34          1           0       -2.988086    0.965778    1.066685
     35          1           0       -3.049737    0.917683   -0.549564
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4942169      0.2793015      0.2168528
 Leave Link  202 at Tue Mar  9 06:11:16 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1961.7165981173 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2650
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       7.28%
 GePol: Cavity surface area                          =    349.903 Ang**2
 GePol: Cavity volume                                =    367.246 Ang**3
 Leave Link  301 at Tue Mar  9 06:11:16 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.19D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 06:11:19 2021, MaxMem=   805306368 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 06:11:20 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.003613    0.001890   -0.002674 Ang=   0.56 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.76951950619    
 Leave Link  401 at Tue Mar  9 06:11:44 2021, MaxMem=   805306368 cpu:        47.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21067500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.22D-15 for   2625.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.73D-15 for   1417   1181.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.44D-15 for   2625.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.10D-07 for   2377   2161.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.55D-15 for    661.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.95D-15 for   1898   1089.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     62.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.46D-16 for   2600   1470.
 E= -2901.17718807230    
 DIIS: error= 1.46D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17718807230     IErMin= 1 ErrMin= 1.46D-03
 ErrMax= 1.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 1.73D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.426 Goal=   None    Shift=    0.000
 Gap=     0.425 Goal=   None    Shift=    0.000
 GapD=    0.425 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.47D-04 MaxDP=8.45D-02              OVMax= 1.04D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.43D-04    CP:  9.94D-01
 E= -2901.18236095644     Delta-E=       -0.005172884136 Rises=F Damp=F
 DIIS: error= 4.44D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18236095644     IErMin= 2 ErrMin= 4.44D-04
 ErrMax= 4.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-04 BMatP= 1.73D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03
 Coeff-Com: -0.606D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.603D-01 0.106D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.27D-05 MaxDP=7.02D-03 DE=-5.17D-03 OVMax= 4.16D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.56D-05    CP:  9.93D-01  1.07D+00
 E= -2901.18249485424     Delta-E=       -0.000133897802 Rises=F Damp=F
 DIIS: error= 4.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18249485424     IErMin= 3 ErrMin= 4.34D-04
 ErrMax= 4.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-04 BMatP= 6.66D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03
 Coeff-Com: -0.612D-01 0.527D+00 0.535D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.609D-01 0.524D+00 0.537D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=1.80D-03 DE=-1.34D-04 OVMax= 2.18D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  9.93D-01  1.08D+00  8.52D-01
 E= -2901.18258479608     Delta-E=       -0.000089941834 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18258479608     IErMin= 4 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 5.34D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com: -0.573D-02-0.582D-03 0.998D-01 0.907D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.572D-02-0.581D-03 0.997D-01 0.907D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.09D-06 MaxDP=6.89D-04 DE=-8.99D-05 OVMax= 7.21D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.60D-06    CP:  9.93D-01  1.08D+00  9.10D-01  1.03D+00
 E= -2901.18258967034     Delta-E=       -0.000004874267 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18258967034     IErMin= 5 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 1.21D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com:  0.187D-02-0.396D-01 0.654D-02 0.401D+00 0.630D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.187D-02-0.395D-01 0.654D-02 0.401D+00 0.630D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.61D-06 MaxDP=2.12D-04 DE=-4.87D-06 OVMax= 4.88D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  9.93D-01  1.08D+00  9.22D-01  1.07D+00  1.09D+00
 E= -2901.18259132872     Delta-E=       -0.000001658378 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18259132872     IErMin= 6 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 3.92D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com:  0.202D-02-0.177D-01-0.197D-01-0.241D-01 0.329D+00 0.730D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.202D-02-0.176D-01-0.197D-01-0.241D-01 0.329D+00 0.731D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=1.80D-04 DE=-1.66D-06 OVMax= 5.89D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.88D-06    CP:  9.93D-01  1.08D+00  9.30D-01  1.08D+00  1.14D+00
                    CP:  1.36D+00
 E= -2901.18259291724     Delta-E=       -0.000001588524 Rises=F Damp=F
 DIIS: error= 9.66D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18259291724     IErMin= 7 ErrMin= 9.66D-05
 ErrMax= 9.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 1.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.765D-03 0.145D-01-0.310D-03-0.128D+00-0.265D+00-0.173D-01
 Coeff-Com:  0.140D+01
 Coeff:     -0.765D-03 0.145D-01-0.310D-03-0.128D+00-0.265D+00-0.173D-01
 Coeff:      0.140D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=3.21D-04 DE=-1.59D-06 OVMax= 1.04D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  9.93D-01  1.08D+00  9.31D-01  1.10D+00  1.32D+00
                    CP:  1.92D+00  1.84D+00
 E= -2901.18259529249     Delta-E=       -0.000002375241 Rises=F Damp=F
 DIIS: error= 8.26D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18259529249     IErMin= 8 ErrMin= 8.26D-05
 ErrMax= 8.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-07 BMatP= 9.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-02 0.258D-01 0.162D-01-0.739D-01-0.445D+00-0.643D+00
 Coeff-Com:  0.914D+00 0.121D+01
 Coeff:     -0.227D-02 0.258D-01 0.162D-01-0.739D-01-0.445D+00-0.643D+00
 Coeff:      0.914D+00 0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.19D-06 MaxDP=4.74D-04 DE=-2.38D-06 OVMax= 1.53D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.93D-01  1.08D+00  9.28D-01  1.10D+00  1.51D+00
                    CP:  2.88D+00  3.00D+00  2.30D+00
 E= -2901.18259819071     Delta-E=       -0.000002898227 Rises=F Damp=F
 DIIS: error= 6.22D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18259819071     IErMin= 9 ErrMin= 6.22D-05
 ErrMax= 6.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 7.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-03-0.384D-02 0.114D-01 0.138D+00 0.131D+00-0.453D+00
 Coeff-Com: -0.145D+01 0.711D+00 0.191D+01
 Coeff:     -0.444D-03-0.384D-02 0.114D-01 0.138D+00 0.131D+00-0.453D+00
 Coeff:     -0.145D+01 0.711D+00 0.191D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.54D-06 MaxDP=9.78D-04 DE=-2.90D-06 OVMax= 3.13D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.15D-06    CP:  9.93D-01  1.07D+00  9.27D-01  1.11D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18260195810     Delta-E=       -0.000003767393 Rises=F Damp=F
 DIIS: error= 2.16D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18260195810     IErMin=10 ErrMin= 2.16D-05
 ErrMax= 2.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 4.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.966D-03-0.154D-01-0.364D-02 0.102D+00 0.273D+00 0.151D+00
 Coeff-Com: -0.117D+01-0.245D+00 0.856D+00 0.106D+01
 Coeff:      0.966D-03-0.154D-01-0.364D-02 0.102D+00 0.273D+00 0.151D+00
 Coeff:     -0.117D+01-0.245D+00 0.856D+00 0.106D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.92D-06 MaxDP=5.63D-04 DE=-3.77D-06 OVMax= 1.80D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.84D-06    CP:  9.93D-01  1.07D+00  9.25D-01  1.12D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
 E= -2901.18260283125     Delta-E=       -0.000000873147 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18260283125     IErMin=11 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-03-0.305D-02-0.256D-02 0.324D-02 0.331D-01 0.113D+00
 Coeff-Com: -0.574D-01-0.143D+00-0.114D+00 0.237D+00 0.933D+00
 Coeff:      0.287D-03-0.305D-02-0.256D-02 0.324D-02 0.331D-01 0.113D+00
 Coeff:     -0.574D-01-0.143D+00-0.114D+00 0.237D+00 0.933D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.04D-04 DE=-8.73D-07 OVMax= 3.46D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.29D-07    CP:  9.93D-01  1.07D+00  9.24D-01  1.12D+00  2.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.24D+00
 E= -2901.18260291831     Delta-E=       -0.000000087060 Rises=F Damp=F
 DIIS: error= 9.67D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18260291831     IErMin=12 ErrMin= 9.67D-06
 ErrMax= 9.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 3.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-03 0.281D-02 0.361D-03-0.215D-01-0.501D-01-0.138D-01
 Coeff-Com:  0.237D+00 0.348D-01-0.203D+00-0.203D+00 0.154D+00 0.106D+01
 Coeff:     -0.158D-03 0.281D-02 0.361D-03-0.215D-01-0.501D-01-0.138D-01
 Coeff:      0.237D+00 0.348D-01-0.203D+00-0.203D+00 0.154D+00 0.106D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.02D-07 MaxDP=5.46D-05 DE=-8.71D-08 OVMax= 1.76D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  9.93D-01  1.07D+00  9.24D-01  1.12D+00  2.01D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.34D+00  1.70D+00
 E= -2901.18260296762     Delta-E=       -0.000000049310 Rises=F Damp=F
 DIIS: error= 8.52D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18260296762     IErMin=13 ErrMin= 8.52D-06
 ErrMax= 8.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-03 0.156D-02 0.115D-02-0.201D-02-0.140D-01-0.513D-01
 Coeff-Com:  0.173D-01 0.718D-01 0.603D-01-0.118D+00-0.476D+00 0.502D-01
 Coeff-Com:  0.146D+01
 Coeff:     -0.144D-03 0.156D-02 0.115D-02-0.201D-02-0.140D-01-0.513D-01
 Coeff:      0.173D-01 0.718D-01 0.603D-01-0.118D+00-0.476D+00 0.502D-01
 Coeff:      0.146D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.63D-07 MaxDP=6.78D-05 DE=-4.93D-08 OVMax= 2.13D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  9.93D-01  1.07D+00  9.24D-01  1.12D+00  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.42D+00  2.65D+00  2.21D+00
 E= -2901.18260302716     Delta-E=       -0.000000059542 Rises=F Damp=F
 DIIS: error= 7.23D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18260302716     IErMin=14 ErrMin= 7.23D-06
 ErrMax= 7.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-03-0.460D-02-0.591D-03 0.367D-01 0.841D-01 0.164D-01
 Coeff-Com: -0.408D+00-0.529D-01 0.372D+00 0.334D+00-0.370D+00-0.197D+01
 Coeff-Com:  0.272D+00 0.269D+01
 Coeff:      0.246D-03-0.460D-02-0.591D-03 0.367D-01 0.841D-01 0.164D-01
 Coeff:     -0.408D+00-0.529D-01 0.372D+00 0.334D+00-0.370D+00-0.197D+01
 Coeff:      0.272D+00 0.269D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=1.93D-04 DE=-5.95D-08 OVMax= 6.14D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  9.93D-01  1.07D+00  9.24D-01  1.12D+00  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18260315067     Delta-E=       -0.000000123507 Rises=F Damp=F
 DIIS: error= 4.18D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18260315067     IErMin=15 ErrMin= 4.18D-06
 ErrMax= 4.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 1.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.140D-02-0.478D-03 0.600D-02 0.170D-01 0.149D-01
 Coeff-Com: -0.210D-01-0.652D-01 0.560D-02 0.107D+00 0.250D+00-0.422D+00
 Coeff-Com: -0.954D+00 0.582D+00 0.148D+01
 Coeff:      0.104D-03-0.140D-02-0.478D-03 0.600D-02 0.170D-01 0.149D-01
 Coeff:     -0.210D-01-0.652D-01 0.560D-02 0.107D+00 0.250D+00-0.422D+00
 Coeff:     -0.954D+00 0.582D+00 0.148D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.60D-04 DE=-1.24D-07 OVMax= 5.05D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  9.93D-01  1.07D+00  9.24D-01  1.12D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2901.18260319711     Delta-E=       -0.000000046441 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18260319711     IErMin=16 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 4.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-04 0.564D-03 0.494D-04-0.547D-02-0.127D-01-0.649D-03
 Coeff-Com:  0.776D-01-0.632D-02-0.739D-01-0.388D-01 0.140D+00 0.301D+00
 Coeff-Com: -0.282D+00-0.412D+00 0.311D+00 0.100D+01
 Coeff:     -0.228D-04 0.564D-03 0.494D-04-0.547D-02-0.127D-01-0.649D-03
 Coeff:      0.776D-01-0.632D-02-0.739D-01-0.388D-01 0.140D+00 0.301D+00
 Coeff:     -0.282D+00-0.412D+00 0.311D+00 0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=4.23D-05 DE=-4.64D-08 OVMax= 1.30D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.60D-08    CP:  9.93D-01  1.07D+00  9.24D-01  1.12D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.29D+00
 E= -2901.18260320191     Delta-E=       -0.000000004801 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18260320191     IErMin=17 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-04 0.343D-03 0.696D-04-0.218D-02-0.504D-02-0.190D-02
 Coeff-Com:  0.183D-01 0.890D-02-0.161D-01-0.249D-01-0.112D-01 0.156D+00
 Coeff-Com:  0.126D+00-0.226D+00-0.251D+00 0.283D+00 0.946D+00
 Coeff:     -0.207D-04 0.343D-03 0.696D-04-0.218D-02-0.504D-02-0.190D-02
 Coeff:      0.183D-01 0.890D-02-0.161D-01-0.249D-01-0.112D-01 0.156D+00
 Coeff:      0.126D+00-0.226D+00-0.251D+00 0.283D+00 0.946D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.47D-05 DE=-4.80D-09 OVMax= 4.20D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.75D-08    CP:  9.93D-01  1.07D+00  9.24D-01  1.12D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.40D+00  1.57D+00
 E= -2901.18260320336     Delta-E=       -0.000000001446 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18260320336     IErMin=18 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 6.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-04-0.330D-03-0.642D-04 0.265D-02 0.780D-02-0.135D-03
 Coeff-Com: -0.367D-01-0.221D-02 0.380D-01 0.218D-01-0.586D-01-0.171D+00
 Coeff-Com:  0.115D+00 0.243D+00-0.124D+00-0.601D+00-0.120D+00 0.169D+01
 Coeff:      0.153D-04-0.330D-03-0.642D-04 0.265D-02 0.780D-02-0.135D-03
 Coeff:     -0.367D-01-0.221D-02 0.380D-01 0.218D-01-0.586D-01-0.171D+00
 Coeff:      0.115D+00 0.243D+00-0.124D+00-0.601D+00-0.120D+00 0.169D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=1.44D-05 DE=-1.45D-09 OVMax= 3.57D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.12D-08    CP:  9.93D-01  1.07D+00  9.24D-01  1.12D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.48D+00  2.45D+00  2.30D+00
 E= -2901.18260320479     Delta-E=       -0.000000001432 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18260320479     IErMin=19 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-10 BMatP= 4.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-04-0.329D-03-0.606D-04 0.227D-02 0.513D-02 0.213D-02
 Coeff-Com: -0.219D-01-0.625D-02 0.193D-01 0.230D-01-0.619D-02-0.163D+00
 Coeff-Com: -0.757D-01 0.242D+00 0.176D+00-0.381D+00-0.798D+00 0.470D+00
 Coeff-Com:  0.151D+01
 Coeff:      0.194D-04-0.329D-03-0.606D-04 0.227D-02 0.513D-02 0.213D-02
 Coeff:     -0.219D-01-0.625D-02 0.193D-01 0.230D-01-0.619D-02-0.163D+00
 Coeff:     -0.757D-01 0.242D+00 0.176D+00-0.381D+00-0.798D+00 0.470D+00
 Coeff:      0.151D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.55D-05 DE=-1.43D-09 OVMax= 4.12D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.19D-08    CP:  9.93D-01  1.07D+00  9.24D-01  1.12D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  2.16D+00
 E= -2901.18260320630     Delta-E=       -0.000000001513 Rises=F Damp=F
 DIIS: error= 8.40D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18260320630     IErMin=20 ErrMin= 8.40D-07
 ErrMax= 8.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 2.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.605D-06 0.335D-04-0.588D-06-0.326D-03-0.257D-02 0.350D-02
 Coeff-Com:  0.589D-02 0.190D-02-0.133D-01-0.207D-02 0.268D-01 0.403D-01
 Coeff-Com: -0.973D-01-0.545D-01 0.141D+00 0.246D+00-0.180D+00-0.891D+00
 Coeff-Com:  0.426D+00 0.135D+01
 Coeff:      0.605D-06 0.335D-04-0.588D-06-0.326D-03-0.257D-02 0.350D-02
 Coeff:      0.589D-02 0.190D-02-0.133D-01-0.207D-02 0.268D-01 0.403D-01
 Coeff:     -0.973D-01-0.545D-01 0.141D+00 0.246D+00-0.180D+00-0.891D+00
 Coeff:      0.426D+00 0.135D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.30D-05 DE=-1.51D-09 OVMax= 3.65D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18260320719     Delta-E=       -0.000000000883 Rises=F Damp=F
 DIIS: error= 5.49D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18260320719     IErMin=20 ErrMin= 5.49D-07
 ErrMax= 5.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-11 BMatP= 1.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.704D-04-0.358D-04-0.835D-03-0.152D-02 0.165D-02 0.553D-02
 Coeff-Com:  0.237D-02-0.889D-02-0.818D-02 0.906D-02 0.961D-01 0.212D-01
 Coeff-Com: -0.148D+00-0.736D-01 0.271D+00 0.457D+00-0.419D+00-0.954D+00
 Coeff-Com:  0.187D+00 0.156D+01
 Coeff:      0.704D-04-0.358D-04-0.835D-03-0.152D-02 0.165D-02 0.553D-02
 Coeff:      0.237D-02-0.889D-02-0.818D-02 0.906D-02 0.961D-01 0.212D-01
 Coeff:     -0.148D+00-0.736D-01 0.271D+00 0.457D+00-0.419D+00-0.954D+00
 Coeff:      0.187D+00 0.156D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.58D-08 MaxDP=1.18D-05 DE=-8.83D-10 OVMax= 3.53D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.58D-08    CP:  1.00D+00
 E= -2901.18260320758     Delta-E=       -0.000000000392 Rises=F Damp=F
 DIIS: error= 2.57D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18260320758     IErMin=20 ErrMin= 2.57D-07
 ErrMax= 2.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 7.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-04-0.147D-03 0.933D-03-0.116D-02-0.383D-03-0.101D-02
 Coeff-Com:  0.291D-02-0.159D-02-0.511D-02 0.212D-01 0.455D-01-0.376D-01
 Coeff-Com: -0.855D-01 0.891D-02 0.260D+00 0.206D+00-0.584D+00-0.507D+00
 Coeff-Com:  0.692D+00 0.986D+00
 Coeff:     -0.151D-04-0.147D-03 0.933D-03-0.116D-02-0.383D-03-0.101D-02
 Coeff:      0.291D-02-0.159D-02-0.511D-02 0.212D-01 0.455D-01-0.376D-01
 Coeff:     -0.855D-01 0.891D-02 0.260D+00 0.206D+00-0.584D+00-0.507D+00
 Coeff:      0.692D+00 0.986D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.82D-08 MaxDP=5.60D-06 DE=-3.92D-10 OVMax= 1.72D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00  1.48D+00
 E= -2901.18260320777     Delta-E=       -0.000000000191 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18260320777     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-12 BMatP= 2.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.709D-04 0.290D-03-0.111D-02 0.172D-02-0.152D-02 0.100D-02
 Coeff-Com:  0.370D-03-0.108D-02-0.178D-01 0.553D-02 0.281D-01-0.555D-02
 Coeff-Com: -0.727D-01-0.516D-01 0.178D+00 0.122D+00-0.211D+00-0.319D+00
 Coeff-Com:  0.332D+00 0.101D+01
 Coeff:     -0.709D-04 0.290D-03-0.111D-02 0.172D-02-0.152D-02 0.100D-02
 Coeff:      0.370D-03-0.108D-02-0.178D-01 0.553D-02 0.281D-01-0.555D-02
 Coeff:     -0.727D-01-0.516D-01 0.178D+00 0.122D+00-0.211D+00-0.319D+00
 Coeff:      0.332D+00 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.00D-06 DE=-1.91D-10 OVMax= 6.63D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.00D-09    CP:  1.00D+00  1.67D+00  1.49D+00
 E= -2901.18260320778     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 5.35D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18260320778     IErMin=20 ErrMin= 5.35D-08
 ErrMax= 5.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 8.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-03-0.136D-03 0.115D-02-0.560D-03-0.632D-03 0.773D-03
 Coeff-Com:  0.152D-02-0.141D-01-0.104D-01 0.227D-01 0.204D-01-0.305D-01
 Coeff-Com: -0.870D-01 0.126D-01 0.206D+00 0.534D-01-0.327D+00-0.133D+00
 Coeff-Com:  0.434D+00 0.850D+00
 Coeff:     -0.165D-03-0.136D-03 0.115D-02-0.560D-03-0.632D-03 0.773D-03
 Coeff:      0.152D-02-0.141D-01-0.104D-01 0.227D-01 0.204D-01-0.305D-01
 Coeff:     -0.870D-01 0.126D-01 0.206D+00 0.534D-01-0.327D+00-0.133D+00
 Coeff:      0.434D+00 0.850D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.70D-09 MaxDP=1.08D-06 DE=-1.18D-11 OVMax= 2.02D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.86D-09    CP:  1.00D+00  1.73D+00  1.79D+00  1.34D+00
 E= -2901.18260320771     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 4.64D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18260320778     IErMin=20 ErrMin= 4.64D-08
 ErrMax= 4.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-13 BMatP= 2.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-03-0.172D-03-0.259D-04-0.274D-03 0.165D-03 0.853D-03
 Coeff-Com:  0.206D-02-0.288D-02-0.354D-02 0.325D-02 0.133D-01 0.540D-02
 Coeff-Com: -0.377D-01-0.113D-01 0.496D-01 0.383D-01-0.870D-01-0.173D+00
 Coeff-Com:  0.111D+00 0.109D+01
 Coeff:      0.259D-03-0.172D-03-0.259D-04-0.274D-03 0.165D-03 0.853D-03
 Coeff:      0.206D-02-0.288D-02-0.354D-02 0.325D-02 0.133D-01 0.540D-02
 Coeff:     -0.377D-01-0.113D-01 0.496D-01 0.383D-01-0.870D-01-0.173D+00
 Coeff:      0.111D+00 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.73D-09 MaxDP=4.27D-07 DE= 7.37D-11 OVMax= 7.91D-07

 Error on total polarization charges =  0.01226
 SCF Done:  E(UBHandHLYP) =  -2901.18260321     A.U. after   25 cycles
            NFock= 25  Conv=0.37D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896798314169D+03 PE=-1.077639727300D+04 EE= 3.016699757509D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Mar  9 07:13:21 2021, MaxMem=   805306368 cpu:      7391.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 Leave Link  701 at Tue Mar  9 07:13:40 2021, MaxMem=   805306368 cpu:        36.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 07:13:41 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 07:18:29 2021, MaxMem=   805306368 cpu:       575.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.68884677D+00-7.61910994D+00 8.68168909D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000827324   -0.000011475    0.000678191
      2        6           0.000234327    0.000259377   -0.000587954
      3        1           0.000453389   -0.000658495   -0.000848072
      4        1           0.000580249    0.000188947    0.000245785
      5        1           0.000439474   -0.000151283   -0.000656702
      6        1          -0.000083024    0.000009753    0.000200575
      7        6           0.000009573    0.000323436    0.000008452
      8        6          -0.000278381   -0.000145166    0.000001949
      9        1          -0.000042070   -0.000187086   -0.000174923
     10        1          -0.000357619   -0.000278362   -0.000424616
     11        1           0.000302950   -0.000507751   -0.000276532
     12        1          -0.000228673   -0.000375250    0.000282612
     13       29           0.000637894    0.000088477    0.000672353
     14       17          -0.000429466    0.000872654    0.000208989
     15        8          -0.018792780    0.028739798   -0.003883351
     16        8           0.009520835   -0.002183648    0.006794350
     17        1          -0.001773893    0.001698880   -0.000011689
     18        1          -0.007802441    0.000031431   -0.007013907
     19        1           0.007219983    0.001451518   -0.000210889
     20        1           0.011780110   -0.030042594    0.005281814
     21        7           0.000095213    0.000247216   -0.000529421
     22        6           0.000799697    0.002085595    0.000412914
     23        8          -0.000576442    0.000642179    0.000300929
     24        8           0.002673081    0.000659761    0.001466177
     25        1          -0.003866189   -0.001854746   -0.000897516
     26        1           0.000469015   -0.000412145   -0.000884397
     27        1          -0.000235208   -0.000488535    0.000264541
     28        1          -0.001264825    0.000408426   -0.000709031
     29        6          -0.000839905   -0.000386577    0.000482890
     30        7           0.000718356   -0.000688539    0.000019079
     31        8           0.001163170    0.001607439   -0.000116549
     32        8           0.000325968   -0.000393714    0.000258644
     33        1          -0.000026506   -0.000125645   -0.000088286
     34        1          -0.000523243   -0.000275024   -0.001104533
     35        1          -0.001129943   -0.000148852    0.000838124
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.030042594 RMS     0.005006426
 Leave Link  716 at Tue Mar  9 07:18:29 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  20 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   20
 DE= -1.20D-03 DEPred=-4.23D-03 R= 2.84D-01
 Trust test= 2.84D-01 RLast= 6.48D-01 DXMaxT set to 6.00D-01
 ITU=  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00571  -0.00424  -0.00005   0.00021   0.00052
     Eigenvalues ---    0.00065   0.00141   0.00154   0.00181   0.00230
     Eigenvalues ---    0.00257   0.00388   0.00394   0.00416   0.00421
     Eigenvalues ---    0.00574   0.00622   0.00655   0.00761   0.00969
     Eigenvalues ---    0.01198   0.01459   0.01595   0.01749   0.01832
     Eigenvalues ---    0.01843   0.02042   0.02259   0.02747   0.02802
     Eigenvalues ---    0.03120   0.03668   0.04175   0.04321   0.04787
     Eigenvalues ---    0.04981   0.05065   0.05522   0.05724   0.05868
     Eigenvalues ---    0.06521   0.06837   0.07101   0.07459   0.08540
     Eigenvalues ---    0.08659   0.08781   0.09310   0.09975   0.11202
     Eigenvalues ---    0.11447   0.12098   0.12710   0.13290   0.13576
     Eigenvalues ---    0.14772   0.15494   0.16104   0.16981   0.17175
     Eigenvalues ---    0.17380   0.18114   0.19102   0.21878   0.22691
     Eigenvalues ---    0.24774   0.26207   0.28583   0.28763   0.31113
     Eigenvalues ---    0.31961   0.34223   0.48626   0.52491   0.53478
     Eigenvalues ---    0.54655   0.72187   0.73460   0.80178   0.81646
     Eigenvalues ---    0.83598   0.86797   0.88413   0.90572   0.93617
     Eigenvalues ---    0.94540   0.96031   0.96766   0.99886   1.05725
     Eigenvalues ---    1.11955   1.14842   1.16322   1.24776   1.28596
     Eigenvalues ---    1.31863   1.62974   1.89994   1.98386
 Eigenvalue     1 is  -5.71D-03 should be greater than     0.000000 Eigenvector:
                          X18       X16       Z3        Y18       X17
   1                    0.35841   0.33083   0.29007   0.28667   0.27029
                          Z5        Z4        Z1        Y16       Y17
   1                    0.20946   0.19570   0.19307   0.16701   0.16022
 Eigenvalue     2 is  -4.24D-03 should be greater than     0.000000 Eigenvector:
                          X27       Y3        Z20       Y4        Y5
   1                    0.24000   0.22376  -0.22334   0.20753   0.20182
                          X11       Y10       X25       Z19       Y1
   1                   -0.19407   0.19317  -0.17589  -0.17532   0.17184
 Eigenvalue     3 is  -4.86D-05 should be greater than     0.000000 Eigenvector:
                          X17       Z11       Z10       X18       Y15
   1                    0.31496  -0.28180  -0.25829   0.24279  -0.23507
                          Y19       Y20       Z7        Z9        X16
   1                   -0.23095  -0.21209  -0.20354  -0.19504   0.19191
 RFO step:  Lambda=-5.93897470D-03 EMin=-5.71169325D-03
 I=     1 Eig=   -5.71D-03 Dot1=  5.23D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -4.24D-03 Dot1= -2.86D-04
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  8.09D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.99D-04.
 Quartic linear search produced a step of -0.21761.
 TrRot= -0.005730  0.003831 -0.004163  2.778799  0.001833 -2.779062
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.83987   0.00083  -0.00374  -0.00033  -0.00992  -7.84979
    Y1       -3.23881  -0.00001   0.01027  -0.04357  -0.02768  -3.26649
    Z1       -0.55222   0.00068   0.02065   0.10655   0.11172  -0.44050
    X2       -5.27502   0.00023   0.00423   0.03636   0.03279  -5.24223
    Y2       -3.02573   0.00026  -0.00467  -0.02476  -0.02374  -3.04947
    Z2        0.71601  -0.00059   0.00474   0.02383   0.01742   0.73343
    X3       -9.22252   0.00045   0.00787   0.02524   0.02549  -9.19702
    Y3       -2.21990  -0.00066   0.01246  -0.06635  -0.04716  -2.26706
    Z3        0.56639  -0.00085   0.03234   0.15667   0.17057   0.73696
    X4       -8.46503   0.00058  -0.01267   0.01591  -0.00302  -8.46805
    Y4       -5.18813   0.00019   0.01332  -0.04991  -0.03086  -5.21899
    Z4       -0.62169   0.00025   0.01838   0.11767   0.12078  -0.50092
    X5       -7.82404   0.00044  -0.01127  -0.06992  -0.08360  -7.90764
    Y5       -2.47237  -0.00015   0.01739  -0.02846  -0.00667  -2.47904
    Z5       -2.45012  -0.00066   0.02343   0.11215   0.11949  -2.33063
    X6       -5.35223  -0.00008   0.01183   0.10097   0.10157  -5.25066
    Y6       -3.84887   0.00001  -0.00871  -0.04575  -0.04755  -3.89642
    Z6        2.59322   0.00020   0.00361   0.01852   0.01152   2.60474
    X7        6.26083   0.00001  -0.00887   0.02336   0.01134   6.27217
    Y7        5.67603   0.00032  -0.00222  -0.06663  -0.06710   5.60893
    Z7       -0.61799   0.00001   0.00508  -0.03333  -0.02529  -0.64328
    X8        4.51847  -0.00028  -0.00955  -0.01150  -0.02674   4.49173
    Y8        3.71314  -0.00015  -0.00394  -0.02741  -0.02835   3.68479
    Z8        0.55228   0.00000   0.00161  -0.01039  -0.00764   0.54464
    X9        6.58916  -0.00004  -0.00295   0.01957   0.01676   6.60593
    Y9        5.31488  -0.00019  -0.00360  -0.09554  -0.09875   5.21613
    Z9       -2.60769  -0.00017   0.00636  -0.02915  -0.01901  -2.62671
   X10        8.05504  -0.00036  -0.01169   0.02280   0.00624   8.06129
   Y10        5.63572  -0.00028   0.00164  -0.07990  -0.07631   5.55941
   Z10        0.36827  -0.00042   0.01009  -0.03250  -0.01637   0.35190
   X11        5.51448   0.00030  -0.01292   0.05087   0.03497   5.54945
   Y11        7.57603  -0.00051  -0.00332  -0.05152  -0.05277   7.52327
   Z11       -0.39679  -0.00028   0.00125  -0.05718  -0.05546  -0.45224
   X12        4.16158  -0.00023  -0.01583  -0.00325  -0.02795   4.13363
   Y12        4.25959  -0.00038  -0.00262  -0.00049   0.00124   4.26083
   Z12        2.50219   0.00028   0.00002  -0.01589  -0.01570   2.48649
   X13        2.72988   0.00064  -0.00158  -0.02959  -0.03762   2.69226
   Y13       -1.59162   0.00009  -0.00593   0.00759   0.00490  -1.58672
   Z13        0.17843   0.00067  -0.00770  -0.00333  -0.00953   0.16890
   X14        4.90922  -0.00043  -0.01691  -0.07585  -0.10183   4.80739
   Y14       -5.09350   0.00087  -0.00771  -0.00664  -0.01103  -5.10452
   Z14        1.11442   0.00021   0.00938   0.03473   0.05152   1.16594
   X15        1.26157  -0.01879  -0.00814  -0.10777  -0.12951   1.13206
   Y15       -0.65194   0.02874   0.01968   0.06569   0.09182  -0.56012
   Z15        4.47521  -0.00388  -0.01069   0.03322   0.02070   4.49591
   X16        3.26681   0.00952   0.03884   0.16763   0.20729   3.47409
   Y16       -1.81001  -0.00218   0.00956   0.12613   0.13595  -1.67406
   Z16       -4.04581   0.00679   0.00842  -0.04472  -0.03341  -4.07922
   X17        4.16185  -0.00177   0.03408   0.12865   0.16413   4.32599
   Y17       -3.28226   0.00170   0.01274   0.11233   0.12474  -3.15751
   Z17       -4.59256  -0.00001  -0.00351  -0.05452  -0.05273  -4.64529
   X18        1.77596  -0.00780   0.03941   0.17542   0.21731   1.99327
   Y18       -1.71476   0.00003   0.02457   0.16155   0.18616  -1.52860
   Z18       -5.02434  -0.00701  -0.00395  -0.00122  -0.00491  -5.02925
   X19       -0.02883   0.00722  -0.01297  -0.09474  -0.12294  -0.15177
   Y19       -1.60828   0.00145   0.01217   0.06283   0.08232  -1.52597
   Z19        5.32284  -0.00021  -0.02944   0.01335  -0.01950   5.30334
   X20        0.63815   0.01178   0.00130  -0.07203  -0.08381   0.55434
   Y20        1.10784  -0.03004   0.00871   0.03536   0.05066   1.15850
   Z20        4.50611   0.00528  -0.04376   0.00314  -0.04458   4.46153
   X21       -4.57761   0.00010   0.01761   0.00994   0.01986  -4.55775
   Y21       -0.31623   0.00025  -0.00812  -0.01650  -0.01888  -0.33511
   Z21        1.06723  -0.00053   0.00431   0.02082   0.01339   1.08062
   X22       -3.02979   0.00080  -0.00724   0.01654   0.00351  -3.02628
   Y22       -4.30069   0.00209  -0.00825   0.01037   0.00634  -4.29435
   Z22       -0.57173   0.00041  -0.01101  -0.04080  -0.05835  -0.63008
   X23       -0.95175  -0.00058  -0.00584   0.02509   0.01348  -0.93827
   Y23       -3.39110   0.00064  -0.01076   0.00890   0.00189  -3.38920
   Z23       -0.43817   0.00030  -0.02456  -0.03653  -0.06465  -0.50282
   X24       -3.38887   0.00267  -0.01760   0.00083  -0.02107  -3.40994
   Y24       -6.43019   0.00066  -0.00913   0.02834   0.02276  -6.40743
   Z24       -1.73915   0.00147  -0.00600  -0.07344  -0.08527  -1.82442
   X25       -5.10163  -0.00387  -0.02141  -0.01152  -0.03735  -5.13898
   Y25       -6.98929  -0.00185  -0.00240   0.04168   0.04327  -6.94602
   Z25       -1.71005  -0.00090  -0.01044  -0.10835  -0.12723  -1.83728
   X26       -5.54218   0.00047   0.01890   0.02153   0.03042  -5.51175
   Y26        0.46972  -0.00041  -0.00180  -0.03390  -0.02876   0.44096
   Z26        2.52792  -0.00088   0.00189   0.03937   0.02738   2.55530
   X27       -4.94407  -0.00024   0.02710  -0.03422  -0.01185  -4.95592
   Y27        0.72957  -0.00049  -0.00759  -0.01366  -0.01643   0.71314
   Z27       -0.50138   0.00026   0.00259   0.02958   0.01906  -0.48232
   X28       -2.69300  -0.00126   0.01746   0.01550   0.02480  -2.66820
   Y28       -0.13775   0.00041  -0.01799   0.00704  -0.00551  -0.14326
   Z28        1.40720  -0.00071   0.00707  -0.01187  -0.01343   1.39377
   X29        1.89441  -0.00084  -0.00453  -0.00698  -0.01523   1.87918
   Y29        3.56034  -0.00039  -0.00622  -0.00101  -0.00430   3.55603
   Z29       -0.59322   0.00048  -0.00898  -0.02093  -0.03315  -0.62637
   X30        5.55521   0.00072  -0.00677  -0.04833  -0.06157   5.49363
   Y30        1.13831  -0.00069  -0.00282  -0.04824  -0.04828   1.09003
   Z30        0.57791   0.00002   0.00686   0.01420   0.02562   0.60353
   X31        0.74317   0.00116  -0.00107  -0.01635  -0.02156   0.72161
   Y31        1.56065   0.00161  -0.00801   0.00560   0.00078   1.56143
   Z31       -0.63098  -0.00012  -0.01768  -0.04361  -0.06522  -0.69620
   X32        0.76941   0.00033  -0.00403   0.01007   0.00424   0.77366
   Y32        5.56861  -0.00039  -0.00685   0.01084   0.00668   5.57529
   Z32       -1.41409   0.00026  -0.01035  -0.01274  -0.02954  -1.44364
   X33        1.79931  -0.00003  -0.00610   0.02048   0.01282   1.81214
   Y33        7.05557  -0.00013  -0.00567   0.00361   0.00041   7.05599
   Z33       -1.33883  -0.00009  -0.00552  -0.00690  -0.01805  -1.35689
   X34        6.59104  -0.00052  -0.01574  -0.06557  -0.09060   6.50044
   Y34        0.86325  -0.00028  -0.00270  -0.05077  -0.04992   0.81334
   Z34        2.15489  -0.00110   0.01230   0.02466   0.04342   2.19831
   X35        6.74332  -0.00113   0.00080  -0.03762  -0.04087   6.70245
   Y35        0.89048  -0.00015  -0.00147  -0.06992  -0.06988   0.82060
   Z35       -0.89904   0.00084   0.01320   0.02642   0.04643  -0.85261
         Item               Value     Threshold  Converged?
 Maximum Force            0.030043     0.000450     NO 
 RMS     Force            0.005006     0.000300     NO 
 Maximum Displacement     0.217311     0.001800     NO 
 RMS     Displacement     0.066785     0.001200     NO 
 Predicted change in Energy=-2.553350D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 07:18:30 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.153930   -1.728554   -0.233104
      2          6           0       -2.774069   -1.613709    0.388114
      3          1           0       -4.866856   -1.199674    0.389985
      4          1           0       -4.481100   -2.761769   -0.265074
      5          1           0       -4.184545   -1.311850   -1.233317
      6          1           0       -2.778530   -2.061898    1.378369
      7          6           0        3.319091    2.968120   -0.340408
      8          6           0        2.376921    1.949907    0.288212
      9          1           0        3.495705    2.760258   -1.389994
     10          1           0        4.265849    2.941911    0.186217
     11          1           0        2.936644    3.981141   -0.239316
     12          1           0        2.187421    2.254734    1.315792
     13         29           0        1.424683   -0.839654    0.089380
     14         17           0        2.543960   -2.701198    0.616991
     15          8           0        0.599062   -0.296401    2.379131
     16          8           0        1.838410   -0.885875   -2.158632
     17          1           0        2.289213   -1.670883   -2.458180
     18          1           0        1.054794   -0.808901   -2.661366
     19          1           0       -0.080312   -0.807506    2.806408
     20          1           0        0.293346    0.613051    2.360940
     21          7           0       -2.411858   -0.177334    0.571841
     22          6           0       -1.601441   -2.272473   -0.333423
     23          8           0       -0.496511   -1.793490   -0.266080
     24          8           0       -1.804463   -3.390666   -0.965440
     25          1           0       -2.719431   -3.675677   -0.972245
     26          1           0       -2.916695    0.233345    1.352206
     27          1           0       -2.622561    0.377378   -0.255232
     28          1           0       -1.411951   -0.075812    0.737549
     29          6           0        0.994418    1.881771   -0.331459
     30          7           0        2.907105    0.576821    0.319376
     31          8           0        0.381859    0.826272   -0.368415
     32          8           0        0.409402    2.950317   -0.763939
     33          1           0        0.958942    3.733868   -0.718034
     34          1           0        3.439884    0.430399    1.163295
     35          1           0        3.546783    0.434240   -0.451179
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517602   0.000000
     3  H    1.084536   2.133350   0.000000
     4  H    1.084248   2.158391   1.737253   0.000000
     5  H    1.083977   2.170161   1.764438   1.768531   0.000000
     6  H    2.144689   1.086968   2.466058   2.467685   3.059470
     7  C    8.827021   7.658362   9.214863   9.678857   8.684468
     8  C    7.513645   6.264347   7.899527   8.338973   7.483779
     9  H    8.944537   7.848779   9.422410   9.766660   8.694415
    10  H    9.637518   8.387782  10.029982  10.452021   9.566542
    11  H    9.103675   8.019243   9.387836  10.024491   8.928333
    12  H    7.647117   6.359388   7.909038   8.493151   7.734367
    13  Cu   5.658185   4.279944   6.308996   6.220806   5.782381
    14  Cl   6.821321   5.432905   7.564806   7.080478   7.115244
    15  O    5.609436   4.132489   5.886329   6.235215   6.079788
    16  O    6.350268   5.318893   7.180147   6.858625   6.108490
    17  H    6.816772   5.808743   7.716437   7.199783   6.598389
    18  H    5.820053   4.960568   6.673034   6.340507   5.453710
    19  H    5.165397   3.708697   5.376234   5.711399   5.780871
    20  H    5.656009   4.273118   5.813632   6.409422   6.056025
    21  N    2.467597   1.492690   2.665570   3.414892   2.772750
    22  C    2.611726   1.526318   3.512429   2.921732   2.899144
    23  O    3.658144   2.376461   4.459031   4.100551   3.843061
    24  O    2.969668   2.435123   4.001984   2.837325   3.171439
    25  H    2.528913   2.470886   3.549323   2.106845   2.793277
    26  H    2.809450   2.088402   2.604331   3.746153   3.268027
    27  H    2.603946   2.097922   2.817846   3.648083   2.499987
    28  H    3.345471   2.083890   3.649690   4.199916   3.619307
    29  C    6.288848   5.190150   6.661105   7.179705   6.150953
    30  N    7.448370   6.089244   7.974672   8.128551   7.501296
    31  O    5.207574   4.060262   5.677027   6.044260   5.115825
    32  O    6.557257   5.682610   6.811231   7.536166   6.284166
    33  H    7.497644   6.614795   7.714108   8.484841   7.223589
    34  H    8.017296   6.587299   8.500417   8.658647   8.179921
    35  H    8.001639   6.697140   8.612001   8.642686   7.964547
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.089268   0.000000
     8  C    6.622816   1.523025   0.000000
     9  H    8.383498   1.084449   2.173642   0.000000
    10  H    8.722534   1.083685   2.136006   1.763678   0.000000
    11  H    8.473396   1.087519   2.171978   1.768380   1.740076
    12  H    6.580113   2.128990   1.088462   3.047694   2.463334
    13  Cu   4.563153   4.274652   2.954309   4.408746   4.730945
    14  Cl   5.414545   5.801604   4.665702   5.895872   5.915670
    15  O    3.940385   5.044953   3.546636   5.651549   5.361051
    16  O    5.933763   4.511279   3.784006   4.078200   5.103208
    17  H    6.368204   5.202495   4.545381   4.715045   5.672548
    18  H    5.708225   4.977929   4.249595   4.507031   5.699842
    19  H    3.300480   5.976099   4.470194   6.567087   6.309727
    20  H    4.190133   4.690284   3.228726   5.379136   5.092523
    21  N    2.082430   6.600747   5.247667   6.883135   7.380391
    22  C    2.088089   7.188567   5.834577   7.240554   7.866697
    23  O    2.825574   6.102235   4.751512   6.159349   6.731171
    24  O    2.864938   8.189971   6.897633   8.130553   8.847402
    25  H    2.851870   9.000167   7.694723   8.956768   9.691679
    26  H    2.299547   7.016335   5.665778   7.417805   7.764328
    27  H    2.939906   6.482470   5.269061   6.663256   7.363552
    28  H    2.494539   5.728025   4.319837   6.054322   6.453528
    29  C    5.719368   2.565996   1.516559   2.854588   3.477664
    30  N    6.356945   2.514630   1.472220   2.834748   2.730855
    31  O    4.623941   3.635331   2.382013   3.805255   4.457457
    32  O    6.314641   2.940405   2.445194   3.154891   3.971781
    33  H    7.207947   2.509835   2.491127   2.799039   3.518593
    34  H    6.702722   2.952244   2.050504   3.456970   2.818615
    35  H    7.041842   2.546500   2.052443   2.508852   2.685469
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.441348   0.000000
    13  Cu   5.063017   3.414834   0.000000
    14  Cl   6.748416   5.017639   2.235285   0.000000
    15  O    5.533347   3.187768   2.493939   3.559609   0.000000
    16  O    5.345816   4.696473   2.286234   3.390764   4.740755
    17  H    6.106382   5.446439   2.815744   3.253171   5.305223
    18  H    5.687899   5.146503   2.775674   4.067680   5.086940
    19  H    6.427255   4.091682   3.106169   3.907227   0.951496
    20  H    5.009231   2.715691   2.924082   4.369310   0.959633
    21  N    6.823296   5.255643   3.923070   5.561659   3.513704
    22  C    7.727274   6.129518   3.374782   4.274510   4.013107
    23  O    6.718157   5.108221   2.174198   3.293662   3.230897
    24  O    8.794822   7.280776   4.248257   4.678486   5.151462
    25  H    9.547525   8.030074   5.132616   5.583776   5.802036
    26  H    7.130252   5.489931   4.646893   6.242663   3.700778
    27  H    6.625113   5.397083   4.240295   6.077116   4.215769
    28  H    6.026890   4.326810   3.008333   4.749359   2.605307
    29  C    2.861483   2.067799   2.787183   4.929934   3.499720
    30  N    3.449987   2.079948   2.063220   3.311474   3.214369
    31  O    4.061625   2.852562   2.018010   4.253087   2.976001
    32  O    2.779348   2.823202   4.015325   6.197010   4.522836
    33  H    2.049785   2.798830   4.667540   6.760521   5.095588
    34  H    3.850758   2.218133   2.612923   3.302731   3.174392
    35  H    3.605227   2.878237   2.533441   3.460870   4.151332
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.953514   0.000000
    18  H    0.934195   1.519239   0.000000
    19  H    5.323464   5.837462   5.584355   0.000000
    20  H    5.006050   5.694186   5.274970   1.534941   0.000000
    21  N    5.101205   5.788936   4.782278   3.290367   3.338220
    22  C    4.133596   4.473666   3.823211   3.783980   4.379048
    23  O    3.139645   3.546913   3.018833   3.253547   3.649184
    24  O    4.579105   4.684454   4.209159   4.885923   5.612072
    25  H    5.473977   5.595866   5.031531   5.428588   6.211291
    26  H    6.015784   6.726560   5.741756   3.353080   3.386161
    27  H    5.011886   5.759677   4.551887   4.152183   3.924591
    28  H    4.428195   5.143496   4.263200   2.566869   2.453154
    29  C    3.422098   4.338294   3.559752   4.270067   3.057804
    30  N    3.069547   3.626125   3.773077   4.126300   3.316781
    31  O    2.873651   3.773712   2.895558   3.600324   2.739101
    32  O    4.324767   5.268741   4.260104   5.206577   3.903992
    33  H    4.918416   5.831729   4.941911   5.841731   4.434253
    34  H    3.915674   4.342179   4.674672   4.077256   3.371709
    35  H    2.752570   3.168767   3.555325   5.030868   4.304050
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421959   0.000000
    23  O    2.642466   1.206163   0.000000
    24  O    3.613539   1.300391   2.179636   0.000000
    25  H    3.836301   1.904462   2.997111   0.958355   0.000000
    26  H    1.016114   3.293990   3.547422   4.443197   4.552191
    27  H    1.017915   2.840865   3.038564   3.920693   4.117129
    28  H    1.018617   2.451165   2.189913   3.747332   4.194274
    29  C    4.081493   4.898595   3.966697   6.002854   6.714798
    30  N    5.378091   5.373231   4.188763   6.292104   7.170072
    31  O    3.113866   3.679256   2.764987   4.787380   5.500014
    32  O    4.418826   5.613054   4.855126   6.719365   7.330538
    33  H    5.321989   6.540613   5.733610   7.645691   8.276256
    34  H    5.912871   5.912753   4.741730   6.828999   7.704386
    35  H    6.076677   5.817592   4.620094   6.597743   7.511882
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.640463   0.000000
    28  H    1.654580   1.629900   0.000000
    29  C    4.566053   3.918105   3.281085   0.000000
    30  N    5.924640   5.563017   4.388057   2.405173   0.000000
    31  O    3.767301   3.039878   2.292305   1.220931   2.629097
    32  O    4.787790   4.008940   3.837871   1.292700   3.611867
    33  H    5.617839   4.930250   4.717363   1.892343   3.852079
    34  H    6.362438   6.226418   4.896715   3.212643   1.008708
    35  H    6.713353   6.172717   5.124673   2.936707   1.011570
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160733   0.000000
    33  H    2.984857   0.958150   0.000000
    34  H    3.443017   4.387259   4.539535   0.000000
    35  H    3.190186   4.033810   4.201866   1.618014   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.21D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.549112   -1.624130   -0.153886
      2          6           0        3.347478   -0.907327    0.433811
      3          1           0        4.835580   -2.434168    0.507924
      4          1           0        5.404895   -0.961317   -0.216395
      5          1           0        4.338391   -2.030926   -1.136290
      6          1           0        3.604952   -0.494985    1.406014
      7          6           0       -4.269256   -1.255521   -0.283564
      8          6           0       -2.916006   -0.922834    0.330958
      9          1           0       -4.296103   -1.033463   -1.344695
     10          1           0       -5.034190   -0.672650    0.215947
     11          1           0       -4.529359   -2.300779   -0.133635
     12          1           0       -2.933568   -1.232974    1.374153
     13         29           0       -0.548681    0.822361    0.051653
     14         17           0       -0.414029    3.012571    0.477506
     15          8           0       -0.178532    0.014462    2.381894
     16          8           0       -0.861810    0.989919   -2.206828
     17          1           0       -0.787282    1.877127   -2.548146
     18          1           0       -0.260024    0.458898   -2.684939
     19          1           0        0.670658    0.069646    2.807541
     20          1           0       -0.442963   -0.907687    2.406651
     21          7           0        2.233947   -1.874771    0.662341
     22          6           0        2.756286    0.265543   -0.343694
     23          8           0        1.574667    0.501127   -0.287965
     24          8           0        3.558423    1.040600   -1.012185
     25          1           0        4.473517    0.755998   -1.005168
     26          1           0        2.416080   -2.462282    1.471133
     27          1           0        2.093076   -2.489079   -0.136992
     28          1           0        1.352966   -1.383682    0.804766
     29          6           0       -1.738706   -1.679479   -0.253340
     30          7           0       -2.573265    0.508494    0.295425
     31          8           0       -0.635299   -1.160357   -0.313981
     32          8           0       -1.863234   -2.910163   -0.628819
     33          1           0       -2.760418   -3.240925   -0.567908
     34          1           0       -2.929306    0.970369    1.118466
     35          1           0       -3.018582    0.952403   -0.496984
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4958111      0.2792063      0.2183005
 Leave Link  202 at Tue Mar  9 07:18:30 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1963.5849040343 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2645
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.81%
 GePol: Cavity surface area                          =    349.248 Ang**2
 GePol: Cavity volume                                =    366.691 Ang**3
 Leave Link  301 at Tue Mar  9 07:18:30 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.20D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   540   540   540   540 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 07:18:34 2021, MaxMem=   805306368 cpu:         5.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 07:18:34 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978   -0.004032   -0.004943    0.001666 Ang=  -0.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77181107046    
 Leave Link  401 at Tue Mar  9 07:18:58 2021, MaxMem=   805306368 cpu:        47.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20988075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.21D-15 for   2644.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for   1420   1185.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2644.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.15D-11 for   1925   1864.
 E= -2901.17854034002    
 DIIS: error= 1.11D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17854034002     IErMin= 1 ErrMin= 1.11D-03
 ErrMax= 1.11D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.426 Goal=   None    Shift=    0.000
 Gap=     0.425 Goal=   None    Shift=    0.000
 GapD=    0.425 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.03D-04 MaxDP=7.95D-02              OVMax= 1.01D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.02D-04    CP:  1.00D+00
 E= -2901.18220439646     Delta-E=       -0.003664056434 Rises=F Damp=F
 DIIS: error= 3.29D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18220439646     IErMin= 2 ErrMin= 3.29D-04
 ErrMax= 3.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-04 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03
 Coeff-Com: -0.994D-03 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.991D-03 0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.56D-05 MaxDP=6.86D-03 DE=-3.66D-03 OVMax= 4.06D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.47D-05    CP:  1.00D+00  1.06D+00
 E= -2901.18228958523     Delta-E=       -0.000085188771 Rises=F Damp=F
 DIIS: error= 3.68D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18228958523     IErMin= 2 ErrMin= 3.29D-04
 ErrMax= 3.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-04 BMatP= 7.26D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03
 Coeff-Com: -0.572D-01 0.544D+00 0.513D+00
 Coeff-En:   0.000D+00 0.278D+00 0.722D+00
 Coeff:     -0.570D-01 0.543D+00 0.514D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=1.52D-03 DE=-8.52D-05 OVMax= 2.10D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.23D-05    CP:  1.00D+00  1.08D+00  7.91D-01
 E= -2901.18241636753     Delta-E=       -0.000126782301 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18241636753     IErMin= 4 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 7.26D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com: -0.226D-01 0.145D+00 0.192D+00 0.686D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.226D-01 0.145D+00 0.192D+00 0.686D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.55D-06 MaxDP=6.55D-04 DE=-1.27D-04 OVMax= 1.07D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.74D-06    CP:  1.00D+00  1.08D+00  8.26D-01  1.08D+00
 E= -2901.18242358219     Delta-E=       -0.000007214659 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18242358219     IErMin= 4 ErrMin= 1.35D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 2.89D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.997D-03-0.293D-01 0.571D-02 0.377D+00 0.648D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.996D-03-0.293D-01 0.571D-02 0.376D+00 0.649D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.97D-06 MaxDP=3.94D-04 DE=-7.21D-06 OVMax= 1.16D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.11D-06    CP:  1.00D+00  1.08D+00  8.43D-01  1.16D+00  1.19D+00
 E= -2901.18242907037     Delta-E=       -0.000005488183 Rises=F Damp=F
 DIIS: error= 1.26D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18242907037     IErMin= 6 ErrMin= 1.26D-04
 ErrMax= 1.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 1.15D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
 Coeff-Com:  0.248D-02-0.236D-01-0.205D-01-0.212D-01 0.187D+00 0.876D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.248D-02-0.236D-01-0.205D-01-0.212D-01 0.187D+00 0.876D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=4.69D-04 DE=-5.49D-06 OVMax= 1.28D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.76D-06    CP:  1.00D+00  1.08D+00  8.55D-01  1.20D+00  1.45D+00
                    CP:  1.34D+00
 E= -2901.18243409045     Delta-E=       -0.000005020082 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18243409045     IErMin= 7 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 3.51D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com:  0.142D-02 0.304D-02-0.106D-01-0.164D+00-0.205D+00 0.356D+00
 Coeff-Com:  0.102D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.142D-02 0.303D-02-0.105D-01-0.164D+00-0.205D+00 0.356D+00
 Coeff:      0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.58D-06 MaxDP=6.49D-04 DE=-5.02D-06 OVMax= 1.77D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.80D-06    CP:  1.00D+00  1.08D+00  8.62D-01  1.24D+00  1.83D+00
                    CP:  1.85D+00  1.97D+00
 E= -2901.18244039316     Delta-E=       -0.000006302708 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18244039316     IErMin= 8 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 2.79D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com: -0.380D-02 0.486D-01 0.309D-01-0.509D-01-0.504D+00-0.131D+01
 Coeff-Com:  0.534D+00 0.226D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.380D-02 0.485D-01 0.309D-01-0.509D-01-0.503D+00-0.131D+01
 Coeff:      0.534D+00 0.226D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=2.09D-03 DE=-6.30D-06 OVMax= 5.70D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.00D-06    CP:  1.00D+00  1.08D+00  8.65D-01  1.36D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18245653849     Delta-E=       -0.000016145334 Rises=F Damp=F
 DIIS: error= 7.74D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18245653849     IErMin= 9 ErrMin= 7.74D-05
 ErrMax= 7.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-02 0.110D-01 0.177D-01 0.133D+00 0.739D-01-0.670D+00
 Coeff-Com: -0.828D+00 0.478D+00 0.179D+01
 Coeff:     -0.242D-02 0.110D-01 0.177D-01 0.133D+00 0.739D-01-0.670D+00
 Coeff:     -0.828D+00 0.478D+00 0.179D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.79D-05 MaxDP=2.65D-03 DE=-1.61D-05 OVMax= 7.22D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.22D-06    CP:  1.00D+00  1.09D+00  8.77D-01  1.49D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18246844546     Delta-E=       -0.000011906970 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18246844546     IErMin=10 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-07 BMatP= 1.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-02-0.212D-01-0.113D-01 0.734D-01 0.273D+00 0.523D+00
 Coeff-Com: -0.620D+00-0.104D+01 0.648D+00 0.117D+01
 Coeff:      0.110D-02-0.212D-01-0.113D-01 0.734D-01 0.273D+00 0.523D+00
 Coeff:     -0.620D+00-0.104D+01 0.648D+00 0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.55D-03 DE=-1.19D-05 OVMax= 4.22D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.07D-06    CP:  1.00D+00  1.09D+00  8.79D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
 E= -2901.18247113067     Delta-E=       -0.000002685209 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18247113067     IErMin=11 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 3.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-03-0.816D-02-0.617D-02 0.500D-02 0.698D-01 0.271D+00
 Coeff-Com: -0.940D-01-0.384D+00-0.444D-01 0.353D+00 0.837D+00
 Coeff:      0.672D-03-0.816D-02-0.617D-02 0.500D-02 0.698D-01 0.271D+00
 Coeff:     -0.940D-01-0.384D+00-0.444D-01 0.353D+00 0.837D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=2.51D-04 DE=-2.69D-06 OVMax= 6.83D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.16D-07    CP:  1.00D+00  1.09D+00  8.78D-01  1.60D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.16D+00
 E= -2901.18247130862     Delta-E=       -0.000000177949 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18247130862     IErMin=12 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 8.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.975D-04 0.312D-02 0.152D-02-0.178D-01-0.478D-01-0.726D-01
 Coeff-Com:  0.140D+00 0.163D+00-0.187D+00-0.208D+00 0.356D+00 0.870D+00
 Coeff:     -0.975D-04 0.312D-02 0.152D-02-0.178D-01-0.478D-01-0.726D-01
 Coeff:      0.140D+00 0.163D+00-0.187D+00-0.208D+00 0.356D+00 0.870D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.01D-07 MaxDP=1.04D-04 DE=-1.78D-07 OVMax= 2.89D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.53D-07    CP:  1.00D+00  1.09D+00  8.79D-01  1.60D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.23D+00  1.31D+00
 E= -2901.18247139212     Delta-E=       -0.000000083496 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18247139212     IErMin=13 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 4.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-03 0.260D-02 0.202D-02-0.474D-02-0.218D-01-0.843D-01
 Coeff-Com:  0.540D-01 0.118D+00-0.290D-01-0.124D+00-0.989D-01 0.228D+00
 Coeff-Com:  0.959D+00
 Coeff:     -0.188D-03 0.260D-02 0.202D-02-0.474D-02-0.218D-01-0.843D-01
 Coeff:      0.540D-01 0.118D+00-0.290D-01-0.124D+00-0.989D-01 0.228D+00
 Coeff:      0.959D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.63D-07 MaxDP=4.15D-05 DE=-8.35D-08 OVMax= 1.40D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  1.00D+00  1.09D+00  8.80D-01  1.60D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.26D+00  1.60D+00  1.67D+00
 E= -2901.18247145044     Delta-E=       -0.000000058325 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18247145044     IErMin=14 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-03-0.378D-02-0.242D-02 0.191D-01 0.485D-01 0.115D+00
 Coeff-Com: -0.148D+00-0.191D+00 0.158D+00 0.237D+00-0.310D+00-0.103D+01
 Coeff-Com: -0.351D+00 0.246D+01
 Coeff:      0.172D-03-0.378D-02-0.242D-02 0.191D-01 0.485D-01 0.115D+00
 Coeff:     -0.148D+00-0.191D+00 0.158D+00 0.237D+00-0.310D+00-0.103D+01
 Coeff:     -0.351D+00 0.246D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.25D-04 DE=-5.83D-08 OVMax= 3.51D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.09D-07    CP:  1.00D+00  1.09D+00  8.80D-01  1.61D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.30D+00  2.42D+00  3.00D+00  3.00D+00
 E= -2901.18247158351     Delta-E=       -0.000000133065 Rises=F Damp=F
 DIIS: error= 7.73D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18247158351     IErMin=15 ErrMin= 7.73D-06
 ErrMax= 7.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 2.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-03-0.430D-02-0.322D-02 0.126D-01 0.423D-01 0.140D+00
 Coeff-Com: -0.120D+00-0.203D+00 0.104D+00 0.225D+00-0.106D+00-0.811D+00
 Coeff-Com: -0.127D+01 0.138D+01 0.162D+01
 Coeff:      0.273D-03-0.430D-02-0.322D-02 0.126D-01 0.423D-01 0.140D+00
 Coeff:     -0.120D+00-0.203D+00 0.104D+00 0.225D+00-0.106D+00-0.811D+00
 Coeff:     -0.127D+01 0.138D+01 0.162D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=1.91D-04 DE=-1.33D-07 OVMax= 5.37D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.00D-06    CP:  1.00D+00  1.09D+00  8.82D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18247170022     Delta-E=       -0.000000116716 Rises=F Damp=F
 DIIS: error= 3.16D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18247170022     IErMin=16 ErrMin= 3.16D-06
 ErrMax= 3.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-04 0.778D-03 0.531D-03-0.555D-02-0.961D-02-0.224D-01
 Coeff-Com:  0.383D-01 0.338D-01-0.331D-01-0.538D-01 0.686D-01 0.220D+00
 Coeff-Com: -0.156D+00-0.685D+00 0.447D+00 0.115D+01
 Coeff:     -0.307D-04 0.778D-03 0.531D-03-0.555D-02-0.961D-02-0.224D-01
 Coeff:      0.383D-01 0.338D-01-0.331D-01-0.538D-01 0.686D-01 0.220D+00
 Coeff:     -0.156D+00-0.685D+00 0.447D+00 0.115D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.13D-07 MaxDP=9.65D-05 DE=-1.17D-07 OVMax= 2.69D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.26D-07    CP:  1.00D+00  1.09D+00  8.83D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00
 E= -2901.18247172000     Delta-E=       -0.000000019776 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18247172000     IErMin=17 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-10 BMatP= 3.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-04 0.719D-03 0.498D-03-0.278D-02-0.779D-02-0.219D-01
 Coeff-Com:  0.241D-01 0.317D-01-0.221D-01-0.416D-01 0.453D-01 0.191D+00
 Coeff-Com:  0.159D+00-0.428D+00-0.153D+00 0.350D+00 0.876D+00
 Coeff:     -0.401D-04 0.719D-03 0.498D-03-0.278D-02-0.779D-02-0.219D-01
 Coeff:      0.241D-01 0.317D-01-0.221D-01-0.416D-01 0.453D-01 0.191D+00
 Coeff:      0.159D+00-0.428D+00-0.153D+00 0.350D+00 0.876D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=2.02D-05 DE=-1.98D-08 OVMax= 5.59D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.53D-08    CP:  1.00D+00  1.09D+00  8.83D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.22D+00
 E= -2901.18247172116     Delta-E=       -0.000000001156 Rises=F Damp=F
 DIIS: error= 7.48D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18247172116     IErMin=18 ErrMin= 7.48D-07
 ErrMax= 7.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 5.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.510D-05-0.102D-03-0.108D-03 0.932D-03 0.722D-03 0.399D-02
 Coeff-Com: -0.582D-02-0.351D-02 0.228D-02 0.591D-02-0.105D-02-0.101D-01
 Coeff-Com:  0.564D-01 0.626D-01-0.120D+00-0.179D+00 0.145D+00 0.104D+01
 Coeff:      0.510D-05-0.102D-03-0.108D-03 0.932D-03 0.722D-03 0.399D-02
 Coeff:     -0.582D-02-0.351D-02 0.228D-02 0.591D-02-0.105D-02-0.101D-01
 Coeff:      0.564D-01 0.626D-01-0.120D+00-0.179D+00 0.145D+00 0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.54D-08 MaxDP=6.29D-06 DE=-1.16D-09 OVMax= 1.75D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.17D-08    CP:  1.00D+00  1.09D+00  8.83D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00  1.28D+00  1.34D+00
 E= -2901.18247172142     Delta-E=       -0.000000000269 Rises=F Damp=F
 DIIS: error= 6.56D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18247172142     IErMin=19 ErrMin= 6.56D-07
 ErrMax= 6.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-11 BMatP= 1.76D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.819D-05-0.163D-03-0.111D-03 0.727D-03 0.188D-02 0.509D-02
 Coeff-Com: -0.637D-02-0.693D-02 0.575D-02 0.100D-01-0.149D-01-0.510D-01
 Coeff-Com: -0.247D-01 0.128D+00 0.128D-01-0.135D+00-0.214D+00 0.216D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.819D-05-0.163D-03-0.111D-03 0.727D-03 0.188D-02 0.509D-02
 Coeff:     -0.637D-02-0.693D-02 0.575D-02 0.100D-01-0.149D-01-0.510D-01
 Coeff:     -0.247D-01 0.128D+00 0.128D-01-0.135D+00-0.214D+00 0.216D+00
 Coeff:      0.107D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.06D-08 MaxDP=3.80D-06 DE=-2.69D-10 OVMax= 1.05D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  1.09D+00  8.83D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00  1.30D+00  1.59D+00  1.50D+00
 E= -2901.18247172155     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 5.76D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18247172155     IErMin=20 ErrMin= 5.76D-07
 ErrMax= 5.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-11 BMatP= 8.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-05 0.241D-04 0.438D-04-0.232D-03 0.913D-04-0.152D-02
 Coeff-Com:  0.124D-02 0.900D-03 0.495D-03-0.891D-03-0.415D-02-0.722D-02
 Coeff-Com: -0.216D-01 0.616D-02 0.410D-01 0.322D-01-0.896D-01-0.306D+00
 Coeff-Com:  0.177D+00 0.117D+01
 Coeff:     -0.194D-05 0.241D-04 0.438D-04-0.232D-03 0.913D-04-0.152D-02
 Coeff:      0.124D-02 0.900D-03 0.495D-03-0.891D-03-0.415D-02-0.722D-02
 Coeff:     -0.216D-01 0.616D-02 0.410D-01 0.322D-01-0.896D-01-0.306D+00
 Coeff:      0.177D+00 0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.45D-08 MaxDP=2.31D-06 DE=-1.26D-10 OVMax= 9.18D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18247172147     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18247172155     IErMin=20 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 5.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.876D-04 0.496D-04-0.571D-03-0.134D-02-0.326D-02 0.514D-02
 Coeff-Com:  0.471D-02-0.551D-02-0.762D-02 0.156D-01 0.447D-01 0.210D-01
 Coeff-Com: -0.112D+00-0.164D-01 0.116D+00 0.207D+00-0.174D+00-0.103D+01
 Coeff-Com: -0.631D-01 0.200D+01
 Coeff:      0.876D-04 0.496D-04-0.571D-03-0.134D-02-0.326D-02 0.514D-02
 Coeff:      0.471D-02-0.551D-02-0.762D-02 0.156D-01 0.447D-01 0.210D-01
 Coeff:     -0.112D+00-0.164D-01 0.116D+00 0.207D+00-0.174D+00-0.103D+01
 Coeff:     -0.631D-01 0.200D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.12D-08 MaxDP=4.01D-06 DE= 7.91D-11 OVMax= 1.64D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.12D-08    CP:  1.00D+00
 E= -2901.18247172163     Delta-E=       -0.000000000157 Rises=F Damp=F
 DIIS: error= 3.33D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18247172163     IErMin=20 ErrMin= 3.33D-07
 ErrMax= 3.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 3.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-04 0.141D-03-0.299D-03 0.644D-03-0.269D-03-0.352D-04
 Coeff-Com: -0.122D-02-0.504D-03 0.671D-02 0.158D-01 0.219D-01-0.288D-01
 Coeff-Com: -0.373D-01-0.248D-02 0.113D+00 0.208D+00-0.338D+00-0.927D+00
 Coeff-Com:  0.369D+00 0.160D+01
 Coeff:     -0.235D-04 0.141D-03-0.299D-03 0.644D-03-0.269D-03-0.352D-04
 Coeff:     -0.122D-02-0.504D-03 0.671D-02 0.158D-01 0.219D-01-0.288D-01
 Coeff:     -0.373D-01-0.248D-02 0.113D+00 0.208D+00-0.338D+00-0.927D+00
 Coeff:      0.369D+00 0.160D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.26D-08 MaxDP=4.10D-06 DE=-1.57D-10 OVMax= 1.67D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  1.98D+00
 E= -2901.18247172182     Delta-E=       -0.000000000189 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18247172182     IErMin=20 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-12 BMatP= 1.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-03 0.652D-04 0.626D-03-0.111D-02-0.379D-03 0.110D-02
 Coeff-Com:  0.995D-03-0.507D-02-0.912D-02 0.624D-03 0.292D-01-0.198D-02
 Coeff-Com: -0.415D-01-0.593D-01 0.105D+00 0.385D+00-0.164D+00-0.888D+00
 Coeff-Com:  0.414D+00 0.123D+01
 Coeff:      0.125D-03 0.652D-04 0.626D-03-0.111D-02-0.379D-03 0.110D-02
 Coeff:      0.995D-03-0.507D-02-0.912D-02 0.624D-03 0.292D-01-0.198D-02
 Coeff:     -0.415D-01-0.593D-01 0.105D+00 0.385D+00-0.164D+00-0.888D+00
 Coeff:      0.414D+00 0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.63D-08 MaxDP=2.53D-06 DE=-1.89D-10 OVMax= 9.90D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.84D-09    CP:  1.00D+00  2.53D+00  1.83D+00
 E= -2901.18247172183     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18247172183     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 7.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.789D-04 0.715D-04-0.495D-03-0.718D-04 0.988D-03 0.805D-03
 Coeff-Com: -0.466D-02-0.104D-01-0.745D-02 0.250D-01 0.108D-01-0.196D-01
 Coeff-Com: -0.596D-01-0.160D-01 0.256D+00 0.237D+00-0.431D+00-0.446D+00
 Coeff-Com:  0.409D+00 0.105D+01
 Coeff:      0.789D-04 0.715D-04-0.495D-03-0.718D-04 0.988D-03 0.805D-03
 Coeff:     -0.466D-02-0.104D-01-0.745D-02 0.250D-01 0.108D-01-0.196D-01
 Coeff:     -0.596D-01-0.160D-01 0.256D+00 0.237D+00-0.431D+00-0.446D+00
 Coeff:      0.409D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=1.29D-06 DE=-1.64D-11 OVMax= 4.94D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.20D-09    CP:  1.00D+00  2.79D+00  2.32D+00  1.57D+00
 E= -2901.18247172177     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 6.01D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18247172183     IErMin=20 ErrMin= 6.01D-08
 ErrMax= 6.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-13 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-03 0.459D-03 0.366D-03-0.452D-03-0.566D-03 0.164D-02
 Coeff-Com:  0.322D-02-0.104D-02-0.957D-02 0.198D-02 0.145D-01 0.138D-01
 Coeff-Com: -0.438D-01-0.105D+00 0.874D-01 0.252D+00-0.183D+00-0.334D+00
 Coeff-Com:  0.477D-01 0.125D+01
 Coeff:     -0.457D-03 0.459D-03 0.366D-03-0.452D-03-0.566D-03 0.164D-02
 Coeff:      0.322D-02-0.104D-02-0.957D-02 0.198D-02 0.145D-01 0.138D-01
 Coeff:     -0.438D-01-0.105D+00 0.874D-01 0.252D+00-0.183D+00-0.334D+00
 Coeff:      0.477D-01 0.125D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.82D-09 MaxDP=5.86D-07 DE= 6.46D-11 OVMax= 1.79D-06

 Error on total polarization charges =  0.01220
 SCF Done:  E(UBHandHLYP) =  -2901.18247172     A.U. after   25 cycles
            NFock= 25  Conv=0.58D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896853391346D+03 PE=-1.078001050940D+04 EE= 3.018389742302D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 08:20:54 2021, MaxMem=   805306368 cpu:      7429.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 Leave Link  701 at Tue Mar  9 08:21:13 2021, MaxMem=   805306368 cpu:        37.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 08:21:14 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 08:26:03 2021, MaxMem=   805306368 cpu:       578.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.62860012D+00-7.58520955D+00 7.81361833D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000754519   -0.000462158   -0.000376302
      2        6          -0.000096345    0.000736527   -0.000102611
      3        1           0.000504222   -0.000495641   -0.000695158
      4        1           0.000532082    0.000252451   -0.000055968
      5        1           0.000194396   -0.000618082   -0.000222038
      6        1           0.000313661    0.000956956   -0.000421567
      7        6          -0.000535466    0.000211364    0.000269562
      8        6           0.000895225   -0.000056132   -0.000176672
      9        1          -0.000223200   -0.000237247    0.000077404
     10        1          -0.000499452   -0.000453079   -0.000262480
     11        1           0.000556354   -0.001238732   -0.000346108
     12        1          -0.000213036   -0.000482668   -0.000216508
     13       29          -0.000559962   -0.001288895    0.000207573
     14       17           0.000069297    0.000442462    0.000448753
     15        8          -0.000615470    0.007702399   -0.011342619
     16        8           0.017519082   -0.001055606    0.015625988
     17        1          -0.000366008   -0.000769649   -0.001076263
     18        1          -0.018200206    0.001222342   -0.014885908
     19        1          -0.000129001   -0.000982648    0.004840080
     20        1           0.001283202   -0.006545629    0.007819190
     21        7           0.000022848    0.000969642   -0.001018453
     22        6           0.003201343    0.000987427    0.000891846
     23        8          -0.005076805   -0.001957498   -0.001068908
     24        8           0.000376325    0.001848901    0.001240405
     25        1           0.001020227    0.000552057    0.000059264
     26        1           0.001041850   -0.000570785   -0.001081760
     27        1           0.000112091   -0.001244356    0.001287534
     28        1          -0.002496529    0.000363824   -0.000409453
     29        6          -0.000374319   -0.000269186    0.000260164
     30        7           0.001670508    0.001914006    0.000407189
     31        8           0.000489256    0.001299372    0.000411806
     32        8           0.000319434   -0.000081654    0.000020278
     33        1          -0.000130186   -0.000253247   -0.000052552
     34        1          -0.000203039   -0.000189427   -0.000758296
     35        1          -0.001156898   -0.000207412    0.000702586
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018200206 RMS     0.003796151
 Leave Link  716 at Tue Mar  9 08:26:04 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  21 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   20
 ITU=  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0
 ITU=  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.54016.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.84979   0.00075   0.00536   0.00000   0.00536  -7.84443
    Y1       -3.26649  -0.00046   0.01495   0.00000   0.01495  -3.25154
    Z1       -0.44050  -0.00038  -0.06035   0.00000  -0.06035  -0.50085
    X2       -5.24223  -0.00010  -0.01771   0.00000  -0.01771  -5.25994
    Y2       -3.04947   0.00074   0.01282   0.00000   0.01282  -3.03665
    Z2        0.73343  -0.00010  -0.00941   0.00000  -0.00941   0.72402
    X3       -9.19702   0.00050  -0.01377   0.00000  -0.01377  -9.21080
    Y3       -2.26706  -0.00050   0.02547   0.00000   0.02547  -2.24158
    Z3        0.73696  -0.00070  -0.09214   0.00000  -0.09214   0.64483
    X4       -8.46805   0.00053   0.00163   0.00000   0.00163  -8.46642
    Y4       -5.21899   0.00025   0.01667   0.00000   0.01667  -5.20232
    Z4       -0.50092  -0.00006  -0.06524   0.00000  -0.06524  -0.56616
    X5       -7.90764   0.00019   0.04516   0.00000   0.04516  -7.86249
    Y5       -2.47904  -0.00062   0.00360   0.00000   0.00360  -2.47543
    Z5       -2.33063  -0.00022  -0.06454   0.00000  -0.06454  -2.39517
    X6       -5.25066   0.00031  -0.05486   0.00000  -0.05486  -5.30552
    Y6       -3.89642   0.00096   0.02569   0.00000   0.02569  -3.87074
    Z6        2.60474  -0.00042  -0.00622   0.00000  -0.00622   2.59852
    X7        6.27217  -0.00054  -0.00613   0.00000  -0.00613   6.26605
    Y7        5.60893   0.00021   0.03624   0.00000   0.03624   5.64518
    Z7       -0.64328   0.00027   0.01366   0.00000   0.01366  -0.62962
    X8        4.49173   0.00090   0.01445   0.00000   0.01445   4.50618
    Y8        3.68479  -0.00006   0.01531   0.00000   0.01531   3.70011
    Z8        0.54464  -0.00018   0.00412   0.00000   0.00412   0.54877
    X9        6.60593  -0.00022  -0.00906   0.00000  -0.00906   6.59687
    Y9        5.21613  -0.00024   0.05334   0.00000   0.05334   5.26947
    Z9       -2.62671   0.00008   0.01027   0.00000   0.01027  -2.61644
   X10        8.06129  -0.00050  -0.00337   0.00000  -0.00337   8.05791
   Y10        5.55941  -0.00045   0.04122   0.00000   0.04122   5.60063
   Z10        0.35190  -0.00026   0.00884   0.00000   0.00884   0.36074
   X11        5.54945   0.00056  -0.01889   0.00000  -0.01889   5.53056
   Y11        7.52327  -0.00124   0.02850   0.00000   0.02850   7.55177
   Z11       -0.45224  -0.00035   0.02995   0.00000   0.02995  -0.42229
   X12        4.13363  -0.00021   0.01510   0.00000   0.01510   4.14873
   Y12        4.26083  -0.00048  -0.00067   0.00000  -0.00067   4.26016
   Z12        2.48649  -0.00022   0.00848   0.00000   0.00848   2.49497
   X13        2.69226  -0.00056   0.02032   0.00000   0.02032   2.71258
   Y13       -1.58672  -0.00129  -0.00265   0.00000  -0.00265  -1.58936
   Z13        0.16890   0.00021   0.00515   0.00000   0.00515   0.17405
   X14        4.80739   0.00007   0.05500   0.00000   0.05500   4.86239
   Y14       -5.10452   0.00044   0.00596   0.00000   0.00596  -5.09857
   Z14        1.16594   0.00045  -0.02783   0.00000  -0.02783   1.13811
   X15        1.13206  -0.00062   0.06995   0.00000   0.06995   1.20202
   Y15       -0.56012   0.00770  -0.04960   0.00000  -0.04960  -0.60972
   Z15        4.49591  -0.01134  -0.01118   0.00000  -0.01118   4.48473
   X16        3.47409   0.01752  -0.11197   0.00000  -0.11197   3.36212
   Y16       -1.67406  -0.00106  -0.07344   0.00000  -0.07344  -1.74750
   Z16       -4.07922   0.01563   0.01805   0.00000   0.01805  -4.06118
   X17        4.32599  -0.00037  -0.08866   0.00000  -0.08866   4.23733
   Y17       -3.15751  -0.00077  -0.06738   0.00000  -0.06738  -3.22489
   Z17       -4.64529  -0.00108   0.02848   0.00000   0.02848  -4.61681
   X18        1.99327  -0.01820  -0.11738   0.00000  -0.11738   1.87589
   Y18       -1.52860   0.00122  -0.10056   0.00000  -0.10056  -1.62916
   Z18       -5.02925  -0.01489   0.00265   0.00000   0.00265  -5.02660
   X19       -0.15177  -0.00013   0.06641   0.00000   0.06641  -0.08536
   Y19       -1.52597  -0.00098  -0.04446   0.00000  -0.04446  -1.57043
   Z19        5.30334   0.00484   0.01053   0.00000   0.01053   5.31387
   X20        0.55434   0.00128   0.04527   0.00000   0.04527   0.59961
   Y20        1.15850  -0.00655  -0.02736   0.00000  -0.02736   1.13113
   Z20        4.46153   0.00782   0.02408   0.00000   0.02408   4.48561
   X21       -4.55775   0.00002  -0.01073   0.00000  -0.01073  -4.56848
   Y21       -0.33511   0.00097   0.01020   0.00000   0.01020  -0.32491
   Z21        1.08062  -0.00102  -0.00723   0.00000  -0.00723   1.07339
   X22       -3.02628   0.00320  -0.00190   0.00000  -0.00190  -3.02818
   Y22       -4.29435   0.00099  -0.00342   0.00000  -0.00342  -4.29778
   Z22       -0.63008   0.00089   0.03152   0.00000   0.03152  -0.59856
   X23       -0.93827  -0.00508  -0.00728   0.00000  -0.00728  -0.94555
   Y23       -3.38920  -0.00196  -0.00102   0.00000  -0.00102  -3.39023
   Z23       -0.50282  -0.00107   0.03492   0.00000   0.03492  -0.46790
   X24       -3.40994   0.00038   0.01138   0.00000   0.01138  -3.39856
   Y24       -6.40743   0.00185  -0.01229   0.00000  -0.01229  -6.41972
   Z24       -1.82442   0.00124   0.04606   0.00000   0.04606  -1.77836
   X25       -5.13898   0.00102   0.02017   0.00000   0.02017  -5.11881
   Y25       -6.94602   0.00055  -0.02337   0.00000  -0.02337  -6.96940
   Z25       -1.83728   0.00006   0.06872   0.00000   0.06872  -1.76855
   X26       -5.51175   0.00104  -0.01643   0.00000  -0.01643  -5.52819
   Y26        0.44096  -0.00057   0.01554   0.00000   0.01554   0.45649
   Z26        2.55530  -0.00108  -0.01479   0.00000  -0.01479   2.54051
   X27       -4.95592   0.00011   0.00640   0.00000   0.00640  -4.94952
   Y27        0.71314  -0.00124   0.00887   0.00000   0.00887   0.72201
   Z27       -0.48232   0.00129  -0.01029   0.00000  -0.01029  -0.49261
   X28       -2.66820  -0.00250  -0.01339   0.00000  -0.01339  -2.68159
   Y28       -0.14326   0.00036   0.00298   0.00000   0.00298  -0.14029
   Z28        1.39377  -0.00041   0.00726   0.00000   0.00726   1.40102
   X29        1.87918  -0.00037   0.00823   0.00000   0.00823   1.88740
   Y29        3.55603  -0.00027   0.00232   0.00000   0.00232   3.55836
   Z29       -0.62637   0.00026   0.01790   0.00000   0.01790  -0.60846
   X30        5.49363   0.00167   0.03326   0.00000   0.03326   5.52689
   Y30        1.09003   0.00191   0.02608   0.00000   0.02608   1.11611
   Z30        0.60353   0.00041  -0.01384   0.00000  -0.01384   0.58969
   X31        0.72161   0.00049   0.01165   0.00000   0.01165   0.73326
   Y31        1.56143   0.00130  -0.00042   0.00000  -0.00042   1.56101
   Z31       -0.69620   0.00041   0.03523   0.00000   0.03523  -0.66097
   X32        0.77366   0.00032  -0.00229   0.00000  -0.00229   0.77137
   Y32        5.57529  -0.00008  -0.00361   0.00000  -0.00361   5.57168
   Z32       -1.44364   0.00002   0.01596   0.00000   0.01596  -1.42768
   X33        1.81214  -0.00013  -0.00693   0.00000  -0.00693   1.80521
   Y33        7.05599  -0.00025  -0.00022   0.00000  -0.00022   7.05576
   Z33       -1.35689  -0.00005   0.00975   0.00000   0.00975  -1.34714
   X34        6.50044  -0.00020   0.04894   0.00000   0.04894   6.54938
   Y34        0.81334  -0.00019   0.02696   0.00000   0.02696   0.84030
   Z34        2.19831  -0.00076  -0.02345   0.00000  -0.02345   2.17486
   X35        6.70245  -0.00116   0.02207   0.00000   0.02207   6.72452
   Y35        0.82060  -0.00021   0.03775   0.00000   0.03775   0.85834
   Z35       -0.85261   0.00070  -0.02508   0.00000  -0.02508  -0.87769
         Item               Value     Threshold  Converged?
 Maximum Force            0.018200     0.000450     NO 
 RMS     Force            0.003796     0.000300     NO 
 Maximum Displacement     0.117383     0.001800     NO 
 RMS     Displacement     0.036075     0.001200     NO 
 Predicted change in Energy=-1.100063D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 08:26:04 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.151094   -1.720641   -0.265038
      2          6           0       -2.783442   -1.606924    0.383135
      3          1           0       -4.874143   -1.186194    0.341228
      4          1           0       -4.480237   -2.752948   -0.299597
      5          1           0       -4.160649   -1.309943   -1.267471
      6          1           0       -2.807562   -2.048305    1.375076
      7          6           0        3.315849    2.987299   -0.333179
      8          6           0        2.384566    1.958011    0.290395
      9          1           0        3.490913    2.788485   -1.384559
     10          1           0        4.264064    2.963725    0.190895
     11          1           0        2.926647    3.996224   -0.223465
     12          1           0        2.195411    2.254379    1.320281
     13         29           0        1.435435   -0.841054    0.092104
     14         17           0        2.573067   -2.698046    0.602264
     15          8           0        0.636081   -0.322648    2.373216
     16          8           0        1.779159   -0.924736   -2.149083
     17          1           0        2.242297   -1.706540   -2.443109
     18          1           0        0.992677   -0.862113   -2.659961
     19          1           0       -0.045171   -0.831036    2.811981
     20          1           0        0.317302    0.598570    2.373681
     21          7           0       -2.417536   -0.171937    0.568013
     22          6           0       -1.602443   -2.274286   -0.316744
     23          8           0       -0.500365   -1.794030   -0.247601
     24          8           0       -1.798439   -3.397171   -0.941067
     25          1           0       -2.708755   -3.688046   -0.935878
     26          1           0       -2.925391    0.241566    1.344379
     27          1           0       -2.619175    0.382073   -0.260680
     28          1           0       -1.419038   -0.074237    0.741389
     29          6           0        0.998771    1.883002   -0.321984
     30          7           0        2.924706    0.590622    0.312053
     31          8           0        0.388022    0.826049   -0.349771
     32          8           0        0.408189    2.948408   -0.755494
     33          1           0        0.955276    3.733749   -0.712873
     34          1           0        3.465781    0.444667    1.150884
     35          1           0        3.558465    0.454215   -0.464451
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517740   0.000000
     3  H    1.084432   2.133027   0.000000
     4  H    1.084060   2.158381   1.737969   0.000000
     5  H    1.083345   2.170115   1.764172   1.766686   0.000000
     6  H    2.145325   1.085977   2.466340   2.469594   3.059261
     7  C    8.827491   7.669507   9.216769   9.681452   8.673939
     8  C    7.520362   6.278986   7.910592   8.346661   7.479726
     9  H    8.943480   7.862054   9.420753   9.768514   8.680854
    10  H    9.641891   8.402090  10.037493  10.458668   9.558601
    11  H    9.098280   8.022988   9.382359  10.020931   8.914882
    12  H    7.654551   6.369998   7.923047   8.500682   7.733068
    13  Cu   5.666616   4.297694   6.323920   6.229281   5.777929
    14  Cl   6.849954   5.470900   7.603603   7.110940   7.125003
    15  O    5.641969   4.159678   5.936097   6.263146   6.102292
    16  O    6.273037   5.262588   7.108898   6.778126   6.017220
    17  H    6.754231   5.766769   7.659439   7.133167   6.522049
    18  H    5.738564   4.906552   6.597859   6.252949   5.356897
    19  H    5.207500   3.741580   5.435967   5.748520   5.814503
    20  H    5.684026   4.294309   5.853832   6.433931   6.078853
    21  N    2.469349   1.492398   2.667408   3.416007   2.775339
    22  C    2.608604   1.526421   3.510112   2.917380   2.894521
    23  O    3.651509   2.375979   4.454898   4.094094   3.830424
    24  O    2.966943   2.434898   3.999082   2.831704   3.169084
    25  H    2.530029   2.465044   3.546712   2.101763   2.805944
    26  H    2.818303   2.088314   2.615807   3.753308   3.279452
    27  H    2.601578   2.097043   2.811874   3.646015   2.500538
    28  H    3.344798   2.083043   3.651620   4.198819   3.616479
    29  C    6.285746   5.194411   6.659650   7.177190   6.140721
    30  N    7.466051   6.116960   7.998748   8.147807   7.503952
    31  O    5.205419   4.063827   5.676001   6.042490   5.108331
    32  O    6.544283   5.677502   6.797114   7.523963   6.266574
    33  H    7.485049   6.610751   7.700591   8.473066   7.205491
    34  H    8.044264   6.622027   8.536368   8.687223   8.190820
    35  H    8.012932   6.722089   8.628380   8.656431   7.958757
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.109969   0.000000
     8  C    6.647202   1.521698   0.000000
     9  H    8.407194   1.084240   2.172363   0.000000
    10  H    8.748178   1.083661   2.133981   1.763669   0.000000
    11  H    8.483679   1.086943   2.170764   1.767815   1.739664
    12  H    6.598926   2.127553   1.088246   3.046269   2.461303
    13  Cu   4.594181   4.286387   2.962252   4.424826   4.742072
    14  Cl   5.474538   5.809469   4.670296   5.906939   5.923204
    15  O    3.979051   5.045937   3.549190   5.652441   5.359574
    16  O    5.892377   4.578530   3.824630   4.159640   5.174010
    17  H    6.340064   5.257038   4.573972   4.783809   5.730350
    18  H    5.668368   5.062511   4.312199   4.603771   5.785015
    19  H    3.343239   5.980649   4.476695   6.573870   6.311878
    20  H    4.215203   4.693016   3.234462   5.384414   5.092685
    21  N    2.079477   6.607921   5.260602   6.891039   7.390424
    22  C    2.089410   7.202371   5.846127   7.260452   7.881013
    23  O    2.832118   6.118163   4.763411   6.182428   6.747466
    24  O    2.863963   8.202861   6.905940   8.150845   8.859813
    25  H    2.835317   9.012177   7.702183   8.976785   9.702365
    26  H    2.293106   7.021846   5.679146   7.423130   7.773605
    27  H    2.935630   6.482049   5.274911   6.662364   7.365312
    28  H    2.495296   5.739935   4.335993   6.068151   6.467605
    29  C    5.729167   2.566797   1.516925   2.856526   3.477520
    30  N    6.399441   2.512644   1.470366   2.833671   2.727670
    31  O    4.631281   3.639155   2.382717   3.814430   4.459337
    32  O    6.312489   2.938426   2.445574   3.150316   3.970348
    33  H    7.207679   2.504727   2.490514   2.788215   3.515368
    34  H    6.754258   2.947863   2.049312   3.452910   2.811492
    35  H    7.083274   2.548060   2.051642   2.509976   2.687934
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.439648   0.000000
    13  Cu   5.071741   3.415800   0.000000
    14  Cl   6.754265   5.018434   2.236713   0.000000
    15  O    5.535531   3.190807   2.472081   3.539873   0.000000
    16  O    5.407456   4.724036   2.268935   3.368208   4.703225
    17  H    6.157652   5.463898   2.797749   3.219750   5.262326
    18  H    5.768899   5.196289   2.787534   4.063299   5.074550
    19  H    6.430247   4.094528   3.096776   3.901762   0.956596
    20  H    5.009781   2.716367   2.920331   4.369676   0.974814
    21  N    6.823511   5.266136   3.939492   5.593614   3.550499
    22  C    7.735674   6.132891   3.383787   4.296398   4.006965
    23  O    6.728450   5.110291   2.184236   3.314438   3.213278
    24  O    8.803618   7.280422   4.249602   4.688359   5.134593
    25  H    9.555799   8.028294   5.131902   5.589600   5.784802
    26  H    7.127548   5.502236   4.664447   6.278940   3.749789
    27  H    6.619638   5.402333   4.249748   6.098457   4.246260
    28  H    6.031963   4.338411   3.026153   4.779187   2.635921
    29  C    2.862188   2.065648   2.789736   4.931393   3.501505
    30  N    3.447450   2.077614   2.077498   3.320121   3.212516
    31  O    4.063322   2.845322   2.017811   4.254414   2.965754
    32  O    2.779138   2.825718   4.016676   6.197794   4.532170
    33  H    2.048101   2.803603   4.669836   6.761274   5.106877
    34  H    3.846174   2.217564   2.626099   3.312789   3.176487
    35  H    3.605981   2.878154   2.548476   3.470683   4.146830
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.955074   0.000000
    18  H    0.939932   1.523690   0.000000
    19  H    5.286692   5.797843   5.569582   0.000000
    20  H    4.991280   5.676320   5.284627   1.538592   0.000000
    21  N    5.055845   5.756379   4.746127   3.331354   3.366520
    22  C    4.076025   4.430100   3.770882   3.781136   4.379168
    23  O    3.093143   3.514271   2.986156   3.239692   3.642010
    24  O    4.513474   4.630541   4.143844   4.872819   5.606234
    25  H    5.408246   5.541753   4.965779   5.413283   6.203650
    26  H    5.974724   6.696654   5.710001   3.405877   3.420814
    27  H    4.961769   5.723566   4.511100   4.187884   3.950902
    28  H    4.393932   5.119650   4.243384   2.597616   2.476272
    29  C    3.439576   4.350901   3.605805   4.275225   3.062806
    30  N    3.108983   3.651514   3.830932   4.134116   3.323993
    31  O    2.870197   3.772851   2.924462   3.595867   2.733851
    32  O    4.338536   5.280203   4.299848   5.216954   3.914299
    33  H    4.943983   5.852084   4.991443   5.853440   4.445580
    34  H    3.950916   4.363645   4.727204   4.088208   3.381100
    35  H    2.811658   3.211892   3.624397   5.037169   4.310565
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.422197   0.000000
    23  O    2.640446   1.204161   0.000000
    24  O    3.614241   1.299640   2.176224   0.000000
    25  H    3.835299   1.898939   2.989650   0.955673   0.000000
    26  H    1.015699   3.292268   3.543840   4.442262   4.548445
    27  H    1.017014   2.844842   3.037260   3.926731   4.126716
    28  H    1.018136   2.448162   2.186264   3.743861   4.187626
    29  C    4.084853   4.904017   3.971587   6.007318   6.720059
    30  N    5.402458   5.394271   4.210806   6.307210   7.183329
    31  O    3.116001   3.684443   2.768480   4.792267   5.505506
    32  O    4.412816   5.613526   4.855321   6.720864   7.334194
    33  H    5.317040   6.541814   5.735130   7.647552   8.279970
    34  H    5.944187   5.935784   4.764225   6.844559   7.717434
    35  H    6.096772   5.839650   4.644968   6.614889   7.527192
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.640038   0.000000
    28  H    1.653005   1.628708   0.000000
    29  C    4.568383   3.917407   3.287453   0.000000
    30  N    5.950728   5.577287   4.415255   2.404470   0.000000
    31  O    3.767024   3.041099   2.294910   1.221039   2.632148
    32  O    4.780085   3.999481   3.836118   1.292985   3.609941
    33  H    5.611346   4.920865   4.717310   1.892076   3.848166
    34  H    6.397325   6.246848   4.929341   3.213142   1.008812
    35  H    6.734795   6.181420   5.148675   2.934921   1.011542
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160886   0.000000
    33  H    2.984685   0.958062   0.000000
    34  H    3.445289   4.387695   4.538093   0.000000
    35  H    3.194232   4.028640   4.194478   1.618020   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.62D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.547974   -1.629246   -0.165436
      2          6           0        3.353749   -0.917238    0.443173
      3          1           0        4.837987   -2.448660    0.482981
      4          1           0        5.404361   -0.967568   -0.228442
      5          1           0        4.327714   -2.021643   -1.150904
      6          1           0        3.619191   -0.519156    1.418066
      7          6           0       -4.271782   -1.281928   -0.291418
      8          6           0       -2.924052   -0.931326    0.321989
      9          1           0       -4.298483   -1.070593   -1.354527
     10          1           0       -5.042058   -0.700341    0.201281
     11          1           0       -4.523433   -2.327192   -0.131610
     12          1           0       -2.940930   -1.231974    1.367745
     13         29           0       -0.554814    0.825614    0.048477
     14         17           0       -0.442005    3.022675    0.452312
     15          8           0       -0.200576    0.058042    2.371521
     16          8           0       -0.780227    0.979508   -2.203982
     17          1           0       -0.717358    1.870679   -2.541661
     18          1           0       -0.165392    0.457950   -2.687125
     19          1           0        0.646794    0.112386    2.812074
     20          1           0       -0.460036   -0.880522    2.416694
     21          7           0        2.238163   -1.882188    0.670314
     22          6           0        2.762200    0.266144   -0.318166
     23          8           0        1.581717    0.497907   -0.265733
     24          8           0        3.562948    1.048907   -0.977826
     25          1           0        4.477768    0.773424   -0.954928
     26          1           0        2.418640   -2.471976    1.477298
     27          1           0        2.094134   -2.492746   -0.130181
     28          1           0        1.359348   -1.389092    0.815719
     29          6           0       -1.736982   -1.683709   -0.248841
     30          7           0       -2.594204    0.500799    0.275151
     31          8           0       -0.634648   -1.160773   -0.297143
     32          8           0       -1.852223   -2.915956   -0.623135
     33          1           0       -2.748242   -3.250648   -0.568234
     34          1           0       -2.961141    0.968091    1.090441
     35          1           0       -3.035454    0.933768   -0.525507
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4949834      0.2792828      0.2175318
 Leave Link  202 at Tue Mar  9 08:26:04 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1962.6592172307 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2650
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.44D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       7.06%
 GePol: Cavity surface area                          =    349.574 Ang**2
 GePol: Cavity volume                                =    366.964 Ang**3
 Leave Link  301 at Tue Mar  9 08:26:05 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.20D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 08:26:09 2021, MaxMem=   805306368 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 08:26:09 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.001831   -0.002255    0.000779 Ang=  -0.34 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.002201    0.002688   -0.000886 Ang=   0.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.60D-01
 Max alpha theta=  1.174 degrees.
 Max  beta theta=  3.053 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Tue Mar  9 08:26:15 2021, MaxMem=   805306368 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21067500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2627.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.58D-15 for   1895   1090.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2627.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.59D-12 for   1591   1553.
 E= -2901.18288013540    
 DIIS: error= 1.94D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18288013540     IErMin= 1 ErrMin= 1.94D-05
 ErrMax= 1.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 3.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   103.037 Goal=   None    Shift=    0.000
 Gap=   102.441 Goal=   None    Shift=    0.000
 RMSDP=3.73D-05 MaxDP=6.81D-03              OVMax= 2.18D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.41D-05    CP:  1.00D+00
 E= -2901.18288100920     Delta-E=       -0.000000873796 Rises=F Damp=F
 DIIS: error= 8.26D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18288100920     IErMin= 2 ErrMin= 8.26D-06
 ErrMax= 8.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 3.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.910D-01 0.909D+00
 Coeff:      0.910D-01 0.909D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=3.46D-04 DE=-8.74D-07 OVMax= 4.59D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.00D+00  1.05D+00
 E= -2901.18288102753     Delta-E=       -0.000000018334 Rises=F Damp=F
 DIIS: error= 8.13D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18288102753     IErMin= 3 ErrMin= 8.13D-06
 ErrMax= 8.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-01 0.509D+00 0.511D+00
 Coeff:     -0.206D-01 0.509D+00 0.511D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=1.50D-04 DE=-1.83D-08 OVMax= 3.66D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.08D-07    CP:  1.00D+00  1.06D+00  8.52D-01
 E= -2901.18288105808     Delta-E=       -0.000000030549 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18288105808     IErMin= 4 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-01 0.201D+00 0.259D+00 0.555D+00
 Coeff:     -0.153D-01 0.201D+00 0.259D+00 0.555D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.24D-07 MaxDP=5.52D-05 DE=-3.05D-08 OVMax= 1.43D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  1.00D+00  1.07D+00  8.35D-01  1.14D+00
 E= -2901.18288106022     Delta-E=       -0.000000002139 Rises=F Damp=F
 DIIS: error= 2.74D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18288106022     IErMin= 5 ErrMin= 2.74D-06
 ErrMax= 2.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 1.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-02-0.173D-02 0.259D-01 0.238D+00 0.741D+00
 Coeff:     -0.291D-02-0.173D-02 0.259D-01 0.238D+00 0.741D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.58D-08 MaxDP=1.52D-05 DE=-2.14D-09 OVMax= 1.91D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.56D-08    CP:  1.00D+00  1.07D+00  8.55D-01  1.21D+00  1.22D+00
 E= -2901.18288106192     Delta-E=       -0.000000001698 Rises=F Damp=F
 DIIS: error= 2.59D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18288106192     IErMin= 6 ErrMin= 2.59D-06
 ErrMax= 2.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 2.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-02-0.348D-01-0.399D-01-0.604D-01 0.112D+00 0.102D+01
 Coeff:      0.211D-02-0.348D-01-0.399D-01-0.604D-01 0.112D+00 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.78D-08 MaxDP=7.25D-06 DE=-1.70D-09 OVMax= 2.40D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.34D-08    CP:  1.00D+00  1.07D+00  8.67D-01  1.24D+00  1.34D+00
                    CP:  1.58D+00
 E= -2901.18288106377     Delta-E=       -0.000000001848 Rises=F Damp=F
 DIIS: error= 2.30D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18288106377     IErMin= 7 ErrMin= 2.30D-06
 ErrMax= 2.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-10 BMatP= 1.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-02 0.156D-01-0.586D-02-0.180D+00-0.671D+00-0.506D+00
 Coeff-Com:  0.235D+01
 Coeff:      0.173D-02 0.156D-01-0.586D-02-0.180D+00-0.671D+00-0.506D+00
 Coeff:      0.235D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=1.97D-05 DE=-1.85D-09 OVMax= 6.29D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.55D-08    CP:  1.00D+00  1.07D+00  8.75D-01  1.26D+00  1.60D+00
                    CP:  3.00D+00  3.00D+00
 E= -2901.18288106761     Delta-E=       -0.000000003847 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18288106761     IErMin= 8 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-10 BMatP= 7.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-02 0.509D-01 0.548D-01 0.419D-01-0.252D+00-0.148D+01
 Coeff-Com:  0.420D+00 0.217D+01
 Coeff:     -0.246D-02 0.509D-01 0.548D-01 0.419D-01-0.252D+00-0.148D+01
 Coeff:      0.420D+00 0.217D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.99D-07 MaxDP=3.61D-05 DE=-3.85D-09 OVMax= 1.10D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.39D-07    CP:  1.00D+00  1.07D+00  8.78D-01  1.24D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18288107146     Delta-E=       -0.000000003850 Rises=F Damp=F
 DIIS: error= 5.38D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18288107146     IErMin= 9 ErrMin= 5.38D-07
 ErrMax= 5.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02 0.146D-01 0.187D-01 0.640D-01 0.561D-01-0.390D+00
 Coeff-Com: -0.430D+00 0.805D+00 0.863D+00
 Coeff:     -0.122D-02 0.146D-01 0.187D-01 0.640D-01 0.561D-01-0.390D+00
 Coeff:     -0.430D+00 0.805D+00 0.863D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.99D-08 MaxDP=1.01D-05 DE=-3.85D-09 OVMax= 2.67D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.58D-08    CP:  1.00D+00  1.07D+00  8.81D-01  1.24D+00  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.30D+00
 E= -2901.18288107187     Delta-E=       -0.000000000402 Rises=F Damp=F
 DIIS: error= 4.36D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18288107187     IErMin=10 ErrMin= 4.36D-07
 ErrMax= 4.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.694D-02-0.734D-02 0.204D-01 0.810D-01 0.220D+00
 Coeff-Com: -0.281D+00-0.219D+00 0.313D+00 0.880D+00
 Coeff:      0.110D-03-0.694D-02-0.734D-02 0.204D-01 0.810D-01 0.220D+00
 Coeff:     -0.281D+00-0.219D+00 0.313D+00 0.880D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=3.96D-06 DE=-4.02D-10 OVMax= 9.40D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.07D+00  8.82D-01  1.25D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.39D+00  1.46D+00
 E= -2901.18288107188     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 4.02D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18288107188     IErMin=11 ErrMin= 4.02D-07
 ErrMax= 4.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 4.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-03-0.550D-02-0.691D-02-0.123D-01 0.305D-02 0.151D+00
 Coeff-Com:  0.556D-01-0.259D+00-0.190D+00 0.177D+00 0.109D+01
 Coeff:      0.380D-03-0.550D-02-0.691D-02-0.123D-01 0.305D-02 0.151D+00
 Coeff:      0.556D-01-0.259D+00-0.190D+00 0.177D+00 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=2.55D-06 DE=-1.91D-11 OVMax= 7.09D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.82D-09    CP:  1.00D+00  1.07D+00  8.81D-01  1.25D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.43D+00  1.72D+00
                    CP:  1.79D+00
 E= -2901.18288107207     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 3.64D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18288107207     IErMin=12 ErrMin= 3.64D-07
 ErrMax= 3.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 3.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.692D-04 0.582D-02 0.576D-02-0.187D-01-0.728D-01-0.183D+00
 Coeff-Com:  0.270D+00 0.154D+00-0.324D+00-0.739D+00 0.307D+00 0.159D+01
 Coeff:     -0.692D-04 0.582D-02 0.576D-02-0.187D-01-0.728D-01-0.183D+00
 Coeff:      0.270D+00 0.154D+00-0.324D+00-0.739D+00 0.307D+00 0.159D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=3.98D-06 DE=-1.86D-10 OVMax= 1.13D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.09D-09    CP:  1.00D+00  1.07D+00  8.80D-01  1.25D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.48D+00  2.11D+00
                    CP:  3.00D+00  2.53D+00
 E= -2901.18288107226     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 2.97D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18288107226     IErMin=13 ErrMin= 2.97D-07
 ErrMax= 2.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 2.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.559D-03 0.107D-01 0.128D-01 0.447D-02-0.406D-01-0.296D+00
 Coeff-Com:  0.898D-01 0.401D+00 0.459D-01-0.648D+00-0.124D+01 0.926D+00
 Coeff-Com:  0.173D+01
 Coeff:     -0.559D-03 0.107D-01 0.128D-01 0.447D-02-0.406D-01-0.296D+00
 Coeff:      0.898D-01 0.401D+00 0.459D-01-0.648D+00-0.124D+01 0.926D+00
 Coeff:      0.173D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.12D-08 MaxDP=6.83D-06 DE=-1.86D-10 OVMax= 2.00D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.12D-08    CP:  1.00D+00  1.07D+00  8.78D-01  1.25D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.57D+00  2.69D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18288107228     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.84D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18288107228     IErMin=14 ErrMin= 1.84D-07
 ErrMax= 1.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-12 BMatP= 1.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.678D-04-0.306D-02-0.148D-02 0.130D-01 0.661D-01 0.994D-01
 Coeff-Com: -0.223D+00-0.697D-01 0.324D+00 0.594D+00-0.590D+00-0.131D+01
 Coeff-Com:  0.409D+00 0.169D+01
 Coeff:     -0.678D-04-0.306D-02-0.148D-02 0.130D-01 0.661D-01 0.994D-01
 Coeff:     -0.223D+00-0.697D-01 0.324D+00 0.594D+00-0.590D+00-0.131D+01
 Coeff:      0.409D+00 0.169D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.40D-08 MaxDP=7.05D-06 DE=-1.91D-11 OVMax= 2.10D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.00D+00  1.07D+00  8.76D-01  1.24D+00  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00
 E= -2901.18288107236     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 6.79D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18288107236     IErMin=15 ErrMin= 6.79D-08
 ErrMax= 6.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 8.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03-0.552D-02-0.518D-02 0.256D-02 0.478D-01 0.152D+00
 Coeff-Com: -0.128D+00-0.187D+00 0.132D+00 0.514D+00 0.197D+00-0.952D+00
 Coeff-Com: -0.448D+00 0.754D+00 0.926D+00
 Coeff:      0.174D-03-0.552D-02-0.518D-02 0.256D-02 0.478D-01 0.152D+00
 Coeff:     -0.128D+00-0.187D+00 0.132D+00 0.514D+00 0.197D+00-0.952D+00
 Coeff:     -0.448D+00 0.754D+00 0.926D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=2.81D-06 DE=-8.19D-11 OVMax= 8.47D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.06D-09    CP:  1.00D+00  1.07D+00  8.76D-01  1.23D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.69D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.50D+00
 E= -2901.18288107239     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 2.36D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18288107239     IErMin=16 ErrMin= 2.36D-08
 ErrMax= 2.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-13 BMatP= 2.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-04-0.417D-03-0.517D-03-0.195D-02-0.201D-02 0.781D-02
 Coeff-Com:  0.182D-01-0.225D-01-0.334D-01-0.212D-01 0.132D+00 0.692D-01
 Coeff-Com: -0.141D+00-0.171D+00 0.167D+00 0.999D+00
 Coeff:      0.385D-04-0.417D-03-0.517D-03-0.195D-02-0.201D-02 0.781D-02
 Coeff:      0.182D-01-0.225D-01-0.334D-01-0.212D-01 0.132D+00 0.692D-01
 Coeff:     -0.141D+00-0.171D+00 0.167D+00 0.999D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.09D-09 MaxDP=5.88D-07 DE=-3.18D-11 OVMax= 1.77D-06

 Error on total polarization charges =  0.01223
 SCF Done:  E(UBHandHLYP) =  -2901.18288107     A.U. after   16 cycles
            NFock= 16  Conv=0.51D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896826385351D+03 PE=-1.077823096692D+04 EE= 3.017562483264D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 09:08:57 2021, MaxMem=   805306368 cpu:      4631.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 Leave Link  701 at Tue Mar  9 09:09:16 2021, MaxMem=   805306368 cpu:        36.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 09:09:16 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 09:14:05 2021, MaxMem=   805306368 cpu:       577.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.66121849D+00-7.60438102D+00 8.28286137D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000794120   -0.000286459    0.000168024
      2        6           0.000177264    0.000548512   -0.000384065
      3        1           0.000385186   -0.000542911   -0.000728002
      4        1           0.000543198    0.000230831    0.000090750
      5        1           0.000307225   -0.000310139   -0.000590112
      6        1           0.000105848    0.000406213    0.000006229
      7        6          -0.000217353    0.000259675    0.000132931
      8        6           0.000235834   -0.000091685   -0.000079421
      9        1          -0.000118136   -0.000204372   -0.000080121
     10        1          -0.000420081   -0.000362224   -0.000350194
     11        1           0.000413329   -0.000805827   -0.000312318
     12        1          -0.000230484   -0.000423321    0.000069989
     13       29           0.000089487   -0.000495215    0.000499093
     14       17          -0.000181560    0.000614450    0.000350391
     15        8          -0.010609077    0.019535500   -0.007563165
     16        8           0.013194793   -0.001498356    0.010887535
     17        1          -0.001064282    0.000492365   -0.000512975
     18        1          -0.012573976    0.000498772   -0.010680565
     19        1           0.003878717    0.000354070    0.002253623
     20        1           0.007010929   -0.019734578    0.006661444
     21        7          -0.000046066    0.000584816   -0.000809975
     22        6           0.001955559    0.001545364    0.000647489
     23        8          -0.002583990   -0.000570221   -0.000338626
     24        8           0.001676738    0.001201357    0.001385275
     25        1          -0.001686819   -0.000769534   -0.000444703
     26        1           0.000730246   -0.000486854   -0.000962750
     27        1          -0.000079652   -0.000826748    0.000707185
     28        1          -0.001703785    0.000383543   -0.000587004
     29        6          -0.000606720   -0.000337069    0.000374702
     30        7           0.001093789    0.000448620    0.000177471
     31        8           0.000817075    0.001446836    0.000122073
     32        8           0.000310883   -0.000238797    0.000143018
     33        1          -0.000070347   -0.000180210   -0.000074689
     34        1          -0.000346941   -0.000246492   -0.000923186
     35        1          -0.001180951   -0.000139910    0.000744648
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019734578 RMS     0.003986416
 Leave Link  716 at Tue Mar  9 09:14:05 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  22 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   19   20   22
 ITU=  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1
 ITU=  0  0
     Eigenvalues ---   -0.00039   0.00019   0.00029   0.00060   0.00125
     Eigenvalues ---    0.00151   0.00167   0.00211   0.00247   0.00275
     Eigenvalues ---    0.00371   0.00399   0.00414   0.00420   0.00484
     Eigenvalues ---    0.00573   0.00640   0.00664   0.00875   0.00973
     Eigenvalues ---    0.01248   0.01460   0.01609   0.01750   0.01834
     Eigenvalues ---    0.01851   0.02060   0.02275   0.02769   0.02803
     Eigenvalues ---    0.03120   0.03685   0.04177   0.04360   0.04791
     Eigenvalues ---    0.04981   0.05067   0.05523   0.05729   0.05869
     Eigenvalues ---    0.06528   0.06872   0.07104   0.07469   0.08541
     Eigenvalues ---    0.08660   0.08783   0.09314   0.09974   0.11202
     Eigenvalues ---    0.11447   0.12099   0.12710   0.13292   0.13582
     Eigenvalues ---    0.14773   0.15495   0.16113   0.16988   0.17175
     Eigenvalues ---    0.17384   0.18147   0.19390   0.21875   0.22694
     Eigenvalues ---    0.24774   0.26205   0.28585   0.28765   0.31113
     Eigenvalues ---    0.31961   0.34222   0.48623   0.52492   0.53476
     Eigenvalues ---    0.54656   0.72191   0.73470   0.80177   0.81667
     Eigenvalues ---    0.83598   0.86796   0.88410   0.90576   0.93618
     Eigenvalues ---    0.94541   0.96113   0.96774   0.99884   1.05675
     Eigenvalues ---    1.11965   1.14850   1.16326   1.24776   1.28626
     Eigenvalues ---    1.31856   1.62975   1.89971   1.98389
 Eigenvalue     1 is  -3.92D-04 should be greater than     0.000000 Eigenvector:
                          X18       Z11       X17       X16       Y18
   1                    0.34697  -0.28896   0.28309   0.26416   0.26236
                          Y15       Y19       Z10       Y20       Z7
   1                   -0.23842  -0.23424  -0.22087  -0.21159  -0.18933
 RFO step:  Lambda=-3.96061438D-03 EMin=-3.91977008D-04
 Quartic linear search produced a step of -0.03330.
 Maximum step size (   0.600) exceeded in Quadratic search.
    -- Step size scaled by   0.552
 TrRot= -0.004286 -0.000536  0.011845  0.505016 -0.000251 -0.504985
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.84443   0.00079   0.00015  -0.01284  -0.01676  -7.86119
    Y1       -3.25154  -0.00029   0.00042  -0.01616  -0.01646  -3.26800
    Z1       -0.50085   0.00017  -0.00171  -0.02761  -0.01960  -0.52045
    X2       -5.25994   0.00018  -0.00050  -0.03129  -0.03614  -5.29608
    Y2       -3.03665   0.00055   0.00036   0.00839   0.00796  -3.02868
    Z2        0.72402  -0.00038  -0.00027   0.00456   0.01461   0.73863
    X3       -9.21080   0.00039  -0.00039  -0.03290  -0.03764  -9.24843
    Y3       -2.24158  -0.00054   0.00072  -0.00831  -0.00848  -2.25006
    Z3        0.64483  -0.00073  -0.00261  -0.06143  -0.05450   0.59032
    X4       -8.46642   0.00054   0.00005  -0.00383  -0.00778  -8.47420
    Y4       -5.20232   0.00023   0.00047  -0.01859  -0.01885  -5.22117
    Z4       -0.56616   0.00009  -0.00185  -0.00600   0.00150  -0.56466
    X5       -7.86249   0.00031   0.00128   0.00657   0.00418  -7.85831
    Y5       -2.47543  -0.00031   0.00010  -0.04502  -0.04541  -2.52084
    Z5       -2.39517  -0.00059  -0.00183  -0.03925  -0.03126  -2.42643
    X6       -5.30552   0.00011  -0.00156  -0.04870  -0.05499  -5.36051
    Y6       -3.87074   0.00041   0.00073   0.02258   0.02229  -3.84844
    Z6        2.59852   0.00001  -0.00018   0.00912   0.01915   2.61766
    X7        6.26605  -0.00022  -0.00017   0.01830   0.01383   6.27988
    Y7        5.64518   0.00026   0.00103  -0.02386  -0.02308   5.62210
    Z7       -0.62962   0.00013   0.00039  -0.11476  -0.10047  -0.73008
    X8        4.50618   0.00024   0.00041   0.01696   0.01285   4.51903
    Y8        3.70011  -0.00009   0.00043   0.02564   0.02562   3.72572
    Z8        0.54877  -0.00008   0.00012  -0.02491  -0.01151   0.53726
    X9        6.59687  -0.00012  -0.00026  -0.01456  -0.01866   6.57821
    Y9        5.26947  -0.00020   0.00151  -0.09159  -0.09008   5.17939
    Z9       -2.61644  -0.00008   0.00029  -0.10935  -0.09514  -2.71158
   X10        8.05791  -0.00042  -0.00010   0.03402   0.02941   8.08733
   Y10        5.60063  -0.00036   0.00117  -0.01477  -0.01391   5.58672
   Z10        0.36074  -0.00035   0.00025  -0.14540  -0.13085   0.22989
   X11        5.53056   0.00041  -0.00054   0.04683   0.04190   5.57246
   Y11        7.55177  -0.00081   0.00081  -0.00731  -0.00679   7.54498
   Z11       -0.42229  -0.00031   0.00085  -0.16338  -0.14854  -0.57083
   X12        4.14873  -0.00023   0.00043   0.05355   0.04901   4.19774
   Y12        4.26016  -0.00042  -0.00002   0.08020   0.07948   4.33963
   Z12        2.49497   0.00007   0.00024  -0.03104  -0.01750   2.47747
   X13        2.71258   0.00009   0.00058  -0.02595  -0.02966   2.68292
   Y13       -1.58936  -0.00050  -0.00008   0.00571   0.00516  -1.58420
   Z13        0.17405   0.00050   0.00015   0.04021   0.05259   0.22665
   X14        4.86239  -0.00018   0.00156   0.01409   0.01128   4.87367
   Y14       -5.09857   0.00061   0.00017   0.00475   0.00441  -5.09416
   Z14        1.13811   0.00035  -0.00079  -0.03148  -0.01997   1.11814
   X15        1.20202  -0.01061   0.00198  -0.00478  -0.00805   1.19397
   Y15       -0.60972   0.01954  -0.00141  -0.13200  -0.13445  -0.74417
   Z15        4.48473  -0.00756  -0.00032   0.00557   0.01728   4.50200
   X16        3.36212   0.01319  -0.00317   0.11334   0.10681   3.46893
   Y16       -1.74750  -0.00150  -0.00208   0.06128   0.05925  -1.68824
   Z16       -4.06118   0.01089   0.00051   0.08410   0.09701  -3.96416
   X17        4.23733  -0.00106  -0.00251   0.12132   0.11562   4.35295
   Y17       -3.22489   0.00049  -0.00191   0.06918   0.06743  -3.15747
   Z17       -4.61681  -0.00051   0.00081   0.05210   0.06532  -4.55148
   X18        1.87589  -0.01257  -0.00333   0.19139   0.18496   2.06084
   Y18       -1.62916   0.00050  -0.00285   0.20006   0.19736  -1.43179
   Z18       -5.02660  -0.01068   0.00008  -0.12961  -0.11741  -5.14401
   X19       -0.08536   0.00388   0.00188   0.03415   0.03062  -0.05474
   Y19       -1.57043   0.00035  -0.00126  -0.13466  -0.13711  -1.70754
   Z19        5.31387   0.00225   0.00030   0.04107   0.05300   5.36687
   X20        0.59961   0.00701   0.00128   0.04560   0.04156   0.64117
   Y20        1.13113  -0.01973  -0.00078  -0.12393  -0.12578   1.00536
   Z20        4.48561   0.00666   0.00068   0.09331   0.10610   4.59171
   X21       -4.56848  -0.00005  -0.00030  -0.04451  -0.04933  -4.61781
   Y21       -0.32491   0.00058   0.00029   0.00756   0.00704  -0.31788
   Z21        1.07339  -0.00081  -0.00021  -0.00352   0.00707   1.08046
   X22       -3.02818   0.00196  -0.00005  -0.02323  -0.02731  -3.05549
   Y22       -4.29778   0.00155  -0.00010   0.00165   0.00099  -4.29679
   Z22       -0.59856   0.00065   0.00089   0.03539   0.04694  -0.55162
   X23       -0.94555  -0.00258  -0.00021  -0.01887  -0.02317  -0.96872
   Y23       -3.39023  -0.00057  -0.00003  -0.02227  -0.02282  -3.41305
   Z23       -0.46790  -0.00034   0.00099   0.06189   0.07410  -0.39380
   X24       -3.39856   0.00168   0.00032  -0.03123  -0.03460  -3.43316
   Y24       -6.41972   0.00120  -0.00035   0.00939   0.00861  -6.41111
   Z24       -1.77836   0.00139   0.00131   0.02085   0.03247  -1.74589
   X25       -5.11881  -0.00169   0.00057  -0.05211  -0.05520  -5.17401
   Y25       -6.96940  -0.00077  -0.00066   0.05191   0.05077  -6.91862
   Z25       -1.76855  -0.00044   0.00195  -0.08574  -0.07393  -1.84248
   X26       -5.52819   0.00073  -0.00047  -0.04271  -0.04803  -5.57622
   Y26        0.45649  -0.00049   0.00044   0.00395   0.00337   0.45986
   Z26        2.54051  -0.00096  -0.00042  -0.00425   0.00601   2.54652
   X27       -4.94952  -0.00008   0.00018  -0.05402  -0.05804  -5.00756
   Y27        0.72201  -0.00083   0.00025   0.00016  -0.00023   0.72179
   Z27       -0.49261   0.00071  -0.00029  -0.00310   0.00745  -0.48517
   X28       -2.68159  -0.00170  -0.00038  -0.04769  -0.05266  -2.73425
   Y28       -0.14029   0.00038   0.00008   0.01928   0.01857  -0.12171
   Z28        1.40102  -0.00059   0.00021  -0.00164   0.00980   1.41082
   X29        1.88740  -0.00061   0.00023  -0.00702  -0.01106   1.87635
   Y29        3.55836  -0.00034   0.00007   0.01305   0.01271   3.57106
   Z29       -0.60846   0.00037   0.00051   0.02444   0.03764  -0.57083
   X30        5.52689   0.00109   0.00094  -0.00029  -0.00381   5.52309
   Y30        1.11611   0.00045   0.00074   0.02047   0.02078   1.13689
   Z30        0.58969   0.00018  -0.00039   0.01817   0.03097   0.62067
   X31        0.73326   0.00082   0.00033  -0.01125  -0.01512   0.71813
   Y31        1.56101   0.00145  -0.00001   0.01416   0.01371   1.57471
   Z31       -0.66097   0.00012   0.00100   0.06028   0.07347  -0.58750
   X32        0.77137   0.00031  -0.00006  -0.01963  -0.02384   0.74752
   Y32        5.57168  -0.00024  -0.00010   0.00535   0.00491   5.57659
   Z32       -1.42768   0.00014   0.00045   0.02010   0.03324  -1.39444
   X33        1.80521  -0.00007  -0.00020  -0.01438  -0.01879   1.78643
   Y33        7.05576  -0.00018  -0.00001   0.00464   0.00432   7.06009
   Z33       -1.34714  -0.00007   0.00028  -0.02223  -0.00886  -1.35600
   X34        6.54938  -0.00035   0.00139   0.01627   0.01286   6.56224
   Y34        0.84030  -0.00025   0.00076   0.04459   0.04476   0.88506
   Z34        2.17486  -0.00092  -0.00066   0.01111   0.02384   2.19870
   X35        6.72452  -0.00118   0.00063  -0.02075  -0.02425   6.70028
   Y35        0.85834  -0.00014   0.00107  -0.01691  -0.01606   0.84229
   Z35       -0.87769   0.00074  -0.00071   0.00726   0.01997  -0.85771
         Item               Value     Threshold  Converged?
 Maximum Force            0.019735     0.000450     NO 
 RMS     Force            0.003986     0.000300     NO 
 Maximum Displacement     0.197365     0.001800     NO 
 RMS     Displacement     0.057871     0.001200     NO 
 Predicted change in Energy=-2.238200D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 09:14:06 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.159961   -1.729350   -0.275411
      2          6           0       -2.802566   -1.602709    0.390866
      3          1           0       -4.894059   -1.190682    0.312386
      4          1           0       -4.484355   -2.762925   -0.298803
      5          1           0       -4.158439   -1.333971   -1.284014
      6          1           0       -2.836662   -2.036508    1.385208
      7          6           0        3.323168    2.975085   -0.386343
      8          6           0        2.391368    1.971567    0.284306
      9          1           0        3.481037    2.740818   -1.434904
     10          1           0        4.279630    2.956366    0.121654
     11          1           0        2.948818    3.992630   -0.302070
     12          1           0        2.221346    2.296436    1.311020
     13         29           0        1.419741   -0.838324    0.119936
     14         17           0        2.579034   -2.695715    0.591696
     15          8           0        0.631821   -0.393796    2.382358
     16          8           0        1.835680   -0.893380   -2.097745
     17          1           0        2.303481   -1.670859   -2.408541
     18          1           0        1.090552   -0.757672   -2.722091
     19          1           0       -0.028967   -0.903592    2.840026
     20          1           0        0.339292    0.532011    2.429828
     21          7           0       -2.443638   -0.168213    0.571756
     22          6           0       -1.616898   -2.273764   -0.291907
     23          8           0       -0.512625   -1.806106   -0.208391
     24          8           0       -1.816750   -3.392615   -0.923885
     25          1           0       -2.737968   -3.661177   -0.974998
     26          1           0       -2.950809    0.243349    1.347560
     27          1           0       -2.649889    0.381954   -0.256739
     28          1           0       -1.446902   -0.064408    0.746574
     29          6           0        0.992919    1.889726   -0.302068
     30          7           0        2.922692    0.601616    0.328443
     31          8           0        0.380019    0.833302   -0.310890
     32          8           0        0.395571    2.951006   -0.737903
     33          1           0        0.945336    3.736037   -0.717562
     34          1           0        3.472588    0.468356    1.163501
     35          1           0        3.545634    0.445718   -0.453882
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517394   0.000000
     3  H    1.083775   2.133136   0.000000
     4  H    1.083538   2.156422   1.735902   0.000000
     5  H    1.083331   2.171597   1.763565   1.766005   0.000000
     6  H    2.145489   1.085385   2.469667   2.465455   3.060294
     7  C    8.839754   7.686669   9.239300   9.689677   8.680335
     8  C    7.545196   6.305851   7.942170   8.368453   7.502411
     9  H    8.928140   7.853874   9.415516   9.748301   8.659576
    10  H    9.661278   8.427048  10.069308  10.473514   9.569947
    11  H    9.125597   8.053968   9.420988  10.044381   8.935882
    12  H    7.710045   6.425707   7.986629   8.553074   7.785609
    13  Cu   5.664213   4.299485   6.326553   6.223968   5.773459
    14  Cl   6.862929   5.495145   7.628255   7.119619   7.125039
    15  O    5.639913   4.150003   5.954424   6.243128   6.105145
    16  O    6.321983   5.311278   7.154475   6.831855   6.065125
    17  H    6.806597   5.823491   7.709644   7.191546   6.567683
    18  H    5.873525   5.055785   6.723921   6.401012   5.472850
    19  H    5.239555   3.765634   5.490037   5.758458   5.851962
    20  H    5.716236   4.311110   5.902474   6.447449   6.124059
    21  N    2.469940   1.489741   2.667823   3.413931   2.782699
    22  C    2.600737   1.523911   3.504001   2.908890   2.885640
    23  O    3.648760   2.375776   4.454989   4.086358   3.830383
    24  O    2.945778   2.429849   3.980792   2.811290   3.138664
    25  H    2.498689   2.471244   3.522703   2.077009   2.743924
    26  H    2.826239   2.084508   2.627595   3.754991   3.297194
    27  H    2.595818   2.093225   2.798819   3.641057   2.505077
    28  H    3.343228   2.081039   3.652383   4.195345   3.617666
    29  C    6.296872   5.204130   6.672554   7.186634   6.155723
    30  N    7.480777   6.135269   8.019613   8.159529   7.515911
    31  O    5.213432   4.068841   5.683387   6.049391   5.122660
    32  O    6.547710   5.677898   6.799770   7.526984   6.276804
    33  H    7.491997   6.616464   7.709208   8.478998   7.216257
    34  H    8.071939   6.653108   8.571907   8.711628   8.214091
    35  H    8.008681   6.723786   8.630956   8.648709   7.950418
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.136214   0.000000
     8  C    6.678993   1.524818   0.000000
     9  H    8.407687   1.085948   2.175961   0.000000
    10  H    8.784473   1.083157   2.135841   1.762692   0.000000
    11  H    8.524623   1.087491   2.176989   1.770198   1.739092
    12  H    6.660582   2.134389   1.090224   3.053587   2.467110
    13  Cu   4.599296   4.292021   2.977678   4.413244   4.751698
    14  Cl   5.513074   5.802437   4.681157   5.871678   5.921063
    15  O    3.965247   5.124297   3.618393   5.702221   5.444344
    16  O    5.938728   4.484031   3.767078   4.044001   5.071406
    17  H    6.399008   5.168543   4.530609   4.668779   5.631896
    18  H    5.824804   4.936980   4.263718   4.428397   5.661376
    19  H    3.359039   6.057261   4.544917   6.623962   6.391622
    20  H    4.216066   4.775243   3.299485   5.448444   5.170244
    21  N    2.075259   6.637344   5.295146   6.898617   7.427511
    22  C    2.087303   7.208577   5.866946   7.241644   7.892675
    23  O    2.827330   6.132272   4.790276   6.174802   6.764301
    24  O    2.865512   8.200934   6.924047   8.120756   8.863891
    25  H    2.867030   9.006878   7.721641   8.937173   9.707790
    26  H    2.283024   7.059150   5.714552   7.439630   7.819370
    27  H    2.929135   6.512952   5.313555   6.673872   7.401960
    28  H    2.495689   5.768500   4.369348   6.075584   6.504519
    29  C    5.738284   2.571997   1.518615   2.863286   3.481340
    30  N    6.422353   2.510907   1.470040   2.827954   2.725599
    31  O    4.632451   3.640749   2.386510   3.810293   4.461105
    32  O    6.311120   2.948728   2.446919   3.170187   3.978037
    33  H    7.214391   2.518500   2.491606   2.816882   3.525576
    34  H    6.791917   2.950938   2.049797   3.451936   2.815485
    35  H    7.090656   2.540029   2.050723   2.496809   2.678310
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.451194   0.000000
    13  Cu   5.084711   3.447893   0.000000
    14  Cl   6.757922   5.056375   2.239736   0.000000
    15  O    5.640511   3.303286   2.436591   3.506699   0.000000
    16  O    5.323214   4.684372   2.257022   3.321759   4.665853
    17  H    6.076905   5.438870   2.804872   3.182402   5.232404
    18  H    5.645797   5.183845   2.862165   4.117375   5.137922
    19  H    6.535516   4.200232   3.082516   3.881799   0.951837
    20  H    5.123356   2.811948   2.894960   4.337440   0.972083
    21  N    6.866933   5.327577   3.947010   5.622802   3.575978
    22  C    7.753293   6.179661   3.383974   4.308671   3.967708
    23  O    6.753940   5.158881   2.185964   3.315101   3.164863
    24  O    8.811307   7.325730   4.253098   4.701657   5.091135
    25  H    9.558929   8.081696   5.143338   5.626469   5.770883
    26  H    7.182200   5.564862   4.666775   6.307821   3.783120
    27  H    6.662174   5.463702   4.265308   6.126461   4.282083
    28  H    6.073020   4.398662   3.034677   4.812060   2.665591
    29  C    2.871889   2.067970   2.793299   4.933644   3.542740
    30  N    3.449232   2.080806   2.091833   3.325627   3.233806
    31  O    4.071874   2.856892   2.015184   4.254914   2.970313
    32  O    2.791774   2.821347   4.017939   6.198451   4.580343
    33  H    2.062139   2.795675   4.674532   6.763916   5.173327
    34  H    3.852628   2.220191   2.647758   3.337176   3.209187
    35  H    3.599974   2.879891   2.549010   3.449080   4.152029
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959117   0.000000
    18  H    0.981550   1.550297   0.000000
    19  H    5.278125   5.794520   5.675541   0.000000
    20  H    4.976931   5.667494   5.363762   1.537802   0.000000
    21  N    5.095554   5.803038   4.866969   3.393592   3.418691
    22  C    4.133619   4.495887   3.941397   3.769337   4.371144
    23  O    3.149169   3.576228   3.160392   3.215789   3.626673
    24  O    4.578687   4.705843   4.316118   4.853703   5.594515
    25  H    5.462556   5.606480   5.112752   5.431148   6.216526
    26  H    6.006061   6.736472   5.822088   3.475642   3.475543
    27  H    5.013593   5.777557   4.622511   4.255797   4.021861
    28  H    4.421843   5.157597   4.353266   2.664078   2.525778
    29  C    3.417657   4.339650   3.588141   4.326619   3.119916
    30  N    3.050081   3.610906   3.809220   4.157643   3.330859
    31  O    2.879797   3.790866   2.974886   3.621097   2.757530
    32  O    4.324625   5.271886   4.263132   5.276337   3.986129
    33  H    4.912140   5.825675   4.922667   5.927213   4.532013
    34  H    3.894806   4.324642   4.719647   4.117508   3.380116
    35  H    2.723860   3.137441   3.552513   5.044625   4.313219
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421313   0.000000
    23  O    2.649554   1.202122   0.000000
    24  O    3.609251   1.300448   2.174784   0.000000
    25  H    3.831432   1.910059   2.996853   0.960926   0.000000
    26  H    1.014140   3.286797   3.544855   4.434613   4.548066
    27  H    1.015690   2.849762   3.059059   3.922572   4.107379
    28  H    1.017261   2.447160   2.195073   3.742216   4.191349
    29  C    4.099830   4.913847   3.991818   6.015315   6.721969
    30  N    5.426724   5.409299   4.229269   6.323331   7.205098
    31  O    3.123322   3.693494   2.788153   4.802076   5.510284
    32  O    4.416542   5.616686   4.871890   6.720898   7.320945
    33  H    5.328288   6.547055   5.753282   7.647834   8.267513
    34  H    5.979726   5.961569   4.789278   6.873236   7.758687
    35  H    6.107391   5.837255   4.647627   6.611268   7.524746
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.638151   0.000000
    28  H    1.648525   1.628819   0.000000
    29  C    4.580919   3.942776   3.297123   0.000000
    30  N    5.972016   5.607526   4.439794   2.404328   0.000000
    31  O    3.767349   3.063820   2.293852   1.221374   2.632035
    32  O    4.783181   4.013275   3.832897   1.293480   3.611518
    33  H    5.625260   4.938408   4.723334   1.893083   3.850800
    34  H    6.429972   6.285640   4.965788   3.212000   1.008695
    35  H    6.744622   6.198986   5.160110   2.936760   1.012123
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160382   0.000000
    33  H    2.985102   0.958608   0.000000
    34  H    3.445432   4.387131   4.539069   0.000000
    35  H    3.192457   4.034851   4.202056   1.619189   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.51D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.563797   -1.604574   -0.200454
      2          6           0        3.370618   -0.909332    0.428392
      3          1           0        4.868287   -2.428285    0.434647
      4          1           0        5.413265   -0.934775   -0.262335
      5          1           0        4.339503   -1.987061   -1.188889
      6          1           0        3.643443   -0.514223    1.401795
      7          6           0       -4.269604   -1.292799   -0.323161
      8          6           0       -2.934308   -0.949692    0.328248
      9          1           0       -4.269115   -1.069949   -1.385997
     10          1           0       -5.049618   -0.711615    0.153319
     11          1           0       -4.532233   -2.338271   -0.179462
     12          1           0       -2.975714   -1.255395    1.373915
     13         29           0       -0.550809    0.815163    0.062200
     14         17           0       -0.464562    3.026104    0.409645
     15          8           0       -0.147731    0.133482    2.366504
     16          8           0       -0.865295    0.968972   -2.167506
     17          1           0       -0.815099    1.855944   -2.528983
     18          1           0       -0.325899    0.403304   -2.761233
     19          1           0        0.685671    0.209147    2.820056
     20          1           0       -0.426451   -0.792391    2.466591
     21          7           0        2.267238   -1.881829    0.665310
     22          6           0        2.767114    0.271866   -0.321847
     23          8           0        1.591066    0.510556   -0.250891
     24          8           0        3.561142    1.047638   -0.999241
     25          1           0        4.473881    0.749200   -1.034184
     26          1           0        2.455692   -2.462575    1.475061
     27          1           0        2.127825   -2.498598   -0.129540
     28          1           0        1.384791   -1.397989    0.813653
     29          6           0       -1.732322   -1.700459   -0.217434
     30          7           0       -2.603212    0.482099    0.291273
     31          8           0       -0.631432   -1.172971   -0.256847
     32          8           0       -1.835505   -2.936612   -0.584001
     33          1           0       -2.731560   -3.274853   -0.543891
     34          1           0       -2.982405    0.948020    1.101580
     35          1           0       -3.031177    0.916419   -0.516566
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4958509      0.2784154      0.2165057
 Leave Link  202 at Tue Mar  9 09:14:06 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1961.3238769950 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2662
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.48D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     196
 GePol: Fraction of low-weight points (<1% of avg)   =       7.36%
 GePol: Cavity surface area                          =    350.451 Ang**2
 GePol: Cavity volume                                =    367.230 Ang**3
 Leave Link  301 at Tue Mar  9 09:14:07 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.20D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   540   540   540   540 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 09:14:10 2021, MaxMem=   805306368 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 09:14:10 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983    0.004229   -0.003100   -0.002620 Ang=   0.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.76991820860    
 Leave Link  401 at Tue Mar  9 09:14:34 2021, MaxMem=   805306368 cpu:        46.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21258732.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2656.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.73D-15 for   1985    629.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2656.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.28D-10 for   1934   1894.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    424.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.76D-15 for   1956   1120.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    310.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.33D-16 for   2662   1390.
 E= -2901.17698426617    
 DIIS: error= 2.33D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17698426617     IErMin= 1 ErrMin= 2.33D-03
 ErrMax= 2.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 2.19D-02
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.33D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.426 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 GapD=    0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.02D-03 MaxDP=1.33D-01              OVMax= 1.80D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.01D-03    CP:  1.01D+00
 E= -2901.18317262229     Delta-E=       -0.006188356116 Rises=F Damp=F
 DIIS: error= 4.08D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18317262229     IErMin= 2 ErrMin= 4.08D-04
 ErrMax= 4.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 2.19D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03
 Coeff-Com: -0.424D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.423D-01 0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=9.45D-03 DE=-6.19D-03 OVMax= 6.27D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.35D-05    CP:  1.01D+00  1.07D+00
 E= -2901.18331939513     Delta-E=       -0.000146772844 Rises=F Damp=F
 DIIS: error= 5.05D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18331939513     IErMin= 2 ErrMin= 4.08D-04
 ErrMax= 5.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-04 BMatP= 1.02D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03
 Coeff-Com: -0.635D-01 0.540D+00 0.524D+00
 Coeff-En:   0.000D+00 0.157D+00 0.843D+00
 Coeff:     -0.632D-01 0.538D+00 0.525D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.89D-05 MaxDP=2.21D-03 DE=-1.47D-04 OVMax= 2.62D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.43D-05    CP:  1.01D+00  1.07D+00  8.11D-01
 E= -2901.18347164569     Delta-E=       -0.000152250559 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18347164569     IErMin= 4 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 9.57D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com: -0.922D-02 0.333D-01 0.104D+00 0.872D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.921D-02 0.332D-01 0.104D+00 0.872D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.24D-06 MaxDP=3.39D-04 DE=-1.52D-04 OVMax= 6.69D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.26D-06    CP:  1.01D+00  1.08D+00  8.53D-01  1.05D+00
 E= -2901.18347570945     Delta-E=       -0.000004063761 Rises=F Damp=F
 DIIS: error= 9.45D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18347570945     IErMin= 5 ErrMin= 9.45D-05
 ErrMax= 9.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-02-0.499D-01-0.410D-02 0.530D+00 0.521D+00
 Coeff:      0.257D-02-0.499D-01-0.410D-02 0.530D+00 0.521D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.59D-06 MaxDP=4.18D-04 DE=-4.06D-06 OVMax= 4.84D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.07D-06    CP:  1.01D+00  1.07D+00  8.60D-01  1.07D+00  1.07D+00
 E= -2901.18347775287     Delta-E=       -0.000002043424 Rises=F Damp=F
 DIIS: error= 9.14D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18347775287     IErMin= 6 ErrMin= 9.14D-05
 ErrMax= 9.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.26D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-02-0.199D-01-0.153D-01 0.341D-01 0.170D+00 0.829D+00
 Coeff:      0.190D-02-0.199D-01-0.153D-01 0.341D-01 0.170D+00 0.829D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=1.82D-04 DE=-2.04D-06 OVMax= 5.52D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  1.01D+00  1.07D+00  8.64D-01  1.09D+00  1.17D+00
                    CP:  1.18D+00
 E= -2901.18347905901     Delta-E=       -0.000001306133 Rises=F Damp=F
 DIIS: error= 8.47D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18347905901     IErMin= 7 ErrMin= 8.47D-05
 ErrMax= 8.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-07 BMatP= 1.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03 0.265D-02-0.370D-02-0.806D-01-0.399D-01 0.206D+00
 Coeff-Com:  0.915D+00
 Coeff:      0.151D-03 0.265D-02-0.370D-02-0.806D-01-0.399D-01 0.206D+00
 Coeff:      0.915D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=2.00D-04 DE=-1.31D-06 OVMax= 6.08D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.01D+00  1.07D+00  8.64D-01  1.10D+00  1.28D+00
                    CP:  1.36D+00  1.62D+00
 E= -2901.18348032748     Delta-E=       -0.000001268470 Rises=F Damp=F
 DIIS: error= 7.79D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18348032748     IErMin= 8 ErrMin= 7.79D-05
 ErrMax= 7.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-07 BMatP= 7.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-02 0.233D-01 0.144D-01-0.811D-01-0.204D+00-0.734D+00
 Coeff-Com:  0.424D+00 0.156D+01
 Coeff:     -0.198D-02 0.233D-01 0.144D-01-0.811D-01-0.204D+00-0.734D+00
 Coeff:      0.424D+00 0.156D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.90D-06 MaxDP=4.80D-04 DE=-1.27D-06 OVMax= 1.45D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.01D+00  1.07D+00  8.63D-01  1.11D+00  1.44D+00
                    CP:  1.81D+00  3.00D+00  2.92D+00
 E= -2901.18348296588     Delta-E=       -0.000002638400 Rises=F Damp=F
 DIIS: error= 6.18D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18348296588     IErMin= 9 ErrMin= 6.18D-05
 ErrMax= 6.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 6.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.808D-03 0.374D-02 0.874D-02 0.835D-01-0.101D-01-0.426D+00
 Coeff-Com: -0.122D+01 0.413D+00 0.215D+01
 Coeff:     -0.808D-03 0.374D-02 0.874D-02 0.835D-01-0.101D-01-0.426D+00
 Coeff:     -0.122D+01 0.413D+00 0.215D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.95D-06 MaxDP=9.96D-04 DE=-2.64D-06 OVMax= 3.01D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.71D-06    CP:  1.01D+00  1.08D+00  8.63D-01  1.13D+00  1.72D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18348681486     Delta-E=       -0.000003848980 Rises=F Damp=F
 DIIS: error= 2.95D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18348681486     IErMin=10 ErrMin= 2.95D-05
 ErrMax= 2.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 4.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-02-0.162D-01-0.657D-02 0.108D+00 0.155D+00 0.349D+00
 Coeff-Com: -0.110D+01-0.105D+01 0.132D+01 0.124D+01
 Coeff:      0.105D-02-0.162D-01-0.657D-02 0.108D+00 0.155D+00 0.349D+00
 Coeff:     -0.110D+01-0.105D+01 0.132D+01 0.124D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.74D-06 MaxDP=9.79D-04 DE=-3.85D-06 OVMax= 2.96D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.36D-06    CP:  1.01D+00  1.08D+00  8.64D-01  1.16D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2901.18348859409     Delta-E=       -0.000001779232 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18348859409     IErMin=11 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 2.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-03-0.419D-02-0.279D-02 0.108D-01 0.305D-01 0.146D+00
 Coeff-Com: -0.395D-01-0.266D+00-0.881D-01 0.259D+00 0.954D+00
 Coeff:      0.357D-03-0.419D-02-0.279D-02 0.108D-01 0.305D-01 0.146D+00
 Coeff:     -0.395D-01-0.266D+00-0.881D-01 0.259D+00 0.954D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=1.98D-04 DE=-1.78D-06 OVMax= 5.85D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.10D-07    CP:  1.01D+00  1.08D+00  8.63D-01  1.16D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.24D+00
 E= -2901.18348875050     Delta-E=       -0.000000156409 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18348875050     IErMin=12 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 4.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-03 0.411D-02 0.135D-02-0.300D-01-0.464D-01-0.615D-01
 Coeff-Com:  0.319D+00 0.270D+00-0.438D+00-0.322D+00 0.250D+00 0.105D+01
 Coeff:     -0.250D-03 0.411D-02 0.135D-02-0.300D-01-0.464D-01-0.615D-01
 Coeff:      0.319D+00 0.270D+00-0.438D+00-0.322D+00 0.250D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.94D-07 MaxDP=1.06D-04 DE=-1.56D-07 OVMax= 2.97D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.35D-07    CP:  1.01D+00  1.08D+00  8.62D-01  1.17D+00  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.34D+00  1.62D+00
 E= -2901.18348883431     Delta-E=       -0.000000083807 Rises=F Damp=F
 DIIS: error= 9.64D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18348883431     IErMin=13 ErrMin= 9.64D-06
 ErrMax= 9.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 3.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-03 0.337D-02 0.171D-02-0.140D-01-0.315D-01-0.818D-01
 Coeff-Com:  0.114D+00 0.206D+00-0.939D-01-0.218D+00-0.383D+00 0.298D+00
 Coeff-Com:  0.120D+01
 Coeff:     -0.254D-03 0.337D-02 0.171D-02-0.140D-01-0.315D-01-0.818D-01
 Coeff:      0.114D+00 0.206D+00-0.939D-01-0.218D+00-0.383D+00 0.298D+00
 Coeff:      0.120D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.91D-07 MaxDP=9.21D-05 DE=-8.38D-08 OVMax= 2.43D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.39D-07    CP:  1.01D+00  1.08D+00  8.62D-01  1.17D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.41D+00  2.30D+00  1.81D+00
 E= -2901.18348891135     Delta-E=       -0.000000077041 Rises=F Damp=F
 DIIS: error= 8.38D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18348891135     IErMin=14 ErrMin= 8.38D-06
 ErrMax= 8.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 2.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.894D-04-0.196D-02-0.309D-03 0.184D-01 0.307D-01 0.124D-01
 Coeff-Com: -0.223D+00-0.157D+00 0.356D+00 0.190D+00-0.366D+00-0.991D+00
 Coeff-Com:  0.350D+00 0.178D+01
 Coeff:      0.894D-04-0.196D-02-0.309D-03 0.184D-01 0.307D-01 0.124D-01
 Coeff:     -0.223D+00-0.157D+00 0.356D+00 0.190D+00-0.366D+00-0.991D+00
 Coeff:      0.350D+00 0.178D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.48D-04 DE=-7.70D-08 OVMax= 3.81D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.01D+00  1.08D+00  8.61D-01  1.17D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18348902227     Delta-E=       -0.000000110920 Rises=F Damp=F
 DIIS: error= 5.88D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18348902227     IErMin=15 ErrMin= 5.88D-06
 ErrMax= 5.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-03-0.377D-02-0.142D-02 0.188D-01 0.478D-01 0.605D-01
 Coeff-Com: -0.184D+00-0.241D+00 0.243D+00 0.249D+00 0.193D+00-0.852D+00
 Coeff-Com: -0.109D+01 0.104D+01 0.152D+01
 Coeff:      0.259D-03-0.377D-02-0.142D-02 0.188D-01 0.478D-01 0.605D-01
 Coeff:     -0.184D+00-0.241D+00 0.243D+00 0.249D+00 0.193D+00-0.852D+00
 Coeff:     -0.109D+01 0.104D+01 0.152D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=2.01D-04 DE=-1.11D-07 OVMax= 5.29D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.48D-07    CP:  1.01D+00  1.08D+00  8.61D-01  1.18D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18348911404     Delta-E=       -0.000000091769 Rises=F Damp=F
 DIIS: error= 2.91D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18348911404     IErMin=16 ErrMin= 2.91D-06
 ErrMax= 2.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-09 BMatP= 1.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.918D-05 0.711D-04 0.305D-05-0.307D-02 0.300D-03-0.177D-02
 Coeff-Com:  0.488D-01 0.231D-01-0.809D-01-0.405D-01 0.170D+00 0.180D+00
 Coeff-Com: -0.378D+00-0.469D+00 0.382D+00 0.117D+01
 Coeff:      0.918D-05 0.711D-04 0.305D-05-0.307D-02 0.300D-03-0.177D-02
 Coeff:      0.488D-01 0.231D-01-0.809D-01-0.405D-01 0.170D+00 0.180D+00
 Coeff:     -0.378D+00-0.469D+00 0.382D+00 0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.91D-07 MaxDP=9.78D-05 DE=-9.18D-08 OVMax= 2.72D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.01D+00  1.08D+00  8.61D-01  1.18D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00
 E= -2901.18348913278     Delta-E=       -0.000000018745 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18348913278     IErMin=17 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-10 BMatP= 2.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.443D-04 0.726D-03 0.241D-03-0.432D-02-0.912D-02-0.111D-01
 Coeff-Com:  0.474D-01 0.542D-01-0.704D-01-0.630D-01 0.101D-01 0.258D+00
 Coeff-Com:  0.143D+00-0.405D+00-0.270D+00 0.402D+00 0.918D+00
 Coeff:     -0.443D-04 0.726D-03 0.241D-03-0.432D-02-0.912D-02-0.111D-01
 Coeff:      0.474D-01 0.542D-01-0.704D-01-0.630D-01 0.101D-01 0.258D+00
 Coeff:      0.143D+00-0.405D+00-0.270D+00 0.402D+00 0.918D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.45D-07 MaxDP=2.80D-05 DE=-1.87D-08 OVMax= 8.67D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.69D-08    CP:  1.01D+00  1.08D+00  8.61D-01  1.18D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.51D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.33D+00
 E= -2901.18348913502     Delta-E=       -0.000000002240 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18348913502     IErMin=18 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 8.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.473D-05 0.522D-04 0.932D-05-0.485D-04-0.680D-03-0.769D-03
 Coeff-Com: -0.208D-02-0.880D-03 0.660D-02 0.122D-03-0.276D-01 0.142D-01
 Coeff-Com:  0.103D+00 0.157D-01-0.145D+00-0.166D+00 0.204D+00 0.999D+00
 Coeff:     -0.473D-05 0.522D-04 0.932D-05-0.485D-04-0.680D-03-0.769D-03
 Coeff:     -0.208D-02-0.880D-03 0.660D-02 0.122D-03-0.276D-01 0.142D-01
 Coeff:      0.103D+00 0.157D-01-0.145D+00-0.166D+00 0.204D+00 0.999D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.09D-08 MaxDP=7.11D-06 DE=-2.24D-09 OVMax= 2.74D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.15D-08    CP:  1.01D+00  1.08D+00  8.61D-01  1.18D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.51D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.44D+00  1.49D+00
 E= -2901.18348913568     Delta-E=       -0.000000000656 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18348913568     IErMin=19 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 2.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.772D-05-0.137D-03-0.234D-04 0.797D-03 0.234D-02 0.774D-03
 Coeff-Com: -0.862D-02-0.119D-01 0.169D-01 0.119D-01-0.812D-02-0.671D-01
 Coeff-Com: -0.260D-01 0.116D+00 0.647D-01-0.131D+00-0.271D+00 0.395D-01
 Coeff-Com:  0.127D+01
 Coeff:      0.772D-05-0.137D-03-0.234D-04 0.797D-03 0.234D-02 0.774D-03
 Coeff:     -0.862D-02-0.119D-01 0.169D-01 0.119D-01-0.812D-02-0.671D-01
 Coeff:     -0.260D-01 0.116D+00 0.647D-01-0.131D+00-0.271D+00 0.395D-01
 Coeff:      0.127D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.90D-08 MaxDP=5.31D-06 DE=-6.56D-10 OVMax= 1.93D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  1.01D+00  1.08D+00  8.61D-01  1.18D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.49D+00  1.92D+00  1.74D+00
 E= -2901.18348913618     Delta-E=       -0.000000000500 Rises=F Damp=F
 DIIS: error= 8.97D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18348913618     IErMin=20 ErrMin= 8.97D-07
 ErrMax= 8.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 1.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-05-0.721D-05 0.693D-05 0.269D-04-0.161D-04 0.900D-04
 Coeff-Com:  0.115D-02 0.360D-02-0.466D-02-0.176D-02 0.108D-01-0.215D-01
 Coeff-Com: -0.623D-01 0.134D-01 0.103D+00 0.840D-01-0.192D+00-0.686D+00
 Coeff-Com:  0.284D+00 0.147D+01
 Coeff:      0.102D-05-0.721D-05 0.693D-05 0.269D-04-0.161D-04 0.900D-04
 Coeff:      0.115D-02 0.360D-02-0.466D-02-0.176D-02 0.108D-01-0.215D-01
 Coeff:     -0.623D-01 0.134D-01 0.103D+00 0.840D-01-0.192D+00-0.686D+00
 Coeff:      0.284D+00 0.147D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.77D-08 MaxDP=6.74D-06 DE=-5.00D-10 OVMax= 2.61D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18348913668     Delta-E=       -0.000000000506 Rises=F Damp=F
 DIIS: error= 6.99D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18348913668     IErMin=20 ErrMin= 6.99D-07
 ErrMax= 6.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-11 BMatP= 1.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-04-0.475D-04-0.127D-03-0.204D-02 0.286D-02 0.191D-02
 Coeff-Com:  0.721D-02-0.116D-01-0.517D-02 0.701D-02 0.524D-01 0.224D-01
 Coeff-Com: -0.998D-01-0.622D-01 0.127D+00 0.288D+00 0.396D-02-0.136D+01
 Coeff-Com: -0.958D-01 0.213D+01
 Coeff:      0.380D-04-0.475D-04-0.127D-03-0.204D-02 0.286D-02 0.191D-02
 Coeff:      0.721D-02-0.116D-01-0.517D-02 0.701D-02 0.524D-01 0.224D-01
 Coeff:     -0.998D-01-0.622D-01 0.127D+00 0.288D+00 0.396D-02-0.136D+01
 Coeff:     -0.958D-01 0.213D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.78D-08 MaxDP=1.04D-05 DE=-5.06D-10 OVMax= 4.23D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.77D-08    CP:  1.00D+00
 E= -2901.18348913717     Delta-E=       -0.000000000488 Rises=F Damp=F
 DIIS: error= 3.50D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18348913717     IErMin=20 ErrMin= 3.50D-07
 ErrMax= 3.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 7.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-04-0.718D-04-0.234D-04 0.179D-03 0.128D-02-0.219D-02
 Coeff-Com: -0.328D-03-0.170D-03-0.926D-03 0.286D-01 0.366D-01-0.367D-01
 Coeff-Com: -0.715D-01-0.126D-01 0.163D+00 0.328D+00-0.503D+00-0.746D+00
 Coeff-Com:  0.597D+00 0.122D+01
 Coeff:     -0.126D-04-0.718D-04-0.234D-04 0.179D-03 0.128D-02-0.219D-02
 Coeff:     -0.328D-03-0.170D-03-0.926D-03 0.286D-01 0.366D-01-0.367D-01
 Coeff:     -0.715D-01-0.126D-01 0.163D+00 0.328D+00-0.503D+00-0.746D+00
 Coeff:      0.597D+00 0.122D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.59D-08 MaxDP=6.43D-06 DE=-4.88D-10 OVMax= 2.59D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  1.61D+00
 E= -2901.18348913734     Delta-E=       -0.000000000170 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18348913734     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-12 BMatP= 3.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-03 0.437D-03-0.835D-03 0.131D-02-0.165D-02 0.140D-02
 Coeff-Com: -0.684D-04-0.244D-02-0.399D-02 0.599D-02 0.146D-01-0.491D-02
 Coeff-Com: -0.362D-01-0.308D-01 0.850D-01 0.234D+00-0.161D+00-0.425D+00
 Coeff-Com:  0.248D+00 0.108D+01
 Coeff:     -0.200D-03 0.437D-03-0.835D-03 0.131D-02-0.165D-02 0.140D-02
 Coeff:     -0.684D-04-0.244D-02-0.399D-02 0.599D-02 0.146D-01-0.491D-02
 Coeff:     -0.362D-01-0.308D-01 0.850D-01 0.234D+00-0.161D+00-0.425D+00
 Coeff:      0.248D+00 0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.17D-08 MaxDP=2.39D-06 DE=-1.70D-10 OVMax= 9.72D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.24D-09    CP:  1.00D+00  1.82D+00  1.49D+00
 E= -2901.18348913745     Delta-E=       -0.000000000114 Rises=F Damp=F
 DIIS: error= 4.75D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18348913745     IErMin=20 ErrMin= 4.75D-08
 ErrMax= 4.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 7.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D-04 0.515D-04-0.583D-03 0.641D-03 0.334D-03 0.196D-03
 Coeff-Com: -0.280D-03-0.124D-01-0.128D-01 0.175D-01 0.252D-01-0.155D-02
 Coeff-Com: -0.603D-01-0.933D-01 0.214D+00 0.221D+00-0.275D+00-0.412D+00
 Coeff-Com:  0.187D+00 0.120D+01
 Coeff:      0.321D-04 0.515D-04-0.583D-03 0.641D-03 0.334D-03 0.196D-03
 Coeff:     -0.280D-03-0.124D-01-0.128D-01 0.175D-01 0.252D-01-0.155D-02
 Coeff:     -0.603D-01-0.933D-01 0.214D+00 0.221D+00-0.275D+00-0.412D+00
 Coeff:      0.187D+00 0.120D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=1.14D-06 DE=-1.14D-10 OVMax= 4.40D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.62D-09    CP:  1.00D+00  1.92D+00  1.72D+00  1.72D+00
 E= -2901.18348913742     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18348913745     IErMin=20 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-13 BMatP= 2.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.453D-03-0.158D-03-0.324D-03-0.272D-03 0.269D-03 0.107D-02
 Coeff-Com:  0.459D-03-0.233D-02-0.223D-02 0.177D-02 0.669D-02 0.430D-02
 Coeff-Com: -0.161D-01-0.422D-01 0.273D-01 0.825D-01-0.329D-01-0.219D+00
 Coeff-Com: -0.623D-01 0.125D+01
 Coeff:      0.453D-03-0.158D-03-0.324D-03-0.272D-03 0.269D-03 0.107D-02
 Coeff:      0.459D-03-0.233D-02-0.223D-02 0.177D-02 0.669D-02 0.430D-02
 Coeff:     -0.161D-01-0.422D-01 0.273D-01 0.825D-01-0.329D-01-0.219D+00
 Coeff:     -0.623D-01 0.125D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.25D-09 MaxDP=8.28D-07 DE= 3.09D-11 OVMax= 9.10D-07

 Error on total polarization charges =  0.01221
 SCF Done:  E(UBHandHLYP) =  -2901.18348914     A.U. after   25 cycles
            NFock= 25  Conv=0.42D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896747226033D+03 PE=-1.077578570759D+04 EE= 3.016531115423D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Mar  9 10:16:22 2021, MaxMem=   805306368 cpu:      7413.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Tue Mar  9 10:16:41 2021, MaxMem=   805306368 cpu:        36.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 10:16:42 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 10:21:30 2021, MaxMem=   805306368 cpu:       576.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.64474998D+00-7.69020211D+00 7.73075220D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000618994   -0.000026028    0.000474526
      2        6          -0.000578413   -0.000212513   -0.000219235
      3        1           0.000099490   -0.000262965   -0.000541580
      4        1           0.000251010   -0.000262772    0.000196527
      5        1           0.000549204   -0.000065874   -0.000555641
      6        1          -0.000058624   -0.000053182    0.000197478
      7        6          -0.001313866   -0.000141496   -0.000389957
      8        6           0.000207158    0.000154260    0.000058131
      9        1          -0.000645027   -0.000080436    0.000871827
     10        1          -0.000222198   -0.000519080    0.000058301
     11        1           0.000391821   -0.001272173   -0.000501857
     12        1           0.000207982   -0.000503309   -0.001145806
     13       29           0.001040776   -0.000361481    0.001183846
     14       17          -0.000303270    0.000621502    0.000435295
     15        8          -0.005079714    0.020631980   -0.008691669
     16        8          -0.018685566   -0.000037025   -0.018223387
     17        1          -0.002531624    0.003475826    0.001371417
     18        1           0.020534489   -0.003791311    0.016188199
     19        1          -0.000259345   -0.002002149    0.003647732
     20        1           0.005369674   -0.018069803    0.005859358
     21        7           0.000544545    0.000645921   -0.000682677
     22        6          -0.000665067   -0.000267974   -0.000958953
     23        8          -0.000177377    0.000867508    0.000184975
     24        8          -0.002251489   -0.000909206   -0.000203749
     25        1           0.003802450    0.001518157    0.001149886
     26        1          -0.000095714    0.000133287   -0.000124926
     27        1          -0.000189204   -0.000076047   -0.000117137
     28        1          -0.000595356    0.000337331   -0.000611407
     29        6          -0.000118862   -0.000241432   -0.000076357
     30        7           0.001070470    0.000050373   -0.000145220
     31        8           0.000805062    0.001652376    0.000404553
     32        8           0.000810129    0.000188242    0.000197954
     33        1          -0.000604313   -0.000760453    0.000230026
     34        1          -0.000495973   -0.000287364   -0.000907574
     35        1          -0.001432252   -0.000072690    0.001387103
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020631980 RMS     0.004767428
 Leave Link  716 at Tue Mar  9 10:21:31 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  23 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   22   23
 DE= -6.08D-04 DEPred=-2.24D-03 R= 2.72D-01
 Trust test= 2.72D-01 RLast= 5.93D-01 DXMaxT set to 6.00D-01
 ITU=  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0
 ITU=  1  0  0
     Eigenvalues ---   -0.00143   0.00019   0.00050   0.00069   0.00145
     Eigenvalues ---    0.00152   0.00169   0.00234   0.00246   0.00278
     Eigenvalues ---    0.00385   0.00401   0.00419   0.00423   0.00474
     Eigenvalues ---    0.00576   0.00655   0.00723   0.00868   0.00973
     Eigenvalues ---    0.01254   0.01473   0.01634   0.01753   0.01841
     Eigenvalues ---    0.01898   0.02059   0.02303   0.02803   0.02870
     Eigenvalues ---    0.03126   0.03759   0.04177   0.04597   0.04810
     Eigenvalues ---    0.04991   0.05067   0.05523   0.05754   0.05869
     Eigenvalues ---    0.06534   0.06924   0.07108   0.07494   0.08541
     Eigenvalues ---    0.08661   0.08782   0.09350   0.09973   0.11203
     Eigenvalues ---    0.11446   0.12098   0.12710   0.13289   0.13573
     Eigenvalues ---    0.14772   0.15495   0.16113   0.16988   0.17175
     Eigenvalues ---    0.17395   0.18151   0.19384   0.21876   0.22694
     Eigenvalues ---    0.24774   0.26206   0.28583   0.28765   0.31115
     Eigenvalues ---    0.31962   0.34226   0.48628   0.52507   0.53482
     Eigenvalues ---    0.54653   0.72193   0.73467   0.80139   0.81667
     Eigenvalues ---    0.83600   0.86815   0.88400   0.90587   0.93624
     Eigenvalues ---    0.94539   0.96251   0.96778   0.99882   1.05693
     Eigenvalues ---    1.11972   1.14853   1.16332   1.24774   1.28849
     Eigenvalues ---    1.31857   1.62973   1.90015   1.98384
 Eigenvalue     1 is  -1.43D-03 should be greater than     0.000000 Eigenvector:
                          X17       Z11       Z10       Y19       X16
   1                    0.34711  -0.31362  -0.26342  -0.22268   0.22134
                          Z7        X18       Y20       Z9        Y9
   1                   -0.21407   0.20225  -0.20170  -0.20008  -0.19634
 RFO step:  Lambda=-4.70679578D-03 EMin=-1.43487033D-03
 Quartic linear search produced a step of -0.34484.
 Maximum step size (   0.600) exceeded in Quadratic search.
    -- Step size scaled by   0.563
 TrRot= -0.001395  0.005871  0.007328  1.729740 -0.002220 -1.729565
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.86119   0.00062   0.00578  -0.00113   0.00362  -7.85756
    Y1       -3.26800  -0.00003   0.00567  -0.00728   0.00411  -3.26388
    Z1       -0.52045   0.00047   0.00676  -0.04336  -0.03368  -0.55414
    X2       -5.29608  -0.00058   0.01246  -0.02142  -0.00957  -5.30566
    Y2       -3.02868  -0.00021  -0.00275   0.01768   0.01829  -3.01040
    Z2        0.73863  -0.00022  -0.00504  -0.00664  -0.00909   0.72954
    X3       -9.24843   0.00010   0.01298  -0.02375  -0.01159  -9.26002
    Y3       -2.25006  -0.00026   0.00292   0.00338   0.00940  -2.24066
    Z3        0.59032  -0.00054   0.01880  -0.08158  -0.05713   0.53320
    X4       -8.47420   0.00025   0.00268   0.00617   0.00816  -8.46604
    Y4       -5.22117  -0.00026   0.00650  -0.00988   0.00231  -5.21886
    Z4       -0.56466   0.00020  -0.00052  -0.02503  -0.02670  -0.59135
    X5       -7.85831   0.00055  -0.00144   0.02750   0.02425  -7.83406
    Y5       -2.52084  -0.00007   0.01566  -0.03455  -0.00897  -2.52981
    Z5       -2.42643  -0.00056   0.01078  -0.05436  -0.03907  -2.46550
    X6       -5.36051  -0.00006   0.01896  -0.03752  -0.01837  -5.37888
    Y6       -3.84844  -0.00005  -0.00769   0.01362   0.00517  -3.84327
    Z6        2.61766   0.00020  -0.00660  -0.00820  -0.01402   2.60365
    X7        6.27988  -0.00131  -0.00477  -0.00372  -0.01115   6.26873
    Y7        5.62210  -0.00014   0.00796  -0.06020  -0.04347   5.57863
    Z7       -0.73008  -0.00039   0.03464  -0.13265  -0.08067  -0.81076
    X8        4.51903   0.00021  -0.00443  -0.00007  -0.00637   4.51266
    Y8        3.72572   0.00015  -0.00883  -0.00168  -0.00498   3.72075
    Z8        0.53726   0.00006   0.00397  -0.02957  -0.01172   0.52555
    X9        6.57821  -0.00065   0.00644  -0.04814  -0.04497   6.53323
    Y9        5.17939  -0.00008   0.03106  -0.13481  -0.09060   5.08879
    Z9       -2.71158   0.00087   0.03281  -0.12592  -0.07694  -2.78852
   X10        8.08733  -0.00022  -0.01014   0.01508   0.00261   8.08994
   Y10        5.58672  -0.00052   0.00480  -0.04705  -0.03521   5.55151
   Z10        0.22989   0.00006   0.04512  -0.16972  -0.10795   0.12194
   X11        5.57246   0.00039  -0.01445   0.02423   0.00683   5.57929
   Y11        7.54498  -0.00127   0.00234  -0.04521  -0.03449   7.51049
   Z11       -0.57083  -0.00050   0.05122  -0.18590  -0.11286  -0.68369
   X12        4.19774   0.00021  -0.01690   0.05093   0.03273   4.23047
   Y12        4.33963  -0.00050  -0.02741   0.05709   0.03092   4.37055
   Z12        2.47747  -0.00115   0.00604  -0.03643  -0.01498   2.46249
   X13        2.68292   0.00104   0.01023  -0.00017   0.00903   2.69195
   Y13       -1.58420  -0.00036  -0.00178   0.00538   0.00936  -1.57484
   Z13        0.22665   0.00118  -0.01814   0.05741   0.04219   0.26884
   X14        4.87367  -0.00030  -0.00389   0.00503   0.00102   4.87469
   Y14       -5.09416   0.00062  -0.00152  -0.00900  -0.00621  -5.10037
   Z14        1.11814   0.00044   0.00689  -0.01914  -0.01783   1.10032
   X15        1.19397  -0.00508   0.00278   0.01314   0.01626   1.21022
   Y15       -0.74417   0.02063   0.04636  -0.08158  -0.03910  -0.78327
   Z15        4.50200  -0.00869  -0.00596   0.05546   0.05468   4.55669
   X16        3.46893  -0.01869  -0.03683   0.11065   0.07128   3.54021
   Y16       -1.68824  -0.00004  -0.02043   0.12256   0.11745  -1.57079
   Z16       -3.96416  -0.01822  -0.03345  -0.03071  -0.06154  -4.02571
   X17        4.35295  -0.00253  -0.03987   0.14563   0.10330   4.45625
   Y17       -3.15747   0.00348  -0.02325   0.11480   0.10816  -3.04931
   Z17       -4.55148   0.00137  -0.02253   0.03205   0.00857  -4.54291
   X18        2.06084   0.02053  -0.06378   0.08933   0.02267   2.08352
   Y18       -1.43179  -0.00379  -0.06806  -0.04111  -0.09201  -1.52380
   Z18       -5.14401   0.01619   0.04049   0.12206   0.16578  -4.97822
   X19       -0.05474  -0.00026  -0.01056   0.06443   0.05471  -0.00003
   Y19       -1.70754  -0.00200   0.04728  -0.13610  -0.09494  -1.80248
   Z19        5.36687   0.00365  -0.01828   0.12575   0.11086   5.47773
   X20        0.64117   0.00537  -0.01433   0.01446   0.00020   0.64137
   Y20        1.00536  -0.01807   0.04337  -0.12151  -0.08228   0.92308
   Z20        4.59171   0.00586  -0.03659   0.06265   0.03518   4.62689
   X21       -4.61781   0.00054   0.01701  -0.04890  -0.03285  -4.65066
   Y21       -0.31788   0.00065  -0.00243   0.02332   0.02357  -0.29431
   Z21        1.08046  -0.00068  -0.00244   0.00788   0.01375   1.09421
   X22       -3.05549  -0.00067   0.00942   0.00278   0.01135  -3.04414
   Y22       -4.29679  -0.00027  -0.00034   0.04359   0.04983  -4.24696
   Z22       -0.55162  -0.00096  -0.01619   0.00390  -0.01321  -0.56484
   X23       -0.96872  -0.00018   0.00799  -0.00375   0.00329  -0.96543
   Y23       -3.41305   0.00087   0.00787   0.06301   0.07745  -3.33560
   Z23       -0.39380   0.00018  -0.02555   0.02766   0.00245  -0.39135
   X24       -3.43316  -0.00225   0.01193   0.02512   0.03615  -3.39701
   Y24       -6.41111  -0.00091  -0.00297   0.05080   0.05701  -6.35410
   Z24       -1.74589  -0.00020  -0.01120  -0.01887  -0.03548  -1.78137
   X25       -5.17401   0.00380   0.01904   0.03233   0.05053  -5.12348
   Y25       -6.91862   0.00152  -0.01751   0.04296   0.03445  -6.88417
   Z25       -1.84248   0.00115   0.02549  -0.01159   0.00793  -1.83455
   X26       -5.57622  -0.00010   0.01656  -0.06249  -0.04651  -5.62273
   Y26        0.45986   0.00013  -0.00116   0.00856   0.00669   0.46656
   Z26        2.54652  -0.00012  -0.00207   0.00681   0.01506   2.56158
   X27       -5.00756  -0.00019   0.02001  -0.05117  -0.03285  -5.04041
   Y27        0.72179  -0.00008   0.00008   0.02262   0.02873   0.75052
   Z27       -0.48517  -0.00012  -0.00257   0.01008   0.01824  -0.46692
   X28       -2.73425  -0.00060   0.01816  -0.05406  -0.03678  -2.77103
   Y28       -0.12171   0.00034  -0.00640   0.04172   0.03757  -0.08414
   Z28        1.41082  -0.00061  -0.00338   0.02095   0.02568   1.43650
   X29        1.87635  -0.00012   0.00381  -0.02801  -0.02640   1.84994
   Y29        3.57106  -0.00024  -0.00438  -0.01117  -0.00816   3.56291
   Z29       -0.57083  -0.00008  -0.01298   0.03369   0.03518  -0.53565
   X30        5.52309   0.00107   0.00131  -0.01860  -0.01866   5.50443
   Y30        1.13689   0.00005  -0.00716  -0.01142  -0.01312   1.12377
   Z30        0.62067  -0.00015  -0.01068   0.01412   0.01128   0.63195
   X31        0.71813   0.00081   0.00522  -0.02861  -0.02525   0.69288
   Y31        1.57471   0.00165  -0.00473  -0.01277  -0.01033   1.56438
   Z31       -0.58750   0.00040  -0.02534   0.07673   0.06189  -0.52561
   X32        0.74752   0.00081   0.00822  -0.04963  -0.04425   0.70327
   Y32        5.57659   0.00019  -0.00169  -0.02195  -0.01467   5.56192
   Z32       -1.39444   0.00020  -0.01146   0.04005   0.04784  -1.34659
   X33        1.78643  -0.00060   0.00648  -0.05485  -0.05147   1.73495
   Y33        7.06009  -0.00076  -0.00149  -0.01694  -0.00932   7.05077
   Z33       -1.35600   0.00023   0.00306   0.00304   0.02825  -1.32775
   X34        6.56224  -0.00050  -0.00444  -0.01522  -0.02043   6.54181
   Y34        0.88506  -0.00029  -0.01544   0.00868  -0.00457   0.88049
   Z34        2.19870  -0.00091  -0.00822   0.01409   0.01282   2.21152
   X35        6.70028  -0.00143   0.00836  -0.02706  -0.02053   6.67975
   Y35        0.84229  -0.00007   0.00554  -0.04250  -0.02806   0.81422
   Z35       -0.85771   0.00139  -0.00689   0.01537   0.01523  -0.84248
         Item               Value     Threshold  Converged?
 Maximum Force            0.020632     0.000450     NO 
 RMS     Force            0.004767     0.000300     NO 
 Maximum Displacement     0.165783     0.001800     NO 
 RMS     Displacement     0.046728     0.001200     NO 
 Predicted change in Energy=-4.056986D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 10:21:31 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.158043   -1.727173   -0.293236
      2          6           0       -2.807633   -1.593033    0.386056
      3          1           0       -4.900190   -1.185707    0.282155
      4          1           0       -4.480037   -2.761700   -0.312929
      5          1           0       -4.145608   -1.338718   -1.304687
      6          1           0       -2.846382   -2.033773    1.377790
      7          6           0        3.317268    2.952084   -0.429034
      8          6           0        2.387996    1.968934    0.278106
      9          1           0        3.457238    2.692874   -1.475621
     10          1           0        4.281013    2.937735    0.064527
     11          1           0        2.952431    3.974379   -0.361796
     12          1           0        2.238667    2.312797    1.303091
     13         29           0        1.424520   -0.833371    0.142263
     14         17           0        2.579576   -2.698999    0.582264
     15          8           0        0.640423   -0.414488    2.411295
     16          8           0        1.873401   -0.831227   -2.130313
     17          1           0        2.358145   -1.613623   -2.404004
     18          1           0        1.102550   -0.806363   -2.634363
     19          1           0       -0.000014   -0.953830    2.898688
     20          1           0        0.339397    0.488472    2.448446
     21          7           0       -2.461023   -0.155743    0.579032
     22          6           0       -1.610891   -2.247395   -0.298899
     23          8           0       -0.510882   -1.765124   -0.207095
     24          8           0       -1.797622   -3.362444   -0.942662
     25          1           0       -2.711227   -3.642945   -0.970803
     26          1           0       -2.975419    0.246892    1.355530
     27          1           0       -2.667270    0.397157   -0.247084
     28          1           0       -1.466364   -0.044526    0.760162
     29          6           0        0.978948    1.885410   -0.283451
     30          7           0        2.912818    0.594672    0.334413
     31          8           0        0.366658    0.827836   -0.278141
     32          8           0        0.372156    2.943242   -0.712586
     33          1           0        0.918096    3.731106   -0.702613
     34          1           0        3.461777    0.465935    1.170287
     35          1           0        3.534769    0.430869   -0.445822
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517577   0.000000
     3  H    1.083994   2.134363   0.000000
     4  H    1.083658   2.156688   1.736205   0.000000
     5  H    1.083552   2.171052   1.763767   1.766438   0.000000
     6  H    2.146343   1.085951   2.477450   2.461146   3.060518
     7  C    8.820100   7.670519   9.227877   9.667408   8.652876
     8  C    7.539116   6.300303   7.941626   8.360509   7.492248
     9  H    8.884107   7.815589   9.379753   9.700751   8.607336
    10  H    9.649199   8.419034  10.067007  10.458587   9.548337
    11  H    9.114343   8.045725   9.418324  10.030889   8.916289
    12  H    7.732239   6.446828   8.015305   8.573391   7.803399
    13  Cu   5.670411   4.306697   6.336061   6.228118   5.777142
    14  Cl   6.863415   5.503061   7.637213   7.116421   7.116112
    15  O    5.662412   4.168891   5.985516   6.256989   6.129341
    16  O    6.368351   5.368848   7.199110   6.884460   6.096530
    17  H    6.850470   5.871125   7.751257   7.242334   6.601732
    18  H    5.831175   5.003129   6.684524   6.354343   5.440092
    19  H    5.298646   3.821600   5.559833   5.801163   5.916287
    20  H    5.714269   4.299989   5.911764   6.435507   6.126981
    21  N    2.471866   1.491033   2.664300   3.415117   2.790279
    22  C    2.599740   1.526284   3.504895   2.914911   2.874386
    23  O    3.648376   2.378341   4.454337   4.093722   3.820702
    24  O    2.944054   2.432371   3.983000   2.820072   3.120828
    25  H    2.494506   2.460183   3.521290   2.082806   2.734665
    26  H    2.830894   2.086469   2.628539   3.754898   3.310628
    27  H    2.595634   2.093185   2.787738   3.642642   2.513418
    28  H    3.344561   2.082506   3.649924   4.197236   3.621724
    29  C    6.280090   5.185170   6.657021   7.169171   6.139951
    30  N    7.468734   6.124727   8.013462   8.144851   7.499736
    31  O    5.196270   4.046960   5.666390   6.031288   5.109629
    32  O    6.520071   5.647641   6.770181   7.499991   6.252676
    33  H    7.465092   6.588832   7.680969   8.452706   7.190739
    34  H    8.063082   6.645289   8.569667   8.699999   8.200889
    35  H    7.991232   6.709266   8.619269   8.628284   7.928259
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.131049   0.000000
     8  C    6.680545   1.526492   0.000000
     9  H    8.379664   1.087256   2.177826   0.000000
    10  H    8.788647   1.082872   2.137219   1.763694   0.000000
    11  H    8.529378   1.087527   2.179420   1.771353   1.738250
    12  H    6.689990   2.138299   1.091391   3.057877   2.468961
    13  Cu   4.605225   4.270660   2.966420   4.379942   4.731472
    14  Cl   5.524166   5.788061   4.681753   5.837591   5.910644
    15  O    3.980958   5.154296   3.644888   5.718239   5.477099
    16  O    6.002437   4.392328   3.729101   3.918731   4.981866
    17  H    6.447138   5.066173   4.475413   4.540465   5.523217
    18  H    5.761768   4.888187   4.223401   4.374002   5.604007
    19  H    3.403119   6.110176   4.594844   6.662253   6.442355
    20  H    4.202048   4.818401   3.331502   5.475274   5.217116
    21  N    2.076900   6.638029   5.302622   6.882008   7.435682
    22  C    2.093647   7.165072   5.839646   7.174738   7.856983
    23  O    2.835241   6.079147   4.752063   6.101547   6.719592
    24  O    2.872240   8.142431   6.887182   8.035203   8.812292
    25  H    2.850191   8.951574   7.684728   8.857054   9.657571
    26  H    2.284421   7.078180   5.735198   7.441594   7.846217
    27  H    2.929457   6.509643   5.319964   6.655014   7.404746
    28  H    2.498603   5.768621   4.375213   6.060853   6.512306
    29  C    5.723012   2.574243   1.519125   2.866215   3.483118
    30  N    6.416054   2.510741   1.472143   2.824016   2.726672
    31  O    4.610265   3.638859   2.386906   3.803157   4.459963
    32  O    6.284849   2.958744   2.448338   3.187890   3.985361
    33  H    7.192580   2.537271   2.495530   2.850036   3.539371
    34  H    6.788554   2.959670   2.051340   3.458338   2.829072
    35  H    7.079485   2.530634   2.050561   2.486596   2.664903
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.458081   0.000000
    13  Cu   5.069817   3.450902   0.000000
    14  Cl   6.750130   5.074831   2.237929   0.000000
    15  O    5.683095   3.349714   2.436961   3.510650   0.000000
    16  O    5.233146   4.669751   2.316485   3.368283   4.724416
    17  H    5.979094   5.401259   2.822042   3.185101   5.251247
    18  H    5.607327   5.150093   2.795361   4.013772   5.081908
    19  H    6.605674   4.269481   3.105106   3.881459   0.968814
    20  H    5.184299   2.871799   2.871104   4.319839   0.952540
    21  N    6.873758   5.357708   3.968299   5.645866   3.611524
    22  C    7.716109   6.179063   3.377545   4.305858   3.971538
    23  O    6.705249   5.144912   2.176234   3.323574   3.163177
    24  O    8.759532   7.317336   4.237391   4.682459   5.087587
    25  H    9.511653   8.071116   5.122210   5.594251   5.752833
    26  H    7.209908   5.608690   4.690250   6.335155   3.824445
    27  H    6.662636   5.490076   4.290517   6.148447   4.320484
    28  H    6.077511   4.424816   3.059622   4.842262   2.702159
    29  C    2.874816   2.070427   2.787748   4.932371   3.558903
    30  N    3.450898   2.084411   2.071535   3.319752   3.239695
    31  O    4.073568   2.865278   2.013807   4.251573   2.975127
    32  O    2.800736   2.818559   4.012610   6.195500   4.594012
    33  H    2.076983   2.788971   4.669554   6.764443   5.192252
    34  H    3.862110   2.219129   2.625918   3.337792   3.205509
    35  H    3.592024   2.877539   2.529288   3.430077   4.153912
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960222   0.000000
    18  H    0.921355   1.510382   0.000000
    19  H    5.368013   5.840786   5.643761   0.000000
    20  H    5.005977   5.660425   5.300372   1.548597   0.000000
    21  N    5.155973   5.852204   4.842341   3.474812   3.428130
    22  C    4.183288   4.537222   3.859239   3.806941   4.340103
    23  O    3.202457   3.616721   3.068226   3.250396   3.585187
    24  O    4.614541   4.739651   4.219763   4.877376   5.558419
    25  H    5.501730   5.645418   5.035725   5.436449   6.169779
    26  H    6.068319   6.785463   5.801587   3.560352   3.498690
    27  H    5.066869   5.826691   4.621590   4.339966   4.039092
    28  H    4.486398   5.205850   4.324640   2.747783   2.528866
    29  C    3.404565   4.317657   3.575989   4.375575   3.134282
    30  N    3.031246   3.561342   3.748813   4.178272   3.332103
    31  O    2.907457   3.800794   2.960392   3.660741   2.747760
    32  O    4.302360   5.250720   4.276241   5.326066   4.002386
    33  H    4.875020   5.790907   4.935008   5.980044   4.558371
    34  H    3.885811   4.279967   4.654036   4.121541   3.373938
    35  H    2.681519   3.065758   3.498020   5.059429   4.311671
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.422498   0.000000
    23  O    2.647858   1.204589   0.000000
    24  O    3.610899   1.301013   2.179035   0.000000
    25  H    3.824288   1.899936   2.991819   0.956110   0.000000
    26  H    1.014725   3.289458   3.544566   4.438040   4.540094
    27  H    1.015236   2.848205   3.054024   3.921061   4.104647
    28  H    1.017116   2.448495   2.192940   3.744052   4.182648
    29  C    4.091892   4.877251   3.943579   5.973598   6.682257
    30  N    5.431495   5.379812   4.193279   6.283148   7.161765
    31  O    3.114154   3.656252   2.738351   4.762788   5.471841
    32  O    4.393049   5.571922   4.817051   6.672522   7.276798
    33  H    5.307415   6.503940   5.700532   7.599422   8.223172
    34  H    5.984616   5.937392   4.759919   6.839761   7.718364
    35  H    6.110971   5.802801   4.609411   6.562810   7.475563
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.638874   0.000000
    28  H    1.648222   1.628436   0.000000
    29  C    4.583450   3.938416   3.285320   0.000000
    30  N    5.986232   5.613781   4.446017   2.405747   0.000000
    31  O    3.765084   3.064501   2.280144   1.222043   2.629167
    32  O    4.770080   3.992160   3.804720   1.292811   3.614824
    33  H    5.615618   4.917070   4.699017   1.893672   3.858958
    34  H    6.443585   6.291175   4.971453   3.208225   1.008273
    35  H    6.757312   6.205314   5.166404   2.945212   1.011148
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.159563   0.000000
    33  H    2.985505   0.958583   0.000000
    34  H    3.436375   4.384977   4.543062   0.000000
    35  H    3.197284   4.047876   4.219536   1.618136   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.38D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.578646   -1.560505   -0.226644
      2          6           0        3.381913   -0.884311    0.416499
      3          1           0        4.897073   -2.387456    0.397695
      4          1           0        5.420280   -0.880653   -0.288022
      5          1           0        4.350829   -1.935616   -1.217339
      6          1           0        3.660584   -0.481497    1.385712
      7          6           0       -4.237063   -1.315874   -0.359263
      8          6           0       -2.917128   -0.972326    0.326246
      9          1           0       -4.211890   -1.084459   -1.421308
     10          1           0       -5.030066   -0.741345    0.102987
     11          1           0       -4.500290   -2.363097   -0.229837
     12          1           0       -2.981505   -1.280507    1.371241
     13         29           0       -0.561550    0.813866    0.080448
     14         17           0       -0.487160    3.028910    0.390890
     15          8           0       -0.136820    0.164863    2.390681
     16          8           0       -0.940841    0.927326   -2.201955
     17          1           0       -0.910852    1.829567   -2.529200
     18          1           0       -0.314202    0.450259   -2.680105
     19          1           0        0.696196    0.286818    2.870068
     20          1           0       -0.387024   -0.749667    2.482144
     21          7           0        2.296778   -1.874913    0.670211
     22          6           0        2.747598    0.281710   -0.336881
     23          8           0        1.564978    0.495618   -0.255103
     24          8           0        3.520076    1.066735   -1.029447
     25          1           0        4.435813    0.792185   -1.043350
     26          1           0        2.503087   -2.448636    1.481349
     27          1           0        2.160106   -2.496835   -0.120508
     28          1           0        1.407784   -1.405893    0.825886
     29          6           0       -1.699436   -1.716127   -0.195029
     30          7           0       -2.591584    0.463085    0.297640
     31          8           0       -0.603408   -1.176410   -0.223638
     32          8           0       -1.782034   -2.955964   -0.551878
     33          1           0       -2.673243   -3.307496   -0.519432
     34          1           0       -2.975306    0.923029    1.108703
     35          1           0       -3.019853    0.897766   -0.508622
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4933182      0.2792700      0.2173898
 Leave Link  202 at Tue Mar  9 10:21:32 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1961.6903998980 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2660
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       7.07%
 GePol: Cavity surface area                          =    350.963 Ang**2
 GePol: Cavity volume                                =    367.004 Ang**3
 Leave Link  301 at Tue Mar  9 10:21:33 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.18D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   540   540   540   540 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 10:21:36 2021, MaxMem=   805306368 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 10:21:37 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983    0.002758   -0.001876   -0.004730 Ang=   0.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77150333138    
 Leave Link  401 at Tue Mar  9 10:22:01 2021, MaxMem=   805306368 cpu:        47.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21226800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2635.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.18D-15 for   2270    846.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2635.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.61D-12 for   1498   1395.
 E= -2901.17599843782    
 DIIS: error= 2.46D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17599843782     IErMin= 1 ErrMin= 2.46D-03
 ErrMax= 2.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-02 BMatP= 2.61D-02
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.427 Goal=   None    Shift=    0.000
 Gap=     0.426 Goal=   None    Shift=    0.000
 GapD=    0.426 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.64D-04 MaxDP=7.40D-02              OVMax= 1.91D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.48D-04    CP:  1.01D+00
 E= -2901.18273471115     Delta-E=       -0.006736273326 Rises=F Damp=F
 DIIS: error= 4.87D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18273471115     IErMin= 2 ErrMin= 4.87D-04
 ErrMax= 4.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-04 BMatP= 2.61D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03
 Coeff-Com: -0.546D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.543D-01 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.92D-05 MaxDP=4.63D-03 DE=-6.74D-03 OVMax= 4.63D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.29D-05    CP:  1.01D+00  1.05D+00
 E= -2901.18293285509     Delta-E=       -0.000198143944 Rises=F Damp=F
 DIIS: error= 3.02D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18293285509     IErMin= 3 ErrMin= 3.02D-04
 ErrMax= 3.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 7.25D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03
 Coeff-Com: -0.399D-01 0.411D+00 0.629D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.397D-01 0.410D+00 0.630D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.62D-05 MaxDP=2.56D-03 DE=-1.98D-04 OVMax= 1.75D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.30D-05    CP:  1.01D+00  1.06D+00  8.76D-01
 E= -2901.18296567539     Delta-E=       -0.000032820294 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18296567539     IErMin= 4 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 3.25D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com: -0.147D-01 0.646D-01 0.379D+00 0.571D+00
 Coeff-En:   0.000D+00 0.000D+00 0.991D-01 0.901D+00
 Coeff:     -0.147D-01 0.645D-01 0.379D+00 0.571D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.32D-06 MaxDP=1.11D-03 DE=-3.28D-05 OVMax= 8.81D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.18D-06    CP:  1.01D+00  1.05D+00  9.20D-01  9.01D-01
 E= -2901.18297807561     Delta-E=       -0.000012400219 Rises=F Damp=F
 DIIS: error= 9.94D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18297807561     IErMin= 5 ErrMin= 9.94D-05
 ErrMax= 9.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 1.20D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-02-0.133D-01 0.868D-01 0.202D+00 0.726D+00
 Coeff:     -0.199D-02-0.133D-01 0.868D-01 0.202D+00 0.726D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.06D-06 MaxDP=6.16D-04 DE=-1.24D-05 OVMax= 7.78D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.39D-06    CP:  1.01D+00  1.06D+00  9.31D-01  9.46D-01  1.12D+00
 E= -2901.18298085051     Delta-E=       -0.000002774907 Rises=F Damp=F
 DIIS: error= 9.07D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18298085051     IErMin= 6 ErrMin= 9.07D-05
 ErrMax= 9.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 5.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-02-0.193D-01-0.317D-01-0.133D-01 0.361D+00 0.702D+00
 Coeff:      0.183D-02-0.193D-01-0.317D-01-0.133D-01 0.361D+00 0.702D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.67D-06 MaxDP=2.46D-04 DE=-2.77D-06 OVMax= 6.49D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.19D-06    CP:  1.01D+00  1.06D+00  9.38D-01  9.92D-01  1.18D+00
                    CP:  1.26D+00
 E= -2901.18298323852     Delta-E=       -0.000002388002 Rises=F Damp=F
 DIIS: error= 8.78D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18298323852     IErMin= 7 ErrMin= 8.78D-05
 ErrMax= 8.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 2.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-03 0.134D-02-0.167D-01-0.344D-01-0.114D+00 0.269D-01
 Coeff-Com:  0.114D+01
 Coeff:      0.464D-03 0.134D-02-0.167D-01-0.344D-01-0.114D+00 0.269D-01
 Coeff:      0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=3.50D-04 DE=-2.39D-06 OVMax= 9.70D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.84D-06    CP:  1.01D+00  1.06D+00  9.41D-01  1.02D+00  1.28D+00
                    CP:  1.65D+00  1.76D+00
 E= -2901.18298615451     Delta-E=       -0.000002915991 Rises=F Damp=F
 DIIS: error= 8.12D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18298615451     IErMin= 8 ErrMin= 8.12D-05
 ErrMax= 8.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-02 0.330D-01 0.420D-01 0.297D-02-0.627D+00-0.114D+01
 Coeff-Com:  0.596D+00 0.210D+01
 Coeff:     -0.276D-02 0.330D-01 0.420D-01 0.297D-02-0.627D+00-0.114D+01
 Coeff:      0.596D+00 0.210D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.83D-06 MaxDP=1.09D-03 DE=-2.92D-06 OVMax= 2.95D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.75D-06    CP:  1.01D+00  1.06D+00  9.46D-01  1.09D+00  1.50D+00
                    CP:  2.93D+00  3.00D+00  3.00D+00
 E= -2901.18299360516     Delta-E=       -0.000007450658 Rises=F Damp=F
 DIIS: error= 6.15D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18299360516     IErMin= 9 ErrMin= 6.15D-05
 ErrMax= 6.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-02 0.122D-01 0.343D-01 0.416D-01-0.111D+00-0.500D+00
 Coeff-Com: -0.110D+01 0.837D+00 0.179D+01
 Coeff:     -0.166D-02 0.122D-01 0.343D-01 0.416D-01-0.111D+00-0.500D+00
 Coeff:     -0.110D+01 0.837D+00 0.179D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.64D-03 DE=-7.45D-06 OVMax= 4.32D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.68D-06    CP:  1.01D+00  1.06D+00  9.55D-01  1.19D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18300035441     Delta-E=       -0.000006749242 Rises=F Damp=F
 DIIS: error= 3.37D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18300035441     IErMin=10 ErrMin= 3.37D-05
 ErrMax= 3.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 6.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.610D-03-0.114D-01-0.691D-02 0.236D-01 0.272D+00 0.376D+00
 Coeff-Com: -0.897D+00-0.667D+00 0.872D+00 0.104D+01
 Coeff:      0.610D-03-0.114D-01-0.691D-02 0.236D-01 0.272D+00 0.376D+00
 Coeff:     -0.897D+00-0.667D+00 0.872D+00 0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.61D-06 MaxDP=9.75D-04 DE=-6.75D-06 OVMax= 2.54D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.29D-06    CP:  1.01D+00  1.06D+00  9.59D-01  1.25D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
 E= -2901.18300200012     Delta-E=       -0.000001645710 Rises=F Damp=F
 DIIS: error= 1.62D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18300200012     IErMin=11 ErrMin= 1.62D-05
 ErrMax= 1.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-08 BMatP= 2.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.324D-03-0.358D-02-0.527D-02-0.782D-03 0.573D-01 0.123D+00
 Coeff-Com:  0.150D-01-0.214D+00-0.116D+00 0.143D+00 0.100D+01
 Coeff:      0.324D-03-0.358D-02-0.527D-02-0.782D-03 0.573D-01 0.123D+00
 Coeff:      0.150D-01-0.214D+00-0.116D+00 0.143D+00 0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=1.90D-04 DE=-1.65D-06 OVMax= 5.10D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.86D-07    CP:  1.01D+00  1.06D+00  9.59D-01  1.26D+00  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.18D+00
 E= -2901.18300217953     Delta-E=       -0.000000179414 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18300217953     IErMin=12 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 6.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-03 0.254D-02 0.113D-02-0.872D-02-0.664D-01-0.922D-01
 Coeff-Com:  0.296D+00 0.145D+00-0.311D+00-0.291D+00 0.342D+00 0.984D+00
 Coeff:     -0.101D-03 0.254D-02 0.113D-02-0.872D-02-0.664D-01-0.922D-01
 Coeff:      0.296D+00 0.145D+00-0.311D+00-0.291D+00 0.342D+00 0.984D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.13D-07 MaxDP=1.03D-04 DE=-1.79D-07 OVMax= 3.00D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.36D-07    CP:  1.01D+00  1.06D+00  9.60D-01  1.27D+00  2.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.28D+00  1.61D+00
 E= -2901.18300229204     Delta-E=       -0.000000112512 Rises=F Damp=F
 DIIS: error= 1.46D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18300229204     IErMin=13 ErrMin= 1.46D-05
 ErrMax= 1.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 4.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03 0.260D-02 0.258D-02-0.239D-02-0.479D-01-0.874D-01
 Coeff-Com:  0.874D-01 0.150D+00-0.483D-01-0.150D+00-0.440D+00 0.257D+00
 Coeff-Com:  0.128D+01
 Coeff:     -0.190D-03 0.260D-02 0.258D-02-0.239D-02-0.479D-01-0.874D-01
 Coeff:      0.874D-01 0.150D+00-0.483D-01-0.150D+00-0.440D+00 0.257D+00
 Coeff:      0.128D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.15D-07 MaxDP=9.13D-05 DE=-1.13D-07 OVMax= 2.91D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.84D-07    CP:  1.01D+00  1.06D+00  9.60D-01  1.27D+00  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.36D+00  2.46D+00  2.01D+00
 E= -2901.18300240850     Delta-E=       -0.000000116459 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18300240850     IErMin=14 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 3.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.550D-04-0.169D-02-0.161D-02 0.900D-02 0.498D-01 0.767D-01
 Coeff-Com: -0.268D+00-0.923D-01 0.276D+00 0.255D+00-0.528D+00-0.119D+01
 Coeff-Com:  0.402D+00 0.202D+01
 Coeff:      0.550D-04-0.169D-02-0.161D-02 0.900D-02 0.498D-01 0.767D-01
 Coeff:     -0.268D+00-0.923D-01 0.276D+00 0.255D+00-0.528D+00-0.119D+01
 Coeff:      0.402D+00 0.202D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.86D-04 DE=-1.16D-07 OVMax= 5.68D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.15D-07    CP:  1.01D+00  1.06D+00  9.61D-01  1.28D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  2.93D+00
 E= -2901.18300258576     Delta-E=       -0.000000177258 Rises=F Damp=F
 DIIS: error= 7.87D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18300258576     IErMin=15 ErrMin= 7.87D-06
 ErrMax= 7.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.231D-02-0.217D-02 0.601D-02 0.529D-01 0.868D-01
 Coeff-Com: -0.186D+00-0.129D+00 0.174D+00 0.207D+00-0.328D-01-0.877D+00
 Coeff-Com: -0.675D+00 0.120D+01 0.117D+01
 Coeff:      0.134D-03-0.231D-02-0.217D-02 0.601D-02 0.529D-01 0.868D-01
 Coeff:     -0.186D+00-0.129D+00 0.174D+00 0.207D+00-0.328D-01-0.877D+00
 Coeff:     -0.675D+00 0.120D+01 0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=1.76D-04 DE=-1.77D-07 OVMax= 5.25D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.11D-07    CP:  1.01D+00  1.06D+00  9.62D-01  1.29D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
 E= -2901.18300266376     Delta-E=       -0.000000077998 Rises=F Damp=F
 DIIS: error= 3.21D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18300266376     IErMin=16 ErrMin= 3.21D-06
 ErrMax= 3.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05 0.242D-04 0.398D-03-0.775D-03-0.228D-03-0.613D-02
 Coeff-Com:  0.143D-01 0.154D-02-0.918D-02-0.192D-01 0.693D-01 0.564D-01
 Coeff-Com: -0.236D+00-0.165D+00 0.339D+00 0.955D+00
 Coeff:     -0.211D-05 0.242D-04 0.398D-03-0.775D-03-0.228D-03-0.613D-02
 Coeff:      0.143D-01 0.154D-02-0.918D-02-0.192D-01 0.693D-01 0.564D-01
 Coeff:     -0.236D+00-0.165D+00 0.339D+00 0.955D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.48D-07 MaxDP=4.97D-05 DE=-7.80D-08 OVMax= 1.47D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.21D-08    CP:  1.01D+00  1.06D+00  9.62D-01  1.29D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.32D+00
 E= -2901.18300267035     Delta-E=       -0.000000006592 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18300267035     IErMin=17 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 1.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-04 0.233D-03 0.346D-03-0.731D-03-0.551D-02-0.104D-01
 Coeff-Com:  0.210D-01 0.145D-01-0.210D-01-0.247D-01 0.175D-01 0.145D+00
 Coeff-Com:  0.540D-01-0.232D+00-0.126D+00 0.251D+00 0.917D+00
 Coeff:     -0.140D-04 0.233D-03 0.346D-03-0.731D-03-0.551D-02-0.104D-01
 Coeff:      0.210D-01 0.145D-01-0.210D-01-0.247D-01 0.175D-01 0.145D+00
 Coeff:      0.540D-01-0.232D+00-0.126D+00 0.251D+00 0.917D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.21D-05 DE=-6.59D-09 OVMax= 3.60D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.49D-08    CP:  1.01D+00  1.06D+00  9.62D-01  1.29D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.40D+00  1.34D+00
 E= -2901.18300267111     Delta-E=       -0.000000000764 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18300267111     IErMin=18 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 4.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-05-0.216D-04-0.964D-04 0.238D-03 0.175D-03 0.207D-02
 Coeff-Com: -0.339D-02-0.694D-03 0.122D-03 0.512D-02-0.729D-02 0.218D-02
 Coeff-Com:  0.499D-01 0.420D-02-0.879D-01-0.154D+00 0.143D+00 0.105D+01
 Coeff:      0.150D-05-0.216D-04-0.964D-04 0.238D-03 0.175D-03 0.207D-02
 Coeff:     -0.339D-02-0.694D-03 0.122D-03 0.512D-02-0.729D-02 0.218D-02
 Coeff:      0.499D-01 0.420D-02-0.879D-01-0.154D+00 0.143D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.97D-08 MaxDP=6.63D-06 DE=-7.64D-10 OVMax= 1.69D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  1.01D+00  1.06D+00  9.62D-01  1.29D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  2.85D+00
                    CP:  1.43D+00  1.56D+00  1.54D+00
 E= -2901.18300267156     Delta-E=       -0.000000000443 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18300267156     IErMin=19 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-05-0.810D-04-0.109D-03 0.156D-03 0.211D-02 0.304D-02
 Coeff-Com: -0.583D-02-0.544D-02 0.772D-02 0.709D-02-0.565D-02-0.670D-01
 Coeff-Com: -0.403D-01 0.105D+00 0.926D-01-0.646D-01-0.494D+00-0.347D+00
 Coeff-Com:  0.181D+01
 Coeff:      0.524D-05-0.810D-04-0.109D-03 0.156D-03 0.211D-02 0.304D-02
 Coeff:     -0.583D-02-0.544D-02 0.772D-02 0.709D-02-0.565D-02-0.670D-01
 Coeff:     -0.403D-01 0.105D+00 0.926D-01-0.646D-01-0.494D+00-0.347D+00
 Coeff:      0.181D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.49D-08 MaxDP=6.55D-06 DE=-4.43D-10 OVMax= 2.74D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.50D-08    CP:  1.01D+00  1.06D+00  9.62D-01  1.29D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  1.45D+00  1.80D+00  2.15D+00  2.24D+00
 E= -2901.18300267200     Delta-E=       -0.000000000447 Rises=F Damp=F
 DIIS: error= 9.22D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18300267200     IErMin=20 ErrMin= 9.22D-07
 ErrMax= 9.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-11 BMatP= 1.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-05 0.236D-04 0.768D-04-0.170D-03-0.208D-03-0.164D-02
 Coeff-Com:  0.273D-02 0.559D-03-0.151D-03-0.369D-02 0.351D-02-0.659D-02
 Coeff-Com: -0.332D-01 0.902D-02 0.598D-01 0.805D-01-0.125D+00-0.645D+00
 Coeff-Com:  0.143D+00 0.152D+01
 Coeff:     -0.176D-05 0.236D-04 0.768D-04-0.170D-03-0.208D-03-0.164D-02
 Coeff:      0.273D-02 0.559D-03-0.151D-03-0.369D-02 0.351D-02-0.659D-02
 Coeff:     -0.332D-01 0.902D-02 0.598D-01 0.805D-01-0.125D+00-0.645D+00
 Coeff:      0.143D+00 0.152D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.23D-08 MaxDP=6.72D-06 DE=-4.47D-10 OVMax= 2.88D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18300267232     Delta-E=       -0.000000000314 Rises=F Damp=F
 DIIS: error= 6.57D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18300267232     IErMin=20 ErrMin= 6.57D-07
 ErrMax= 6.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 8.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-04 0.635D-04-0.222D-03-0.123D-02-0.189D-02 0.577D-02
 Coeff-Com:  0.267D-02-0.694D-02-0.644D-02 0.101D-01 0.575D-01 0.172D-01
 Coeff-Com: -0.933D-01-0.577D-01 0.106D+00 0.434D+00 0.371D-01-0.178D+01
 Coeff-Com:  0.729D+00 0.155D+01
 Coeff:      0.334D-04 0.635D-04-0.222D-03-0.123D-02-0.189D-02 0.577D-02
 Coeff:      0.267D-02-0.694D-02-0.644D-02 0.101D-01 0.575D-01 0.172D-01
 Coeff:     -0.933D-01-0.577D-01 0.106D+00 0.434D+00 0.371D-01-0.178D+01
 Coeff:      0.729D+00 0.155D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.74D-08 MaxDP=9.20D-06 DE=-3.14D-10 OVMax= 3.90D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.74D-08    CP:  1.00D+00
 E= -2901.18300267247     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18300267247     IErMin=20 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 4.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04 0.110D-03-0.102D-03 0.503D-03-0.128D-02 0.161D-03
 Coeff-Com: -0.137D-03 0.160D-02 0.513D-03 0.834D-02 0.149D-01-0.151D-01
 Coeff-Com: -0.315D-01-0.221D-01 0.106D+00 0.307D+00-0.258D+00-0.662D+00
 Coeff-Com:  0.156D+00 0.139D+01
 Coeff:     -0.193D-04 0.110D-03-0.102D-03 0.503D-03-0.128D-02 0.161D-03
 Coeff:     -0.137D-03 0.160D-02 0.513D-03 0.834D-02 0.149D-01-0.151D-01
 Coeff:     -0.315D-01-0.221D-01 0.106D+00 0.307D+00-0.258D+00-0.662D+00
 Coeff:      0.156D+00 0.139D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.18D-08 MaxDP=5.51D-06 DE=-1.51D-10 OVMax= 2.35D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00  1.59D+00
 E= -2901.18300267262     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 9.68D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18300267262     IErMin=20 ErrMin= 9.68D-08
 ErrMax= 9.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-12 BMatP= 1.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.833D-04 0.482D-04 0.150D-03-0.101D-02 0.183D-03 0.107D-02
 Coeff-Com:  0.700D-03-0.269D-02-0.109D-01-0.262D-02 0.190D-01 0.121D-01
 Coeff-Com: -0.258D-01-0.104D+00 0.158D-01 0.459D+00-0.283D+00-0.412D+00
 Coeff-Com:  0.202D+00 0.113D+01
 Coeff:      0.833D-04 0.482D-04 0.150D-03-0.101D-02 0.183D-03 0.107D-02
 Coeff:      0.700D-03-0.269D-02-0.109D-01-0.262D-02 0.190D-01 0.121D-01
 Coeff:     -0.258D-01-0.104D+00 0.158D-01 0.459D+00-0.283D+00-0.412D+00
 Coeff:      0.202D+00 0.113D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.55D-08 MaxDP=1.99D-06 DE=-1.56D-10 OVMax= 7.52D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.92D-09    CP:  1.00D+00  1.77D+00  1.58D+00
 E= -2901.18300267264     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 2.81D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18300267264     IErMin=20 ErrMin= 2.81D-08
 ErrMax= 2.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-13 BMatP= 3.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-04-0.693D-05-0.433D-03-0.790D-04 0.871D-03 0.311D-03
 Coeff-Com: -0.183D-02-0.755D-02-0.356D-02 0.129D-01 0.109D-01-0.805D-02
 Coeff-Com: -0.630D-01-0.542D-01 0.224D+00 0.408D-01-0.181D+00-0.249D+00
 Coeff-Com:  0.368D+00 0.910D+00
 Coeff:      0.935D-04-0.693D-05-0.433D-03-0.790D-04 0.871D-03 0.311D-03
 Coeff:     -0.183D-02-0.755D-02-0.356D-02 0.129D-01 0.109D-01-0.805D-02
 Coeff:     -0.630D-01-0.542D-01 0.224D+00 0.408D-01-0.181D+00-0.249D+00
 Coeff:      0.368D+00 0.910D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.51D-09 MaxDP=7.08D-07 DE=-2.00D-11 OVMax= 2.17D-06

 Error on total polarization charges =  0.01216
 SCF Done:  E(UBHandHLYP) =  -2901.18300267     A.U. after   24 cycles
            NFock= 24  Conv=0.55D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896847524345D+03 PE=-1.077641329819D+04 EE= 3.016692371278D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 11:10:27 2021, MaxMem=   805306368 cpu:      7102.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 Leave Link  701 at Tue Mar  9 11:10:45 2021, MaxMem=   805306368 cpu:        35.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 11:10:46 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 11:15:34 2021, MaxMem=   805306368 cpu:       575.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.80399516D+00-7.57349745D+00 9.75520299D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000699755    0.000151204    0.000257610
      2        6           0.000323207   -0.000169623    0.000057229
      3        1           0.000269672   -0.000390103   -0.000527064
      4        1           0.000450363   -0.000180049    0.000190540
      5        1           0.000491680   -0.000126448   -0.000402027
      6        1           0.000349454    0.000090609   -0.000271951
      7        6          -0.001924210   -0.000548629   -0.000789628
      8        6           0.000466452    0.000400070    0.000053373
      9        1          -0.000858162    0.000030157    0.001608448
     10        1          -0.000057012   -0.000662315    0.000170925
     11        1           0.000172745   -0.001502542   -0.000463201
     12        1           0.000380525   -0.000666014   -0.002137504
     13       29          -0.000472235   -0.001043056    0.000773499
     14       17          -0.000202254    0.000473009    0.000297443
     15        8          -0.008546472   -0.008566506   -0.001742563
     16        8           0.034081219   -0.006702174    0.022721001
     17        1          -0.003393277    0.004971751    0.001260009
     18        1          -0.032328319    0.001079549   -0.023910036
     19        1           0.010689972    0.009641300   -0.006044435
     20        1          -0.001947883   -0.000503238    0.008034909
     21        7           0.000235711   -0.000001542   -0.000200604
     22        6           0.002489153    0.000664397    0.000085525
     23        8          -0.003595180   -0.001560129   -0.000656268
     24        8           0.002158792    0.002189491    0.001713655
     25        1          -0.001094943   -0.000639115   -0.000221299
     26        1           0.000069785   -0.000132046   -0.000590469
     27        1          -0.000430263    0.000222969   -0.000310899
     28        1          -0.000628573    0.000198096   -0.000660420
     29        6          -0.000216492   -0.000689741    0.000148342
     30        7           0.001239103    0.001415946    0.000280781
     31        8           0.001678811    0.002876643    0.000535271
     32        8           0.000855885    0.000714651    0.000121968
     33        1          -0.000454343   -0.000775011    0.000304561
     34        1          -0.000126654   -0.000180323   -0.000502488
     35        1          -0.000826012   -0.000081237    0.000815767
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034081219 RMS     0.006109065
 Leave Link  716 at Tue Mar  9 11:15:35 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  24 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   22   24   23
 DE=  4.86D-04 DEPred=-4.06D-03 R=-1.20D-01
 Trust test=-1.20D-01 RLast= 4.79D-01 DXMaxT set to 3.00D-01
 ITU= -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0
 ITU=  0  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.57539.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.85756   0.00070  -0.00209   0.00000  -0.00209  -7.85965
    Y1       -3.26388   0.00015  -0.00237   0.00000  -0.00237  -3.26625
    Z1       -0.55414   0.00026   0.01938   0.00000   0.01938  -0.53475
    X2       -5.30566   0.00032   0.00551   0.00000   0.00551  -5.30015
    Y2       -3.01040  -0.00017  -0.01052   0.00000  -0.01052  -3.02092
    Z2        0.72954   0.00006   0.00523   0.00000   0.00523   0.73477
    X3       -9.26002   0.00027   0.00667   0.00000   0.00667  -9.25335
    Y3       -2.24066  -0.00039  -0.00541   0.00000  -0.00541  -2.24607
    Z3        0.53320  -0.00053   0.03287   0.00000   0.03287   0.56607
    X4       -8.46604   0.00045  -0.00469   0.00000  -0.00469  -8.47074
    Y4       -5.21886  -0.00018  -0.00133   0.00000  -0.00133  -5.22019
    Z4       -0.59135   0.00019   0.01536   0.00000   0.01536  -0.57599
    X5       -7.83406   0.00049  -0.01395   0.00000  -0.01395  -7.84802
    Y5       -2.52981  -0.00013   0.00516   0.00000   0.00516  -2.52465
    Z5       -2.46550  -0.00040   0.02248   0.00000   0.02248  -2.44302
    X6       -5.37888   0.00035   0.01057   0.00000   0.01057  -5.36831
    Y6       -3.84327   0.00009  -0.00297   0.00000  -0.00297  -3.84625
    Z6        2.60365  -0.00027   0.00807   0.00000   0.00807   2.61171
    X7        6.26873  -0.00192   0.00642   0.00000   0.00642   6.27514
    Y7        5.57863  -0.00055   0.02501   0.00000   0.02501   5.60364
    Z7       -0.81076  -0.00079   0.04642   0.00000   0.04642  -0.76434
    X8        4.51266   0.00047   0.00367   0.00000   0.00367   4.51632
    Y8        3.72075   0.00040   0.00286   0.00000   0.00286   3.72361
    Z8        0.52555   0.00005   0.00674   0.00000   0.00674   0.53229
    X9        6.53323  -0.00086   0.02588   0.00000   0.02588   6.55911
    Y9        5.08879   0.00003   0.05213   0.00000   0.05213   5.14092
    Z9       -2.78852   0.00161   0.04427   0.00000   0.04427  -2.74425
   X10        8.08994  -0.00006  -0.00150   0.00000  -0.00150   8.08844
   Y10        5.55151  -0.00066   0.02026   0.00000   0.02026   5.57177
   Z10        0.12194   0.00017   0.06212   0.00000   0.06212   0.18405
   X11        5.57929   0.00017  -0.00393   0.00000  -0.00393   5.57536
   Y11        7.51049  -0.00150   0.01984   0.00000   0.01984   7.53033
   Z11       -0.68369  -0.00046   0.06494   0.00000   0.06494  -0.61875
   X12        4.23047   0.00038  -0.01883   0.00000  -0.01883   4.21163
   Y12        4.37055  -0.00067  -0.01779   0.00000  -0.01779   4.35276
   Z12        2.46249  -0.00214   0.00862   0.00000   0.00862   2.47111
   X13        2.69195  -0.00047  -0.00520   0.00000  -0.00520   2.68676
   Y13       -1.57484  -0.00104  -0.00539   0.00000  -0.00539  -1.58023
   Z13        0.26884   0.00077  -0.02428   0.00000  -0.02428   0.24456
   X14        4.87469  -0.00020  -0.00059   0.00000  -0.00059   4.87410
   Y14       -5.10037   0.00047   0.00357   0.00000   0.00357  -5.09680
   Z14        1.10032   0.00030   0.01026   0.00000   0.01026   1.11058
   X15        1.21022  -0.00855  -0.00935   0.00000  -0.00935   1.20087
   Y15       -0.78327  -0.00857   0.02250   0.00000   0.02250  -0.76077
   Z15        4.55669  -0.00174  -0.03146   0.00000  -0.03146   4.52522
   X16        3.54021   0.03408  -0.04101   0.00000  -0.04101   3.49920
   Y16       -1.57079  -0.00670  -0.06758   0.00000  -0.06758  -1.63837
   Z16       -4.02571   0.02272   0.03541   0.00000   0.03541  -3.99030
   X17        4.45625  -0.00339  -0.05944   0.00000  -0.05944   4.39681
   Y17       -3.04931   0.00497  -0.06223   0.00000  -0.06223  -3.11154
   Z17       -4.54291   0.00126  -0.00493   0.00000  -0.00493  -4.54784
   X18        2.08352  -0.03233  -0.01305   0.00000  -0.01305   2.07047
   Y18       -1.52380   0.00108   0.05294   0.00000   0.05294  -1.47086
   Z18       -4.97822  -0.02391  -0.09539   0.00000  -0.09539  -5.07361
   X19       -0.00003   0.01069  -0.03148   0.00000  -0.03148  -0.03151
   Y19       -1.80248   0.00964   0.05463   0.00000   0.05463  -1.74785
   Z19        5.47773  -0.00604  -0.06379   0.00000  -0.06379   5.41394
   X20        0.64137  -0.00195  -0.00011   0.00000  -0.00011   0.64125
   Y20        0.92308  -0.00050   0.04734   0.00000   0.04734   0.97042
   Z20        4.62689   0.00803  -0.02024   0.00000  -0.02024   4.60665
   X21       -4.65066   0.00024   0.01890   0.00000   0.01890  -4.63176
   Y21       -0.29431   0.00000  -0.01356   0.00000  -0.01356  -0.30787
   Z21        1.09421  -0.00020  -0.00791   0.00000  -0.00791   1.08630
   X22       -3.04414   0.00249  -0.00653   0.00000  -0.00653  -3.05067
   Y22       -4.24696   0.00066  -0.02867   0.00000  -0.02867  -4.27563
   Z22       -0.56484   0.00009   0.00760   0.00000   0.00760  -0.55723
   X23       -0.96543  -0.00360  -0.00189   0.00000  -0.00189  -0.96732
   Y23       -3.33560  -0.00156  -0.04456   0.00000  -0.04456  -3.38016
   Z23       -0.39135  -0.00066  -0.00141   0.00000  -0.00141  -0.39276
   X24       -3.39701   0.00216  -0.02080   0.00000  -0.02080  -3.41781
   Y24       -6.35410   0.00219  -0.03281   0.00000  -0.03281  -6.38690
   Z24       -1.78137   0.00171   0.02042   0.00000   0.02042  -1.76096
   X25       -5.12348  -0.00109  -0.02908   0.00000  -0.02908  -5.15255
   Y25       -6.88417  -0.00064  -0.01982   0.00000  -0.01982  -6.90399
   Z25       -1.83455  -0.00022  -0.00456   0.00000  -0.00456  -1.83911
   X26       -5.62273   0.00007   0.02676   0.00000   0.02676  -5.59597
   Y26        0.46656  -0.00013  -0.00385   0.00000  -0.00385   0.46271
   Z26        2.56158  -0.00059  -0.00867   0.00000  -0.00867   2.55291
   X27       -5.04041  -0.00043   0.01890   0.00000   0.01890  -5.02151
   Y27        0.75052   0.00022  -0.01653   0.00000  -0.01653   0.73399
   Z27       -0.46692  -0.00031  -0.01050   0.00000  -0.01050  -0.47742
   X28       -2.77103  -0.00063   0.02116   0.00000   0.02116  -2.74986
   Y28       -0.08414   0.00020  -0.02162   0.00000  -0.02162  -0.10576
   Z28        1.43650  -0.00066  -0.01477   0.00000  -0.01477   1.42172
   X29        1.84994  -0.00022   0.01519   0.00000   0.01519   1.86513
   Y29        3.56291  -0.00069   0.00469   0.00000   0.00469   3.56760
   Z29       -0.53565   0.00015  -0.02024   0.00000  -0.02024  -0.55589
   X30        5.50443   0.00124   0.01074   0.00000   0.01074   5.51516
   Y30        1.12377   0.00142   0.00755   0.00000   0.00755   1.13132
   Z30        0.63195   0.00028  -0.00649   0.00000  -0.00649   0.62546
   X31        0.69288   0.00168   0.01453   0.00000   0.01453   0.70741
   Y31        1.56438   0.00288   0.00594   0.00000   0.00594   1.57033
   Z31       -0.52561   0.00054  -0.03561   0.00000  -0.03561  -0.56122
   X32        0.70327   0.00086   0.02546   0.00000   0.02546   0.72873
   Y32        5.56192   0.00071   0.00844   0.00000   0.00844   5.57036
   Z32       -1.34659   0.00012  -0.02753   0.00000  -0.02753  -1.37412
   X33        1.73495  -0.00045   0.02962   0.00000   0.02962   1.76457
   Y33        7.05077  -0.00078   0.00536   0.00000   0.00536   7.05613
   Z33       -1.32775   0.00030  -0.01625   0.00000  -0.01625  -1.34400
   X34        6.54181  -0.00013   0.01176   0.00000   0.01176   6.55357
   Y34        0.88049  -0.00018   0.00263   0.00000   0.00263   0.88312
   Z34        2.21152  -0.00050  -0.00738   0.00000  -0.00738   2.20414
   X35        6.67975  -0.00083   0.01181   0.00000   0.01181   6.69156
   Y35        0.81422  -0.00008   0.01615   0.00000   0.01615   0.83037
   Z35       -0.84248   0.00082  -0.00876   0.00000  -0.00876  -0.85124
         Item               Value     Threshold  Converged?
 Maximum Force            0.034081     0.000450     NO 
 RMS     Force            0.006109     0.000300     NO 
 Maximum Displacement     0.095390     0.001800     NO 
 RMS     Displacement     0.026887     0.001200     NO 
 Predicted change in Energy=-6.789922D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 11:15:35 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.159147   -1.728426   -0.282979
      2          6           0       -2.804718   -1.598600    0.388824
      3          1           0       -4.896662   -1.188570    0.299550
      4          1           0       -4.482522   -2.762405   -0.304801
      5          1           0       -4.152991   -1.335987   -1.292792
      6          1           0       -2.840789   -2.035347    1.382058
      7          6           0        3.320663    2.965319   -0.404470
      8          6           0        2.389936    1.970449    0.281674
      9          1           0        3.470932    2.720460   -1.452193
     10          1           0        4.280217    2.948455    0.097397
     11          1           0        2.950353    3.984880   -0.327430
     12          1           0        2.228700    2.303383    1.307653
     13         29           0        1.421770   -0.836221    0.129416
     14         17           0        2.579264   -2.697110    0.587691
     15          8           0        0.635473   -0.402582    2.394645
     16          8           0        1.851697   -0.866989   -2.111574
     17          1           0        2.326692   -1.646556   -2.406614
     18          1           0        1.095646   -0.778347   -2.684841
     19          1           0       -0.016673   -0.924924    2.864934
     20          1           0        0.339337    0.513524    2.437734
     21          7           0       -2.451020   -0.162918    0.574845
     22          6           0       -1.614347   -2.262567   -0.294876
     23          8           0       -0.511885   -1.788705   -0.207841
     24          8           0       -1.808628   -3.379804   -0.931858
     25          1           0       -2.726613   -3.653436   -0.973217
     26          1           0       -2.961259    0.244854    1.350944
     27          1           0       -2.657269    0.388409   -0.252639
     28          1           0       -1.455166   -0.055966    0.752343
     29          6           0        0.986987    1.887893   -0.294163
     30          7           0        2.918499    0.598668    0.330978
     31          8           0        0.374346    0.830981   -0.296984
     32          8           0        0.385629    2.947709   -0.727153
     33          1           0        0.933770    3.733943   -0.711215
     34          1           0        3.467998    0.467328    1.166382
     35          1           0        3.541020    0.439413   -0.450459
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517450   0.000000
     3  H    1.083842   2.133619   0.000000
     4  H    1.083587   2.156521   1.736004   0.000000
     5  H    1.083405   2.171322   1.763613   1.766178   0.000000
     6  H    2.145838   1.085617   2.472948   2.463614   3.060360
     7  C    8.831396   7.679776   9.234439   9.680209   8.668670
     8  C    7.542612   6.303493   7.941929   8.365078   7.498090
     9  H    8.909419   7.837563   9.400306   9.728090   8.637382
    10  H    9.656126   8.423594  10.068314  10.467152   9.560756
    11  H    9.120791   8.050410   9.419837  10.038625   8.927544
    12  H    7.719468   6.434673   7.998800   8.561701   7.793158
    13  Cu   5.666810   4.302524   6.330536   6.225704   5.774981
    14  Cl   6.863134   5.498503   7.632051   7.118260   7.121245
    15  O    5.649418   4.157967   5.967556   6.248972   6.115376
    16  O    6.341615   5.335676   7.173373   6.854149   6.078375
    17  H    6.825147   5.843641   7.727220   7.213053   6.582047
    18  H    5.855292   5.033197   6.706909   6.380990   5.458659
    19  H    5.264510   3.789216   5.519511   5.776449   5.879182
    20  H    5.715328   4.306295   5.906322   6.442323   6.125236
    21  N    2.470703   1.490265   2.666255   3.414397   2.785832
    22  C    2.600280   1.524886   3.504341   2.911419   2.880816
    23  O    3.648534   2.376811   4.454647   4.089432   3.826189
    24  O    2.945001   2.430860   3.981687   2.814976   3.131054
    25  H    2.496847   2.466496   3.522018   2.079406   2.739936
    26  H    2.828157   2.085307   2.627912   3.754908   3.302820
    27  H    2.595679   2.093185   2.794040   3.641689   2.508514
    28  H    3.343730   2.081624   3.651262   4.196099   3.619294
    29  C    6.289720   5.196069   6.665917   7.179200   6.148986
    30  N    7.475653   6.130787   8.016980   8.153290   7.509027
    31  O    5.206085   4.059513   5.676087   6.041659   5.117046
    32  O    6.535940   5.665037   6.787158   7.515495   6.266503
    33  H    7.480552   6.604725   7.697189   8.467817   7.205384
    34  H    8.068167   6.649783   8.570936   8.706682   8.208468
    35  H    8.001260   6.717610   8.625969   8.640028   7.940994
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.133992   0.000000
     8  C    6.679651   1.525388   0.000000
     9  H    8.395743   1.086397   2.176548   0.000000
    10  H    8.786203   1.083005   2.136262   1.762995   0.000000
    11  H    8.526594   1.087461   2.177845   1.770551   1.738734
    12  H    6.673068   2.135862   1.090631   3.055134   2.467703
    13  Cu   4.601786   4.282818   2.972865   4.398924   4.742944
    14  Cl   5.517783   5.796305   4.681410   5.857154   5.916589
    15  O    3.971858   5.136929   3.629609   5.708886   5.458109
    16  O    5.965732   4.445070   3.750785   3.990801   5.033376
    17  H    6.419351   5.125031   4.507063   4.614221   5.585737
    18  H    5.797865   4.915874   4.246324   4.404889   5.636611
    19  H    3.377513   6.079540   4.565982   6.640015   6.412924
    20  H    4.210035   4.793509   3.313033   5.459760   5.190049
    21  N    2.075934   6.637563   5.298307   6.891463   7.430892
    22  C    2.089952   7.190071   5.855350   7.213183   7.877469
    23  O    2.830620   6.109650   4.774037   6.143599   6.745227
    24  O    2.868298   8.176084   6.908387   8.084413   8.841961
    25  H    2.859820   8.983370   7.705966   8.903119   9.686426
    26  H    2.283593   7.067174   5.723313   7.440382   7.830697
    27  H    2.929251   6.511465   5.316260   6.665751   7.403045
    28  H    2.496886   5.768442   4.371807   6.069181   6.507697
    29  C    5.731789   2.572753   1.518773   2.864294   3.481878
    30  N    6.419674   2.510708   1.470916   2.826107   2.725864
    31  O    4.622999   3.639743   2.386595   3.807030   4.460388
    32  O    6.299952   2.952772   2.447451   3.177486   3.980917
    33  H    7.205123   2.526289   2.493223   2.830793   3.531226
    34  H    6.790485   2.954529   2.050439   3.454497   2.821067
    35  H    7.085905   2.535916   2.050630   2.492299   2.672424
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.453918   0.000000
    13  Cu   5.078217   3.449129   0.000000
    14  Cl   6.754565   5.064204   2.238909   0.000000
    15  O    5.658461   3.322976   2.436712   3.508313   0.000000
    16  O    5.284964   4.678088   2.282065   3.341366   4.690510
    17  H    6.035315   5.422859   2.811935   3.183288   5.240208
    18  H    5.629001   5.169224   2.833681   4.073357   5.114111
    19  H    6.565106   4.229514   3.091933   3.881414   0.958806
    20  H    5.149160   2.837318   2.884753   4.329908   0.963744
    21  N    6.869728   5.340359   3.956040   5.632588   3.591038
    22  C    7.737451   6.179402   3.381198   4.307450   3.969227
    23  O    6.733177   5.152932   2.181740   3.318625   3.163969
    24  O    8.789301   7.322161   4.246363   4.693475   5.089510
    25  H    9.538808   8.077202   5.134354   5.612783   5.763174
    26  H    7.193879   5.583466   4.676729   6.319422   3.800654
    27  H    6.662253   5.474882   4.276008   6.135785   4.298364
    28  H    6.074779   4.409735   3.045258   4.824870   2.681057
    29  C    2.872850   2.068889   2.790924   4.933079   3.549582
    30  N    3.449776   2.082251   2.083202   3.323120   3.236268
    31  O    4.072323   2.860325   2.014567   4.253439   2.972328
    32  O    2.795230   2.820019   4.015648   6.197163   4.586120
    33  H    2.068059   2.792701   4.672388   6.764115   5.181331
    34  H    3.856502   2.219665   2.638481   3.337423   3.207580
    35  H    3.596437   2.878806   2.540614   3.441004   4.152804
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959372   0.000000
    18  H    0.952945   1.531885   0.000000
    19  H    5.315995   5.813892   5.662044   0.000000
    20  H    4.988913   5.664206   5.336825   1.542198   0.000000
    21  N    5.121126   5.823814   4.856248   3.428003   3.422575
    22  C    4.154695   4.513391   3.906265   3.785004   4.357834
    23  O    3.171794   3.593373   3.120978   3.230062   3.608864
    24  O    4.593904   4.720162   4.274967   4.863453   5.579059
    25  H    5.479148   5.622996   5.079907   5.433227   6.196627
    26  H    6.032393   6.757152   5.813173   3.511571   3.485287
    27  H    5.036113   5.798324   4.621828   4.291487   4.029070
    28  H    4.449171   5.177976   4.340819   2.699516   2.526875
    29  C    3.411756   4.330080   3.582734   4.347318   3.125956
    30  N    3.041756   3.589663   3.783401   4.166234   3.331329
    31  O    2.891090   3.794784   2.968513   3.637833   2.753305
    32  O    4.314846   5.262660   4.268507   5.297379   3.992982
    33  H    4.896139   5.810713   4.927694   5.949557   4.543163
    34  H    3.890736   4.305507   4.691660   4.119026   3.377424
    35  H    2.705513   3.106832   3.529200   5.050786   4.312532
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.421769   0.000000
    23  O    2.648778   1.203140   0.000000
    24  O    3.609872   1.300657   2.176544   0.000000
    25  H    3.828337   1.905727   2.994669   0.958791   0.000000
    26  H    1.014372   3.287865   3.544659   4.435977   4.544606
    27  H    1.015496   2.849061   3.056878   3.921857   4.106160
    28  H    1.017187   2.447671   2.194109   3.742909   4.187592
    29  C    4.096449   4.898292   3.971327   5.997562   6.705092
    30  N    5.428740   5.396764   4.213954   6.306245   7.186696
    31  O    3.119394   3.677628   2.766967   4.785306   5.493927
    32  O    4.406561   5.597655   4.848590   6.700305   7.302171
    33  H    5.319425   6.528735   5.730876   7.627243   8.248662
    34  H    5.981797   5.951288   4.776781   6.858996   7.741562
    35  H    6.108895   5.822604   4.631351   6.590668   7.503860
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.638444   0.000000
    28  H    1.648372   1.628654   0.000000
    29  C    4.581987   3.940910   3.292093   0.000000
    30  N    5.978049   5.610170   4.442414   2.404921   0.000000
    31  O    3.766361   3.064070   2.287986   1.221638   2.630784
    32  O    4.777612   4.004298   3.820929   1.293182   3.612903
    33  H    5.621165   4.929346   4.713007   1.893321   3.854254
    34  H    6.435752   6.287984   4.968179   3.210392   1.008513
    35  H    6.750003   6.201655   5.162752   2.940342   1.011701
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160025   0.000000
    33  H    2.985252   0.958581   0.000000
    34  H    3.441565   4.386202   4.540756   0.000000
    35  H    3.194481   4.040372   4.209475   1.618730   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.94D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.570154   -1.585902   -0.211542
      2          6           0        3.375425   -0.898761    0.423371
      3          1           0        4.880538   -2.411026    0.418971
      4          1           0        5.416316   -0.911831   -0.273176
      5          1           0        4.344397   -1.965215   -1.200947
      6          1           0        3.650736   -0.500425    1.395016
      7          6           0       -4.255782   -1.302586   -0.338578
      8          6           0       -2.927046   -0.959311    0.327329
      9          1           0       -4.244773   -1.076129   -1.401054
     10          1           0       -5.041314   -0.724203    0.131860
     11          1           0       -4.518670   -2.348782   -0.200976
     12          1           0       -2.978229   -1.266038    1.372688
     13         29           0       -0.555369    0.814621    0.069962
     14         17           0       -0.474118    3.027317    0.401762
     15          8           0       -0.143074    0.146704    2.376793
     16          8           0       -0.897397    0.951536   -2.182168
     17          1           0       -0.855749    1.845018   -2.529082
     18          1           0       -0.320811    0.423244   -2.726742
     19          1           0        0.690241    0.241989    2.841351
     20          1           0       -0.409663   -0.774403    2.473205
     21          7           0        2.279742   -1.878981    0.667374
     22          6           0        2.758834    0.276077   -0.328194
     23          8           0        1.579948    0.504260   -0.252665
     24          8           0        3.543749    1.055838   -1.012000
     25          1           0        4.457794    0.767520   -1.037994
     26          1           0        2.475773   -2.456805    1.477710
     27          1           0        2.141488   -2.497917   -0.125744
     28          1           0        1.394490   -1.401424    0.818824
     29          6           0       -1.718396   -1.707157   -0.207988
     30          7           0       -2.598293    0.474008    0.293957
     31          8           0       -0.619555   -1.174487   -0.242779
     32          8           0       -1.812856   -2.944902   -0.570460
     33          1           0       -2.706873   -3.288781   -0.533631
     34          1           0       -2.979428    0.937377    1.104589
     35          1           0       -3.026365    0.908502   -0.513203
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4947870      0.2787912      0.2168849
 Leave Link  202 at Tue Mar  9 11:15:35 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1961.5122792093 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2665
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     198
 GePol: Fraction of low-weight points (<1% of avg)   =       7.43%
 GePol: Cavity surface area                          =    350.631 Ang**2
 GePol: Cavity volume                                =    367.104 Ang**3
 Leave Link  301 at Tue Mar  9 11:15:36 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.19D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   540   540   540   540 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 11:15:39 2021, MaxMem=   805306368 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 11:15:39 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.001155   -0.000790   -0.002004 Ang=   0.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.001603    0.001086    0.002726 Ang=  -0.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.25D-01
 Max alpha theta=  2.024 degrees.
 Max  beta theta=  2.314 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Tue Mar  9 11:15:45 2021, MaxMem=   805306368 cpu:         9.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21306675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2665.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.24D-15 for   2212    353.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2665.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.36D-09 for   2175   2168.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.66D-15 for   1997.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.03D-15 for   1749    667.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    378.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.22D-16 for   2665   1425.
 E= -2901.18447122824    
 DIIS: error= 1.09D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18447122824     IErMin= 1 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-05 BMatP= 4.08D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   104.216 Goal=   None    Shift=    0.000
 Gap=   102.924 Goal=   None    Shift=    0.000
 RMSDP=4.26D-05 MaxDP=7.09D-03              OVMax= 8.33D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.05D-05    CP:  1.00D+00
 E= -2901.18447979767     Delta-E=       -0.000008569424 Rises=F Damp=F
 DIIS: error= 3.25D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18447979767     IErMin= 2 ErrMin= 3.25D-05
 ErrMax= 3.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 4.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-01 0.952D+00
 Coeff:      0.475D-01 0.952D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.76D-06 MaxDP=2.88D-04 DE=-8.57D-06 OVMax= 1.48D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.25D-06    CP:  1.00D+00  1.04D+00
 E= -2901.18448005034     Delta-E=       -0.000000252672 Rises=F Damp=F
 DIIS: error= 8.93D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18448005034     IErMin= 3 ErrMin= 8.93D-06
 ErrMax= 8.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-01 0.222D+00 0.795D+00
 Coeff:     -0.166D-01 0.222D+00 0.795D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.48D-04 DE=-2.53D-07 OVMax= 6.27D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.72D-07    CP:  1.00D+00  1.06D+00  8.16D-01
 E= -2901.18448007340     Delta-E=       -0.000000023058 Rises=F Damp=F
 DIIS: error= 6.95D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18448007340     IErMin= 4 ErrMin= 6.95D-06
 ErrMax= 6.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 2.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-01 0.642D-01 0.481D+00 0.468D+00
 Coeff:     -0.131D-01 0.642D-01 0.481D+00 0.468D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=2.21D-05 DE=-2.31D-08 OVMax= 2.12D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  1.00D+00  1.06D+00  8.36D-01  8.50D-01
 E= -2901.18448008819     Delta-E=       -0.000000014789 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18448008819     IErMin= 5 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 1.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-02 0.311D-02 0.118D+00 0.163D+00 0.719D+00
 Coeff:     -0.375D-02 0.311D-02 0.118D+00 0.163D+00 0.719D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.17D-05 DE=-1.48D-08 OVMax= 1.18D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.49D-08    CP:  1.00D+00  1.06D+00  8.48D-01  8.51D-01  1.16D+00
 E= -2901.18448008907     Delta-E=       -0.000000000880 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18448008907     IErMin= 5 ErrMin= 1.47D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 4.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-03-0.106D-01-0.346D-01-0.111D-01 0.363D+00 0.693D+00
 Coeff:      0.481D-03-0.106D-01-0.346D-01-0.111D-01 0.363D+00 0.693D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.44D-08 MaxDP=1.03D-05 DE=-8.80D-10 OVMax= 1.10D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.00D-08    CP:  1.00D+00  1.06D+00  8.48D-01  8.73D-01  1.25D+00
                    CP:  9.36D-01
 E= -2901.18448008960     Delta-E=       -0.000000000536 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18448008960     IErMin= 7 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 1.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-03-0.275D-02-0.148D-01-0.804D-02 0.350D-01 0.166D+00
 Coeff-Com:  0.824D+00
 Coeff:      0.316D-03-0.275D-02-0.148D-01-0.804D-02 0.350D-01 0.166D+00
 Coeff:      0.824D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.03D-08 MaxDP=3.94D-06 DE=-5.36D-10 OVMax= 1.08D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  1.00D+00  1.06D+00  8.47D-01  8.79D-01  1.27D+00
                    CP:  9.98D-01  1.21D+00
 E= -2901.18448009003     Delta-E=       -0.000000000428 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18448009003     IErMin= 8 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 3.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.881D-04 0.353D-02 0.985D-02 0.572D-03-0.135D+00-0.249D+00
 Coeff-Com:  0.257D+00 0.111D+01
 Coeff:     -0.881D-04 0.353D-02 0.985D-02 0.572D-03-0.135D+00-0.249D+00
 Coeff:      0.257D+00 0.111D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.49D-08 MaxDP=6.41D-06 DE=-4.28D-10 OVMax= 1.72D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  1.00D+00  1.06D+00  8.47D-01  8.79D-01  1.28D+00
                    CP:  1.13D+00  1.79D+00  2.04D+00
 E= -2901.18448009075     Delta-E=       -0.000000000716 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18448009075     IErMin= 9 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.632D-03 0.720D-02 0.328D-01 0.103D-01-0.127D+00-0.452D+00
 Coeff-Com: -0.129D+01 0.490D+00 0.233D+01
 Coeff:     -0.632D-03 0.720D-02 0.328D-01 0.103D-01-0.127D+00-0.452D+00
 Coeff:     -0.129D+01 0.490D+00 0.233D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.07D-05 DE=-7.16D-10 OVMax= 5.55D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.70D-08    CP:  1.00D+00  1.06D+00  8.51D-01  8.64D-01  1.36D+00
                    CP:  1.56D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18448009225     Delta-E=       -0.000000001502 Rises=F Damp=F
 DIIS: error= 8.74D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18448009225     IErMin=10 ErrMin= 8.74D-07
 ErrMax= 8.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-03-0.159D-02-0.906D-03 0.778D-02 0.121D+00 0.188D+00
 Coeff-Com: -0.964D+00-0.142D+01 0.112D+01 0.195D+01
 Coeff:     -0.139D-03-0.159D-02-0.906D-03 0.778D-02 0.121D+00 0.188D+00
 Coeff:     -0.964D+00-0.142D+01 0.112D+01 0.195D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.39D-07 MaxDP=3.47D-05 DE=-1.50D-09 OVMax= 9.28D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.00D+00  1.06D+00  8.55D-01  8.56D-01  1.43D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18448009370     Delta-E=       -0.000000001452 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18448009370     IErMin=11 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.899D-04-0.233D-02-0.819D-02 0.239D-02 0.733D-01 0.183D+00
 Coeff-Com: -0.745D-01-0.636D+00-0.124D+00 0.695D+00 0.891D+00
 Coeff:      0.899D-04-0.233D-02-0.819D-02 0.239D-02 0.733D-01 0.183D+00
 Coeff:     -0.745D-01-0.636D+00-0.124D+00 0.695D+00 0.891D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.79D-08 MaxDP=9.76D-06 DE=-1.45D-09 OVMax= 2.62D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.96D-08    CP:  1.00D+00  1.06D+00  8.56D-01  8.54D-01  1.45D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.48D+00
 E= -2901.18448009374     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18448009374     IErMin=12 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-12 BMatP= 2.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.469D-04-0.323D-03-0.192D-02 0.133D-04-0.366D-02 0.116D-01
 Coeff-Com:  0.133D+00 0.108D+00-0.210D+00-0.199D+00 0.232D+00 0.930D+00
 Coeff:      0.469D-04-0.323D-03-0.192D-02 0.133D-04-0.366D-02 0.116D-01
 Coeff:      0.133D+00 0.108D+00-0.210D+00-0.199D+00 0.232D+00 0.930D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=2.22D-06 DE=-4.09D-11 OVMax= 6.45D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.03D-09    CP:  1.00D+00  1.06D+00  8.56D-01  8.54D-01  1.45D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.22D+00
 E= -2901.18448009376     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18448009376     IErMin=13 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 8.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.847D-05 0.623D-03 0.177D-02-0.493D-03-0.251D-01-0.530D-01
 Coeff-Com:  0.616D-01 0.255D+00-0.237D-01-0.315D+00-0.224D+00 0.368D+00
 Coeff-Com:  0.954D+00
 Coeff:     -0.847D-05 0.623D-03 0.177D-02-0.493D-03-0.251D-01-0.530D-01
 Coeff:      0.616D-01 0.255D+00-0.237D-01-0.315D+00-0.224D+00 0.368D+00
 Coeff:      0.954D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.86D-09 MaxDP=9.45D-07 DE=-2.00D-11 OVMax= 3.17D-06

 Error on total polarization charges =  0.01219
 SCF Done:  E(UBHandHLYP) =  -2901.18448009     A.U. after   13 cycles
            NFock= 13  Conv=0.89D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896793795981D+03 PE=-1.077612236636D+04 EE= 3.016631811080D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 11:47:35 2021, MaxMem=   805306368 cpu:      3816.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 Leave Link  701 at Tue Mar  9 11:47:54 2021, MaxMem=   805306368 cpu:        36.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 11:47:54 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 11:52:42 2021, MaxMem=   805306368 cpu:       575.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.71237728D+00-7.64128249D+00 8.58122548D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000661458    0.000034887    0.000380675
      2        6          -0.000197401   -0.000175370   -0.000098037
      3        1           0.000167094   -0.000301817   -0.000520357
      4        1           0.000333747   -0.000232813    0.000193785
      5        1           0.000520328   -0.000085666   -0.000497181
      6        1           0.000117615    0.000007058    0.000008320
      7        6          -0.001549717   -0.000297485   -0.000539759
      8        6           0.000307386    0.000219729    0.000049652
      9        1          -0.000729146   -0.000065259    0.001100254
     10        1          -0.000133524   -0.000569753    0.000113855
     11        1           0.000337287   -0.001336715   -0.000499596
     12        1           0.000296124   -0.000532630   -0.001503274
     13       29           0.000412037   -0.000653483    0.000901845
     14       17          -0.000247914    0.000544434    0.000381929
     15        8          -0.006892227    0.008577685   -0.005844938
     16        8           0.002340399   -0.004371879    0.000770165
     17        1          -0.002869542    0.003957883    0.001206481
     18        1          -0.000552148   -0.000019659   -0.002225631
     19        1           0.004412299    0.002887510   -0.000534117
     20        1           0.002421494   -0.010903592    0.006817147
     21        7           0.000531027    0.000298010   -0.000355717
     22        6           0.000646343    0.000120003   -0.000483396
     23        8          -0.001565399   -0.000113754   -0.000164340
     24        8          -0.000299209    0.000389713    0.000610494
     25        1           0.001656474    0.000612799    0.000544509
     26        1          -0.000031656    0.000009738   -0.000322143
     27        1          -0.000288810    0.000047527   -0.000200007
     28        1          -0.000587709    0.000295245   -0.000623796
     29        6          -0.000202427   -0.000425869    0.000008550
     30        7           0.001107186    0.000590554    0.000028133
     31        8           0.001142511    0.002146014    0.000451625
     32        8           0.000809330    0.000411341    0.000154834
     33        1          -0.000566426   -0.000753497    0.000277852
     34        1          -0.000339580   -0.000245096   -0.000734689
     35        1          -0.001167304   -0.000065795    0.001146874
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010903592 RMS     0.002060364
 Leave Link  716 at Tue Mar  9 11:52:43 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  25 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   23   25
 ITU=  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1
 ITU=  0  0  1  0  0
     Eigenvalues ---   -0.01182   0.00016   0.00033   0.00066   0.00141
     Eigenvalues ---    0.00157   0.00170   0.00215   0.00234   0.00264
     Eigenvalues ---    0.00374   0.00404   0.00418   0.00421   0.00461
     Eigenvalues ---    0.00570   0.00647   0.00669   0.00863   0.00973
     Eigenvalues ---    0.01248   0.01477   0.01632   0.01757   0.01841
     Eigenvalues ---    0.01927   0.02064   0.02353   0.02803   0.02965
     Eigenvalues ---    0.03129   0.03827   0.04178   0.04759   0.04961
     Eigenvalues ---    0.05065   0.05452   0.05523   0.05870   0.06457
     Eigenvalues ---    0.06590   0.07080   0.07283   0.07995   0.08542
     Eigenvalues ---    0.08677   0.08795   0.09775   0.10060   0.11204
     Eigenvalues ---    0.11446   0.12098   0.12711   0.13335   0.13716
     Eigenvalues ---    0.14774   0.15498   0.16125   0.16991   0.17175
     Eigenvalues ---    0.17509   0.18162   0.19583   0.21878   0.22699
     Eigenvalues ---    0.24773   0.26208   0.28585   0.28766   0.31116
     Eigenvalues ---    0.31963   0.34226   0.48629   0.52513   0.53477
     Eigenvalues ---    0.54652   0.72200   0.73475   0.80158   0.81666
     Eigenvalues ---    0.83596   0.86822   0.88397   0.90625   0.93635
     Eigenvalues ---    0.94542   0.96720   0.97468   0.99881   1.05696
     Eigenvalues ---    1.11979   1.14850   1.16333   1.24774   1.29581
     Eigenvalues ---    1.31857   1.62972   1.90150   1.98385
 Eigenvalue     1 is  -1.18D-02 should be greater than     0.000000 Eigenvector:
                          X17       Z10       Z11       Y17       Y9
   1                    0.27952  -0.26863  -0.25687   0.24046  -0.20419
                          Z7        Y18       Z20       Z9        Y23
   1                   -0.19884  -0.19850   0.19308  -0.19214   0.17976
 RFO step:  Lambda=-1.21697543D-02 EMin=-1.18214158D-02
 I=     1 Eig=   -1.18D-02 Dot1=  1.19D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.19D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.95D-04.
 Quartic linear search produced a step of -0.00337.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.500
 TrRot= -0.001533 -0.000109  0.005179 -1.558808  0.000784  1.558724
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.85965   0.00066  -0.00001   0.01869   0.01688  -7.84277
    Y1       -3.26625   0.00003  -0.00001   0.01239   0.01337  -3.25288
    Z1       -0.53475   0.00038   0.00005  -0.02816  -0.02541  -0.56017
    X2       -5.30015  -0.00020   0.00001   0.00925   0.00749  -5.29266
    Y2       -3.02092  -0.00018  -0.00003   0.01993   0.01966  -3.00125
    Z2        0.73477  -0.00010   0.00001  -0.00934  -0.00645   0.72832
    X3       -9.25335   0.00017   0.00002   0.00927   0.00757  -9.24578
    Y3       -2.24607  -0.00030  -0.00001   0.01583   0.01607  -2.23000
    Z3        0.56607  -0.00052   0.00008  -0.04304  -0.03945   0.52662
    X4       -8.47074   0.00033  -0.00001   0.02068   0.01869  -8.45205
    Y4       -5.22019  -0.00023   0.00000   0.01188   0.01295  -5.20724
    Z4       -0.57599   0.00019   0.00004  -0.02621  -0.02500  -0.60099
    X5       -7.84802   0.00052  -0.00003   0.03287   0.03107  -7.81694
    Y5       -2.52465  -0.00009   0.00001   0.00568   0.00817  -2.51647
    Z5       -2.44302  -0.00050   0.00006  -0.03074  -0.02741  -2.47043
    X6       -5.36831   0.00012   0.00003   0.00232   0.00052  -5.36780
    Y6       -3.84625   0.00001  -0.00001   0.01122   0.00952  -3.83673
    Z6        2.61171   0.00001   0.00002  -0.01349  -0.01125   2.60046
    X7        6.27514  -0.00155   0.00002  -0.02045  -0.02151   6.25364
    Y7        5.60364  -0.00030   0.00006  -0.03115  -0.03108   5.57256
    Z7       -0.76434  -0.00054   0.00012  -0.05965  -0.05005  -0.81439
    X8        4.51632   0.00031   0.00001  -0.01025  -0.01145   4.50487
    Y8        3.72361   0.00022   0.00001  -0.00920  -0.01009   3.71352
    Z8        0.53229   0.00005   0.00002  -0.01296  -0.00490   0.52739
    X9        6.55911  -0.00073   0.00006  -0.04614  -0.04721   6.51190
    Y9        5.14092  -0.00007   0.00013  -0.06126  -0.05958   5.08134
    Z9       -2.74425   0.00110   0.00011  -0.05764  -0.04843  -2.79268
   X10        8.08844  -0.00013   0.00000  -0.00978  -0.01085   8.07759
   Y10        5.57177  -0.00057   0.00005  -0.02399  -0.02481   5.54697
   Z10        0.18405   0.00011   0.00015  -0.08059  -0.07098   0.11307
   X11        5.57536   0.00034  -0.00001  -0.01277  -0.01369   5.56167
   Y11        7.53033  -0.00134   0.00005  -0.02764  -0.02763   7.50271
   Z11       -0.61875  -0.00050   0.00016  -0.07706  -0.06589  -0.68464
   X12        4.21163   0.00030  -0.00005   0.01537   0.01417   4.22581
   Y12        4.35276  -0.00053  -0.00004   0.01389   0.01145   4.36422
   Z12        2.47111  -0.00150   0.00002  -0.01518  -0.00659   2.46451
   X13        2.68676   0.00041  -0.00001  -0.01337  -0.01505   2.67171
   Y13       -1.58023  -0.00065  -0.00001  -0.01555  -0.01610  -1.59633
   Z13        0.24456   0.00090  -0.00006   0.02473   0.02857   0.27313
   X14        4.87410  -0.00025   0.00000   0.01291   0.01095   4.88506
   Y14       -5.09680   0.00054   0.00001  -0.01335  -0.01472  -5.11152
   Z14        1.11058   0.00038   0.00003  -0.00615  -0.00500   1.10558
   X15        1.20087  -0.00689  -0.00002   0.01778   0.01620   1.21707
   Y15       -0.76077   0.00858   0.00006  -0.03697  -0.04068  -0.80145
   Z15        4.52522  -0.00584  -0.00008   0.01808   0.02254   4.54777
   X16        3.49920   0.00234  -0.00010  -0.00930  -0.01111   3.48809
   Y16       -1.63837  -0.00437  -0.00017   0.00642   0.00894  -1.62943
   Z16       -3.99030   0.00077   0.00009   0.04727   0.05123  -3.93907
   X17        4.39681  -0.00287  -0.00015   0.08385   0.08188   4.47869
   Y17       -3.11154   0.00396  -0.00015   0.07214   0.07506  -3.03648
   Z17       -4.54784   0.00121  -0.00001   0.01250   0.01524  -4.53260
   X18        2.07047  -0.00055  -0.00003  -0.00281  -0.00455   2.06592
   Y18       -1.47086  -0.00002   0.00013  -0.05955  -0.05570  -1.52656
   Z18       -5.07361  -0.00223  -0.00024  -0.03134  -0.02762  -5.10123
   X19       -0.03151   0.00441  -0.00008   0.02562   0.02391  -0.00760
   Y19       -1.74785   0.00289   0.00014  -0.02236  -0.02659  -1.77444
   Z19        5.41394  -0.00053  -0.00016   0.00957   0.01320   5.42714
   X20        0.64125   0.00242   0.00000   0.01954   0.01813   0.65938
   Y20        0.97042  -0.01090   0.00012  -0.02413  -0.02784   0.94258
   Z20        4.60665   0.00682  -0.00005   0.05792   0.06379   4.67044
   X21       -4.63176   0.00053   0.00005  -0.00776  -0.00926  -4.64101
   Y21       -0.30787   0.00030  -0.00003   0.02329   0.02268  -0.28519
   Z21        1.08630  -0.00036  -0.00002   0.00695   0.01193   1.09823
   X22       -3.05067   0.00065  -0.00002   0.02178   0.01987  -3.03081
   Y22       -4.27563   0.00012  -0.00007   0.03748   0.03800  -4.23763
   Z22       -0.55723  -0.00048   0.00002  -0.00578  -0.00388  -0.56111
   X23       -0.96732  -0.00157   0.00000   0.01254   0.01072  -0.95660
   Y23       -3.38016  -0.00011  -0.00011   0.05393   0.05410  -3.32606
   Z23       -0.39276  -0.00016   0.00000  -0.00472  -0.00214  -0.39490
   X24       -3.41781  -0.00030  -0.00005   0.04433   0.04219  -3.37562
   Y24       -6.38690   0.00039  -0.00008   0.03817   0.03965  -6.34726
   Z24       -1.76096   0.00061   0.00005  -0.00952  -0.00924  -1.77019
   X25       -5.15255   0.00166  -0.00007   0.04991   0.04771  -5.10484
   Y25       -6.90399   0.00061  -0.00005   0.01668   0.01840  -6.88560
   Z25       -1.83911   0.00054  -0.00001  -0.00221  -0.00239  -1.84150
   X26       -5.59597  -0.00003   0.00007  -0.01866  -0.02006  -5.61603
   Y26        0.46271   0.00001  -0.00001   0.00983   0.00817   0.47088
   Z26        2.55291  -0.00032  -0.00002   0.00801   0.01359   2.56651
   X27       -5.02151  -0.00029   0.00005  -0.00852  -0.00995  -5.03146
   Y27        0.73399   0.00005  -0.00004   0.02947   0.03011   0.76410
   Z27       -0.47742  -0.00020  -0.00003   0.01104   0.01684  -0.46058
   X28       -2.74986  -0.00059   0.00005  -0.00989  -0.01136  -2.76123
   Y28       -0.10576   0.00030  -0.00005   0.03658   0.03552  -0.07024
   Z28        1.42172  -0.00062  -0.00004   0.01313   0.01824   1.43997
   X29        1.86513  -0.00020   0.00004  -0.02496  -0.02616   1.83897
   Y29        3.56760  -0.00043   0.00001  -0.01348  -0.01331   3.55429
   Z29       -0.55589   0.00001  -0.00005   0.01933   0.02723  -0.52866
   X30        5.51516   0.00111   0.00003  -0.01236  -0.01377   5.50139
   Y30        1.13132   0.00059   0.00002  -0.00896  -0.01001   1.12131
   Z30        0.62546   0.00003  -0.00002   0.00398   0.00997   0.63543
   X31        0.70741   0.00114   0.00004  -0.02274  -0.02411   0.68330
   Y31        1.57033   0.00215   0.00001  -0.01343  -0.01317   1.55715
   Z31       -0.56122   0.00045  -0.00009   0.03521   0.04151  -0.51971
   X32        0.72873   0.00081   0.00006  -0.03921  -0.04023   0.68850
   Y32        5.57036   0.00041   0.00002  -0.01571  -0.01480   5.55556
   Z32       -1.37412   0.00015  -0.00007   0.02978   0.03924  -1.33488
   X33        1.76457  -0.00057   0.00007  -0.04602  -0.04690   1.71767
   Y33        7.05613  -0.00075   0.00001  -0.01149  -0.01069   7.04544
   Z33       -1.34400   0.00028  -0.00004   0.02409   0.03473  -1.30927
   X34        6.55357  -0.00034   0.00003  -0.01536  -0.01677   6.53680
   Y34        0.88312  -0.00025   0.00001  -0.00354  -0.00592   0.87720
   Z34        2.20414  -0.00073  -0.00002   0.00615   0.01194   2.21608
   X35        6.69156  -0.00117   0.00003  -0.01251  -0.01396   6.67760
   Y35        0.83037  -0.00007   0.00004  -0.01917  -0.01913   0.81124
   Z35       -0.85124   0.00115  -0.00002   0.00656   0.01229  -0.83895
         Item               Value     Threshold  Converged?
 Maximum Force            0.010904     0.000450     NO 
 RMS     Force            0.002060     0.000300     NO 
 Maximum Displacement     0.081878     0.001800     NO 
 RMS     Displacement     0.028994     0.001200     NO 
 Predicted change in Energy=-1.135263D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 11:52:45 2021, MaxMem=   805306368 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.150217   -1.721351   -0.296428
      2          6           0       -2.800753   -1.588195    0.385411
      3          1           0       -4.892656   -1.180064    0.278676
      4          1           0       -4.472630   -2.755552   -0.318030
      5          1           0       -4.136548   -1.331661   -1.307294
      6          1           0       -2.840516   -2.030309    1.376105
      7          6           0        3.309282    2.948873   -0.430955
      8          6           0        2.383875    1.965111    0.279082
      9          1           0        3.445950    2.688930   -1.477822
     10          1           0        4.274476    2.935329    0.059834
     11          1           0        2.943107    3.970262   -0.362298
     12          1           0        2.236201    2.309444    1.304163
     13         29           0        1.413809   -0.844743    0.144534
     14         17           0        2.585061   -2.704899    0.585045
     15          8           0        0.644044   -0.424109    2.406575
     16          8           0        1.845818   -0.862259   -2.084466
     17          1           0        2.370020   -1.606837   -2.398548
     18          1           0        1.093237   -0.807820   -2.699455
     19          1           0       -0.004020   -0.938992    2.871920
     20          1           0        0.348928    0.498794    2.471488
     21          7           0       -2.455918   -0.150916    0.581157
     22          6           0       -1.603833   -2.242459   -0.296929
     23          8           0       -0.506213   -1.760075   -0.208974
     24          8           0       -1.786300   -3.358823   -0.936746
     25          1           0       -2.701367   -3.643701   -0.974481
     26          1           0       -2.971875    0.249180    1.358138
     27          1           0       -2.662534    0.404342   -0.243730
     28          1           0       -1.461179   -0.037168    0.761998
     29          6           0        0.973142    1.880850   -0.279756
     30          7           0        2.911212    0.593373    0.336256
     31          8           0        0.361588    0.824011   -0.275017
     32          8           0        0.364339    2.939876   -0.706387
     33          1           0        0.908952    3.728285   -0.692836
     34          1           0        3.459123    0.464195    1.172699
     35          1           0        3.533636    0.429290   -0.443956
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517790   0.000000
     3  H    1.083952   2.134015   0.000000
     4  H    1.083508   2.157018   1.736273   0.000000
     5  H    1.083465   2.171499   1.763514   1.766087   0.000000
     6  H    2.146657   1.085597   2.477609   2.461680   3.060791
     7  C    8.801887   7.654016   9.209966   9.649424   8.633153
     8  C    7.524332   6.286307   7.927170   8.345830   7.476712
     9  H    8.862732   7.796584   9.358779   9.679433   8.584201
    10  H    9.632603   8.403995  10.050903  10.442259   9.530035
    11  H    9.094726   8.027916   9.398717  10.011578   8.895219
    12  H    7.719815   6.434796   8.003055   8.561199   7.790333
    13  Cu   5.649891   4.286405   6.316797   6.206071   5.757721
    14  Cl   6.863551   5.503988   7.637751   7.115415   7.116654
    15  O    5.654555   4.160147   5.979504   6.248156   6.121318
    16  O    6.315659   5.312051   7.147899   6.828443   6.050871
    17  H    6.851679   5.872620   7.752168   7.243615   6.603180
    18  H    5.839767   5.028771   6.696173   6.359538   5.437202
    19  H    5.276501   3.798145   5.539114   5.783092   5.890485
    20  H    5.729983   4.315985   5.924625   6.451326   6.144042
    21  N    2.471249   1.490972   2.662392   3.414645   2.790148
    22  C    2.599158   1.525210   3.503763   2.914397   2.874898
    23  O    3.645259   2.376499   4.451415   4.090884   3.816959
    24  O    2.946086   2.431530   3.984179   2.821899   3.125757
    25  H    2.500869   2.466635   3.527273   2.087368   2.741539
    26  H    2.830030   2.086007   2.626285   3.753695   3.310597
    27  H    2.595102   2.094069   2.785085   3.642376   2.513483
    28  H    3.344796   2.083737   3.648951   4.198204   3.621503
    29  C    6.262982   5.169043   6.639927   7.152212   6.122499
    30  N    7.458017   6.114589   8.003046   8.134157   7.488520
    31  O    5.180320   4.031787   5.650661   6.015380   5.093697
    32  O    6.502024   5.631452   6.751314   7.482312   6.234188
    33  H    7.446534   6.571871   7.661225   8.434575   7.172007
    34  H    8.052142   6.634619   8.558918   8.689175   8.189609
    35  H    7.980514   6.699445   8.608984   8.617388   7.916945
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.116510   0.000000
     8  C    6.667916   1.525883   0.000000
     9  H    8.362760   1.087281   2.176839   0.000000
    10  H    8.775719   1.082893   2.136297   1.763960   0.000000
    11  H    8.513471   1.087213   2.178242   1.771738   1.738340
    12  H    6.679198   2.137991   1.091405   3.057277   2.468735
    13  Cu   4.584933   4.279665   2.975636   4.387309   4.741259
    14  Cl   5.524286   5.789809   4.684344   5.838659   5.911187
    15  O    3.972896   5.150930   3.641649   5.712287   5.474765
    16  O    5.941516   4.404606   3.724229   3.942002   4.991801
    17  H    6.448024   5.050558   4.464158   4.523160   5.504713
    18  H    5.794745   4.916268   4.269259   4.388041   5.634281
    19  H    3.387350   6.082964   4.567129   6.632071   6.420570
    20  H    4.215303   4.815678   3.331327   5.475883   5.211785
    21  N    2.076530   6.623488   5.290786   6.865578   7.422593
    22  C    2.091275   7.148887   5.825568   7.156354   7.841638
    23  O    2.834514   6.064773   4.740023   6.084670   6.706270
    24  O    2.868030   8.124519   6.871162   8.015267   8.794460
    25  H    2.854409   8.937861   7.673974   8.839970   9.644471
    26  H    2.283341   7.066974   5.726503   7.428561   7.836491
    27  H    2.929688   6.494018   5.308067   6.637461   7.390545
    28  H    2.500462   5.752988   4.361968   6.043866   6.498193
    29  C    5.708154   2.573147   1.519726   2.864111   3.482248
    30  N    6.406822   2.509074   1.470720   2.822797   2.723904
    31  O    4.596392   3.637067   2.387212   3.799730   4.458753
    32  O    6.269817   2.957809   2.449458   3.186599   3.984506
    33  H    7.176380   2.537252   2.495758   2.851810   3.538651
    34  H    6.778597   2.961045   2.051209   3.460474   2.830154
    35  H    7.070506   2.529586   2.050239   2.486472   2.661368
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.456649   0.000000
    13  Cu   5.077391   3.459764   0.000000
    14  Cl   6.751550   5.077645   2.241889   0.000000
    15  O    5.680039   3.350013   2.426169   3.505356   0.000000
    16  O    5.246252   4.657779   2.270545   3.326874   4.669655
    17  H    5.964795   5.391219   2.821771   3.186504   5.240900
    18  H    5.631552   5.201217   2.862237   4.075830   5.140092
    19  H    6.576207   4.246032   3.075346   3.879634   0.949546
    20  H    5.177953   2.864071   2.890290   4.338503   0.971111
    21  N    6.857381   5.347157   3.955606   5.651046   3.607845
    22  C    7.699145   6.166780   3.354797   4.305644   3.958317
    23  O    6.690148   5.135310   2.156220   3.328534   3.154202
    24  O    8.741439   7.302838   4.210755   4.674641   5.069212
    25  H    9.497751   8.062985   5.101081   5.591046   5.743612
    26  H    7.196760   5.601040   4.680141   6.340646   3.824579
    27  H    6.644776   5.479324   4.281066   6.155608   4.317859
    28  H    6.059808   4.412613   3.049425   4.849759   2.699319
    29  C    2.872841   2.070703   2.793397   4.937131   3.554929
    30  N    3.448532   2.082639   2.084982   3.323683   3.234430
    31  O    4.070719   2.866094   2.016911   4.258726   2.971283
    32  O    2.798239   2.818444   4.018556   6.201846   4.591859
    33  H    2.074993   2.786163   4.676393   6.769652   5.188343
    34  H    3.861993   2.217604   2.636997   3.339532   3.199407
    35  H    3.590804   2.876498   2.542272   3.432459   4.147716
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.963241   0.000000
    18  H    0.973424   1.535952   0.000000
    19  H    5.290892   5.818927   5.679911   0.000000
    20  H    4.984963   5.677653   5.385154   1.533671   0.000000
    21  N    5.110428   5.855597   4.877544   3.446804   3.444217
    22  C    4.123145   4.540080   3.886451   3.781538   4.357967
    23  O    3.139361   3.618070   3.109264   3.227737   3.608134
    24  O    4.554379   4.741446   4.231606   4.851601   5.572832
    25  H    5.444756   5.647632   5.041505   5.420879   6.191871
    26  H    6.024697   6.789206   5.840071   3.537153   3.511351
    27  H    5.031681   5.832210   4.648196   4.310397   4.055889
    28  H    4.440648   5.208742   4.370423   2.718156   2.546782
    29  C    3.397526   4.313294   3.619159   4.340440   3.141507
    30  N    3.018911   3.551474   3.805774   4.156478   3.336684
    31  O    2.884535   3.801605   3.012653   3.625612   2.765722
    32  O    4.306984   5.249644   4.306836   5.290141   4.007245
    33  H    4.887479   5.788584   4.963540   5.943440   4.555896
    34  H    3.869283   4.269558   4.712644   4.104832   3.370662
    35  H    2.684790   3.052908   3.545880   5.038078   4.318218
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.423146   0.000000
    23  O    2.648594   1.202165   0.000000
    24  O    3.611521   1.299588   2.173538   0.000000
    25  H    3.831423   1.904504   2.992114   0.959129   0.000000
    26  H    1.014883   3.289232   3.545762   4.437315   4.546295
    27  H    1.015599   2.851181   3.055426   3.925490   4.113655
    28  H    1.017422   2.450507   2.196168   3.744973   4.190525
    29  C    4.077707   4.862383   3.930628   5.958215   6.671231
    30  N    5.424023   5.369217   4.185067   6.269530   7.153451
    31  O    3.101912   3.642334   2.726709   4.748411   5.461812
    32  O    4.377740   5.558592   4.805707   6.659723   7.267318
    33  H    5.290898   6.490040   5.688489   7.586236   8.213398
    34  H    5.976286   5.926154   4.751872   6.824931   7.709528
    35  H    6.104281   5.792533   4.600968   6.549378   7.466322
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.638825   0.000000
    28  H    1.649115   1.627782   0.000000
    29  C    4.572549   3.924221   3.269551   0.000000
    30  N    5.981088   5.607027   4.438090   2.406903   0.000000
    31  O    3.756275   3.053263   2.267049   1.221036   2.632001
    32  O    4.757355   3.975542   3.788332   1.293906   3.616593
    33  H    5.601025   4.899571   4.681100   1.894142   3.859501
    34  H    6.437263   6.283672   4.962803   3.208838   1.008232
    35  H    6.752899   6.199454   5.159465   2.947900   1.011467
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.159392   0.000000
    33  H    2.984793   0.958319   0.000000
    34  H    3.438033   4.386075   4.542894   0.000000
    35  H    3.200973   4.051710   4.223065   1.618747   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.89D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.565027   -1.564983   -0.224178
      2          6           0        3.368793   -0.887441    0.418977
      3          1           0        4.882598   -2.391468    0.401141
      4          1           0        5.407100   -0.886022   -0.286736
      5          1           0        4.336961   -1.941262   -1.214278
      6          1           0        3.647647   -0.483284    1.387181
      7          6           0       -4.232232   -1.319386   -0.369569
      8          6           0       -2.916163   -0.972721    0.320434
      9          1           0       -4.202172   -1.090197   -1.431995
     10          1           0       -5.027466   -0.744255    0.088126
     11          1           0       -4.494316   -2.366323   -0.238173
     12          1           0       -2.983902   -1.279384    1.365678
     13         29           0       -0.550065    0.815332    0.077823
     14         17           0       -0.492101    3.035100    0.386584
     15          8           0       -0.142039    0.174429    2.381963
     16          8           0       -0.900768    0.936352   -2.162207
     17          1           0       -0.923860    1.826326   -2.529965
     18          1           0       -0.305162    0.437630   -2.748794
     19          1           0        0.683016    0.270762    2.842007
     20          1           0       -0.408594   -0.751586    2.502392
     21          7           0        2.284487   -1.878336    0.674721
     22          6           0        2.735765    0.278218   -0.333870
     23          8           0        1.554997    0.490860   -0.257911
     24          8           0        3.506719    1.066091   -1.022212
     25          1           0        4.426047    0.793544   -1.044166
     26          1           0        2.492078   -2.450088    1.487120
     27          1           0        2.147897   -2.503045   -0.114280
     28          1           0        1.393900   -1.411018    0.828396
     29          6           0       -1.696032   -1.717477   -0.195501
     30          7           0       -2.593694    0.461928    0.291921
     31          8           0       -0.600841   -1.178306   -0.223442
     32          8           0       -1.777378   -2.959580   -0.548707
     33          1           0       -2.667924   -3.311826   -0.513696
     34          1           0       -2.977456    0.922542    1.102533
     35          1           0       -3.020818    0.896468   -0.515423
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4936401      0.2813040      0.2180344
 Leave Link  202 at Tue Mar  9 11:52:45 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1964.6212324937 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2657
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.92D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.89%
 GePol: Cavity surface area                          =    350.762 Ang**2
 GePol: Cavity volume                                =    366.987 Ang**3
 Leave Link  301 at Tue Mar  9 11:52:46 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.16D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 11:52:49 2021, MaxMem=   805306368 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 11:52:50 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.001780   -0.000215   -0.002438 Ang=   0.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77063756961    
 Leave Link  401 at Tue Mar  9 11:53:13 2021, MaxMem=   805306368 cpu:        46.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21178947.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2617.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.72D-15 for   2284    369.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2650.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.57D-09 for   1598   1577.
 Iteration    2 A*A^-1 deviation from unit magnitude is 5.44D-15 for   1329.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.02D-15 for   1902   1111.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    286.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.89D-15 for   2657   1390.
 E= -2901.18254342982    
 DIIS: error= 1.21D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18254342982     IErMin= 1 ErrMin= 1.21D-03
 ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-03 BMatP= 6.21D-03
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.427 Goal=   None    Shift=    0.000
 Gap=     0.426 Goal=   None    Shift=    0.000
 GapD=    0.426 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.54D-04 MaxDP=4.95D-02              OVMax= 9.33D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.39D-04    CP:  1.01D+00
 E= -2901.18423632469     Delta-E=       -0.001692894870 Rises=F Damp=F
 DIIS: error= 2.56D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18423632469     IErMin= 2 ErrMin= 2.56D-04
 ErrMax= 2.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-04 BMatP= 6.21D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03
 Coeff-Com: -0.642D-02 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.640D-02 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.46D-05 MaxDP=4.75D-03 DE=-1.69D-03 OVMax= 3.46D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.76D-05    CP:  1.01D+00  1.07D+00
 E= -2901.18426835189     Delta-E=       -0.000032027205 Rises=F Damp=F
 DIIS: error= 3.22D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18426835189     IErMin= 2 ErrMin= 2.56D-04
 ErrMax= 3.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-04 BMatP= 3.83D-04
 IDIUse=3 WtCom= 3.58D-01 WtEn= 6.42D-01
 Coeff-Com: -0.620D-01 0.559D+00 0.503D+00
 Coeff-En:   0.000D+00 0.340D+00 0.660D+00
 Coeff:     -0.222D-01 0.418D+00 0.604D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.32D-05 MaxDP=1.63D-03 DE=-3.20D-05 OVMax= 1.89D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.01D+00  1.09D+00  6.95D-01
 E= -2901.18432436236     Delta-E=       -0.000056010470 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18432436236     IErMin= 4 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-05 BMatP= 3.83D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.235D-01 0.124D+00 0.326D+00 0.573D+00
 Coeff-En:   0.000D+00 0.000D+00 0.374D-01 0.963D+00
 Coeff:     -0.234D-01 0.124D+00 0.325D+00 0.574D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.78D-06 MaxDP=8.48D-04 DE=-5.60D-05 OVMax= 4.79D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.11D-06    CP:  1.01D+00  1.09D+00  8.21D-01  8.76D-01
 E= -2901.18433232310     Delta-E=       -0.000007960738 Rises=F Damp=F
 DIIS: error= 4.11D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18433232310     IErMin= 5 ErrMin= 4.11D-05
 ErrMax= 4.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 7.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.812D-04-0.510D-01 0.776D-01 0.335D+00 0.639D+00
 Coeff:      0.812D-04-0.510D-01 0.776D-01 0.335D+00 0.639D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.49D-06 MaxDP=1.66D-04 DE=-7.96D-06 OVMax= 2.29D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.14D-06    CP:  1.01D+00  1.09D+00  8.39D-01  9.17D-01  9.13D-01
 E= -2901.18433299496     Delta-E=       -0.000000671862 Rises=F Damp=F
 DIIS: error= 3.49D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18433299496     IErMin= 6 ErrMin= 3.49D-05
 ErrMax= 3.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 4.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-02-0.248D-01-0.330D-02 0.480D-01 0.211D+00 0.767D+00
 Coeff:      0.181D-02-0.248D-01-0.330D-02 0.480D-01 0.211D+00 0.767D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=2.32D-04 DE=-6.72D-07 OVMax= 2.01D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.01D+00  1.09D+00  8.41D-01  9.31D-01  9.48D-01
                    CP:  1.07D+00
 E= -2901.18433320195     Delta-E=       -0.000000206986 Rises=F Damp=F
 DIIS: error= 3.27D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18433320195     IErMin= 7 ErrMin= 3.27D-05
 ErrMax= 3.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 2.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.866D-03-0.410D-02-0.137D-01-0.301D-01 0.610D-02 0.351D+00
 Coeff-Com:  0.690D+00
 Coeff:      0.866D-03-0.410D-02-0.137D-01-0.301D-01 0.610D-02 0.351D+00
 Coeff:      0.690D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.88D-07 MaxDP=6.17D-05 DE=-2.07D-07 OVMax= 1.80D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.62D-07    CP:  1.01D+00  1.09D+00  8.43D-01  9.30D-01  1.00D+00
                    CP:  1.16D+00  1.17D+00
 E= -2901.18433336607     Delta-E=       -0.000000164126 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18433336607     IErMin= 8 ErrMin= 3.05D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-02 0.146D-01 0.174D-02-0.294D-01-0.121D+00-0.459D+00
 Coeff-Com: -0.198D-02 0.160D+01
 Coeff:     -0.106D-02 0.146D-01 0.174D-02-0.294D-01-0.121D+00-0.459D+00
 Coeff:     -0.198D-02 0.160D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.49D-04 DE=-1.64D-07 OVMax= 4.34D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.17D-07    CP:  1.01D+00  1.09D+00  8.44D-01  9.30D-01  1.08D+00
                    CP:  1.35D+00  1.79D+00  2.62D+00
 E= -2901.18433370347     Delta-E=       -0.000000337401 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18433370347     IErMin= 9 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-08 BMatP= 1.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-02 0.628D-02 0.146D-01 0.293D-01-0.190D-01-0.412D+00
 Coeff-Com: -0.709D+00 0.841D-01 0.201D+01
 Coeff:     -0.106D-02 0.628D-02 0.146D-01 0.293D-01-0.190D-01-0.412D+00
 Coeff:     -0.709D+00 0.841D-01 0.201D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.28D-06 MaxDP=2.78D-04 DE=-3.37D-07 OVMax= 8.08D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  1.01D+00  1.09D+00  8.44D-01  9.27D-01  1.17D+00
                    CP:  1.60D+00  2.94D+00  3.00D+00  2.77D+00
 E= -2901.18433419339     Delta-E=       -0.000000489911 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18433419339     IErMin=10 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 7.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.948D-03-0.160D-01 0.212D-02 0.456D-01 0.144D+00 0.447D+00
 Coeff-Com: -0.210D+00-0.203D+01 0.614D+00 0.200D+01
 Coeff:      0.948D-03-0.160D-01 0.212D-02 0.456D-01 0.144D+00 0.447D+00
 Coeff:     -0.210D+00-0.203D+01 0.614D+00 0.200D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=4.45D-04 DE=-4.90D-07 OVMax= 1.30D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  1.01D+00  1.09D+00  8.46D-01  9.25D-01  1.31D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  2.89D+00
 E= -2901.18433460134     Delta-E=       -0.000000407951 Rises=F Damp=F
 DIIS: error= 5.79D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18433460134     IErMin=11 ErrMin= 5.79D-06
 ErrMax= 5.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-09 BMatP= 3.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-03-0.266D-02-0.265D-02-0.102D-02 0.119D-01 0.121D+00
 Coeff-Com:  0.117D+00-0.191D+00-0.340D+00 0.186D+00 0.110D+01
 Coeff:      0.277D-03-0.266D-02-0.265D-02-0.102D-02 0.119D-01 0.121D+00
 Coeff:      0.117D+00-0.191D+00-0.340D+00 0.186D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.38D-07 MaxDP=9.15D-05 DE=-4.08D-07 OVMax= 2.78D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.74D-07    CP:  1.01D+00  1.09D+00  8.45D-01  9.25D-01  1.33D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.23D+00
 E= -2901.18433463138     Delta-E=       -0.000000030045 Rises=F Damp=F
 DIIS: error= 3.76D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18433463138     IErMin=12 ErrMin= 3.76D-06
 ErrMax= 3.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 6.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-03 0.265D-02-0.106D-02-0.920D-02-0.278D-01-0.575D-01
 Coeff-Com:  0.684D-01 0.360D+00-0.204D+00-0.354D+00 0.251D+00 0.973D+00
 Coeff:     -0.131D-03 0.265D-02-0.106D-02-0.920D-02-0.278D-01-0.575D-01
 Coeff:      0.684D-01 0.360D+00-0.204D+00-0.354D+00 0.251D+00 0.973D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.58D-07 MaxDP=2.89D-05 DE=-3.00D-08 OVMax= 9.17D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.19D-08    CP:  1.01D+00  1.09D+00  8.45D-01  9.25D-01  1.33D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.29D+00  1.38D+00
 E= -2901.18433463903     Delta-E=       -0.000000007652 Rises=F Damp=F
 DIIS: error= 3.79D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18433463903     IErMin=12 ErrMin= 3.76D-06
 ErrMax= 3.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 3.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.956D-04 0.999D-03 0.746D-03 0.949D-04-0.613D-02-0.371D-01
 Coeff-Com: -0.336D-01 0.740D-01 0.886D-01-0.653D-01-0.326D+00 0.700D-01
 Coeff-Com:  0.123D+01
 Coeff:     -0.956D-04 0.999D-03 0.746D-03 0.949D-04-0.613D-02-0.371D-01
 Coeff:     -0.336D-01 0.740D-01 0.886D-01-0.653D-01-0.326D+00 0.700D-01
 Coeff:      0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.75D-07 MaxDP=2.31D-05 DE=-7.65D-09 OVMax= 6.61D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.29D-08    CP:  1.01D+00  1.09D+00  8.45D-01  9.25D-01  1.33D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.59D+00  2.01D+00
 E= -2901.18433464535     Delta-E=       -0.000000006322 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18433464535     IErMin=14 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03-0.285D-02 0.119D-02 0.101D-01 0.308D-01 0.593D-01
 Coeff-Com: -0.761D-01-0.395D+00 0.232D+00 0.388D+00-0.289D+00-0.107D+01
 Coeff-Com: -0.496D-01 0.216D+01
 Coeff:      0.136D-03-0.285D-02 0.119D-02 0.101D-01 0.308D-01 0.593D-01
 Coeff:     -0.761D-01-0.395D+00 0.232D+00 0.388D+00-0.289D+00-0.107D+01
 Coeff:     -0.496D-01 0.216D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.51D-07 MaxDP=4.81D-05 DE=-6.32D-09 OVMax= 1.39D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  1.01D+00  1.09D+00  8.45D-01  9.25D-01  1.33D+00
                    CP:  2.15D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00  1.94D+00  3.00D+00  3.00D+00
 E= -2901.18433465679     Delta-E=       -0.000000011436 Rises=F Damp=F
 DIIS: error= 2.77D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18433465679     IErMin=15 ErrMin= 2.77D-06
 ErrMax= 2.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.233D-02-0.162D-03 0.413D-02 0.228D-01 0.574D-01
 Coeff-Com:  0.615D-02-0.256D+00 0.157D-01 0.239D+00 0.222D+00-0.578D+00
 Coeff-Com: -0.139D+01 0.108D+01 0.158D+01
 Coeff:      0.158D-03-0.233D-02-0.162D-03 0.413D-02 0.228D-01 0.574D-01
 Coeff:      0.615D-02-0.256D+00 0.157D-01 0.239D+00 0.222D+00-0.578D+00
 Coeff:     -0.139D+01 0.108D+01 0.158D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.63D-07 MaxDP=6.36D-05 DE=-1.14D-08 OVMax= 1.85D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.14D-07    CP:  1.01D+00  1.09D+00  8.45D-01  9.25D-01  1.34D+00
                    CP:  2.17D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.44D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18433466711     Delta-E=       -0.000000010324 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18433466711     IErMin=16 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-10 BMatP= 1.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-04 0.897D-03-0.951D-03-0.554D-02-0.961D-02-0.168D-01
 Coeff-Com:  0.636D-01 0.155D+00-0.158D+00-0.171D+00 0.331D+00 0.514D+00
 Coeff-Com: -0.651D+00-0.110D+01 0.768D+00 0.128D+01
 Coeff:     -0.185D-04 0.897D-03-0.951D-03-0.554D-02-0.961D-02-0.168D-01
 Coeff:      0.636D-01 0.155D+00-0.158D+00-0.171D+00 0.331D+00 0.514D+00
 Coeff:     -0.651D+00-0.110D+01 0.768D+00 0.128D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.01D-07 MaxDP=5.48D-05 DE=-1.03D-08 OVMax= 1.60D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.63D-07    CP:  1.01D+00  1.09D+00  8.45D-01  9.25D-01  1.35D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00
 E= -2901.18433467148     Delta-E=       -0.000000004368 Rises=F Damp=F
 DIIS: error= 4.96D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18433467148     IErMin=17 ErrMin= 4.96D-07
 ErrMax= 4.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 5.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.461D-04 0.985D-03-0.426D-03-0.353D-02-0.102D-01-0.208D-01
 Coeff-Com:  0.279D-01 0.131D+00-0.751D-01-0.135D+00 0.979D-01 0.369D+00
 Coeff-Com:  0.599D-01-0.750D+00-0.810D-01 0.562D+00 0.828D+00
 Coeff:     -0.461D-04 0.985D-03-0.426D-03-0.353D-02-0.102D-01-0.208D-01
 Coeff:      0.279D-01 0.131D+00-0.751D-01-0.135D+00 0.979D-01 0.369D+00
 Coeff:      0.599D-01-0.750D+00-0.810D-01 0.562D+00 0.828D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.64D-05 DE=-4.37D-09 OVMax= 4.74D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.29D-08    CP:  1.01D+00  1.09D+00  8.45D-01  9.25D-01  1.36D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  2.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.30D+00
 E= -2901.18433467188     Delta-E=       -0.000000000394 Rises=F Damp=F
 DIIS: error= 3.68D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18433467188     IErMin=18 ErrMin= 3.68D-07
 ErrMax= 3.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 1.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.846D-05 0.523D-04 0.109D-03 0.419D-03-0.441D-03-0.930D-03
 Coeff-Com: -0.817D-02-0.563D-02 0.210D-01 0.794D-02-0.654D-01-0.333D-01
 Coeff-Com:  0.216D+00 0.694D-01-0.260D+00-0.178D+00 0.309D+00 0.927D+00
 Coeff:     -0.846D-05 0.523D-04 0.109D-03 0.419D-03-0.441D-03-0.930D-03
 Coeff:     -0.817D-02-0.563D-02 0.210D-01 0.794D-02-0.654D-01-0.333D-01
 Coeff:      0.216D+00 0.694D-01-0.260D+00-0.178D+00 0.309D+00 0.927D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.34D-08 MaxDP=5.73D-06 DE=-3.94D-10 OVMax= 1.59D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.01D+00  1.09D+00  8.45D-01  9.25D-01  1.36D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  2.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00  1.40D+00  1.28D+00
 E= -2901.18433467195     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 3.50D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18433467195     IErMin=19 ErrMin= 3.50D-07
 ErrMax= 3.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 3.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.654D-05-0.166D-03 0.938D-04 0.648D-03 0.198D-02 0.307D-02
 Coeff-Com: -0.640D-02-0.258D-01 0.189D-01 0.266D-01-0.316D-01-0.759D-01
 Coeff-Com:  0.358D-01 0.159D+00-0.414D-01-0.151D+00-0.101D+00 0.193D+00
 Coeff-Com:  0.994D+00
 Coeff:      0.654D-05-0.166D-03 0.938D-04 0.648D-03 0.198D-02 0.307D-02
 Coeff:     -0.640D-02-0.258D-01 0.189D-01 0.266D-01-0.316D-01-0.759D-01
 Coeff:      0.358D-01 0.159D+00-0.414D-01-0.151D+00-0.101D+00 0.193D+00
 Coeff:      0.994D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=1.39D-06 DE=-7.64D-11 OVMax= 3.94D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.30D-09    CP:  1.01D+00  1.09D+00  8.45D-01  9.25D-01  1.36D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  2.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.43D+00  1.49D+00  1.41D+00
 E= -2901.18433467203     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 3.10D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18433467203     IErMin=20 ErrMin= 3.10D-07
 ErrMax= 3.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.470D-05-0.534D-04-0.227D-04-0.334D-04 0.527D-03 0.840D-03
 Coeff-Com:  0.182D-02-0.227D-02-0.475D-02 0.181D-02 0.197D-01 0.115D-02
 Coeff-Com: -0.777D-01 0.965D-03 0.928D-01 0.423D-01-0.144D+00-0.328D+00
 Coeff-Com:  0.201D+00 0.119D+01
 Coeff:      0.470D-05-0.534D-04-0.227D-04-0.334D-04 0.527D-03 0.840D-03
 Coeff:      0.182D-02-0.227D-02-0.475D-02 0.181D-02 0.197D-01 0.115D-02
 Coeff:     -0.777D-01 0.965D-03 0.928D-01 0.423D-01-0.144D+00-0.328D+00
 Coeff:      0.201D+00 0.119D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=1.06D-06 DE=-7.46D-11 OVMax= 3.01D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18433467208     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 2.62D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18433467208     IErMin=20 ErrMin= 2.62D-07
 ErrMax= 2.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-03-0.127D-03-0.522D-03-0.198D-02-0.722D-03 0.654D-02
 Coeff-Com:  0.231D-01-0.211D-01-0.245D-01 0.368D-01 0.789D-01-0.546D-01
 Coeff-Com: -0.172D+00 0.541D-01 0.179D+00 0.127D+00-0.204D+00-0.118D+01
 Coeff-Com: -0.171D+00 0.233D+01
 Coeff:      0.109D-03-0.127D-03-0.522D-03-0.198D-02-0.722D-03 0.654D-02
 Coeff:      0.231D-01-0.211D-01-0.245D-01 0.368D-01 0.789D-01-0.546D-01
 Coeff:     -0.172D+00 0.541D-01 0.179D+00 0.127D+00-0.204D+00-0.118D+01
 Coeff:     -0.171D+00 0.233D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=2.50D-06 DE=-5.37D-11 OVMax= 6.91D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  1.00D+00
 E= -2901.18433467204     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18433467208     IErMin=20 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 7.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.855D-05 0.495D-04-0.960D-04 0.680D-03-0.890D-03-0.263D-02
 Coeff-Com:  0.327D-02 0.211D-02-0.119D-01 0.835D-03 0.548D-01-0.796D-02
 Coeff-Com: -0.690D-01-0.237D-01 0.125D+00 0.229D+00-0.312D+00-0.100D+01
 Coeff-Com:  0.349D+00 0.166D+01
 Coeff:     -0.855D-05 0.495D-04-0.960D-04 0.680D-03-0.890D-03-0.263D-02
 Coeff:      0.327D-02 0.211D-02-0.119D-01 0.835D-03 0.548D-01-0.796D-02
 Coeff:     -0.690D-01-0.237D-01 0.125D+00 0.229D+00-0.312D+00-0.100D+01
 Coeff:      0.349D+00 0.166D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=2.67D-06 DE= 3.91D-11 OVMax= 7.32D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.43D-09    CP:  1.00D+00  1.94D+00
 E= -2901.18433467200     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 4.51D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.18433467208     IErMin=20 ErrMin= 4.51D-08
 ErrMax= 4.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-13 BMatP= 3.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.932D-05 0.191D-03-0.124D-03-0.825D-03-0.350D-02 0.426D-02
 Coeff-Com:  0.343D-02-0.107D-01-0.119D-01 0.336D-01 0.277D-01-0.398D-01
 Coeff-Com: -0.463D-01 0.221D-01 0.136D+00 0.153D+00-0.345D+00-0.432D+00
 Coeff-Com:  0.623D+00 0.887D+00
 Coeff:     -0.932D-05 0.191D-03-0.124D-03-0.825D-03-0.350D-02 0.426D-02
 Coeff:      0.343D-02-0.107D-01-0.119D-01 0.336D-01 0.277D-01-0.398D-01
 Coeff:     -0.463D-01 0.221D-01 0.136D+00 0.153D+00-0.345D+00-0.432D+00
 Coeff:      0.623D+00 0.887D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.34D-09 MaxDP=8.24D-07 DE= 4.18D-11 OVMax= 2.31D-06

 Error on total polarization charges =  0.01221
 SCF Done:  E(UBHandHLYP) =  -2901.18433467     A.U. after   23 cycles
            NFock= 23  Conv=0.73D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896769141267D+03 PE=-1.078241316269D+04 EE= 3.019838454261D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Mar  9 12:50:07 2021, MaxMem=   805306368 cpu:      6827.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Tue Mar  9 12:50:26 2021, MaxMem=   805306368 cpu:        35.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 12:50:26 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 12:55:17 2021, MaxMem=   805306368 cpu:       579.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.75805723D+00-7.62809877D+00 8.53057633D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000724614    0.000148823    0.000419144
      2        6          -0.000162760   -0.000015279   -0.000129014
      3        1           0.000198681   -0.000405421   -0.000528163
      4        1           0.000433359   -0.000258951    0.000219223
      5        1           0.000584909   -0.000083391   -0.000446243
      6        1           0.000164348    0.000050621   -0.000020403
      7        6          -0.001777909   -0.000540259   -0.000772613
      8        6           0.000138336    0.000615830    0.000299766
      9        1          -0.000810950    0.000121337    0.001595802
     10        1          -0.000021834   -0.000591315    0.000101019
     11        1           0.000196373   -0.001258298   -0.000570822
     12        1           0.000341844   -0.000518721   -0.002160939
     13       29           0.000924053   -0.000024349    0.000732836
     14       17          -0.000383704    0.000491154    0.000614648
     15        8          -0.003311160    0.021454189   -0.008795284
     16        8          -0.011085762   -0.006892438   -0.016916776
     17        1          -0.003956481    0.006401437    0.003903074
     18        1           0.014301088    0.000173927    0.011814389
     19        1          -0.002011624   -0.003624705    0.004104849
     20        1           0.005552081   -0.017399668    0.005365871
     21        7           0.000392993    0.000265612   -0.000248082
     22        6          -0.000361703   -0.000011392   -0.000339223
     23        8          -0.000863124   -0.000243549    0.000553036
     24        8          -0.001453885   -0.000573616    0.000460095
     25        1           0.001871209    0.000617882    0.000297990
     26        1           0.000253926   -0.000165545   -0.000650081
     27        1          -0.000428663   -0.000075031   -0.000156101
     28        1          -0.000891038    0.000181652   -0.000755383
     29        6           0.000014478   -0.000226153    0.000151654
     30        7           0.000671967    0.000188592    0.000050387
     31        8           0.001330084    0.002604373    0.000697358
     32        8           0.001028917    0.000340045    0.000335864
     33        1          -0.000303563   -0.000638830    0.000241259
     34        1          -0.000148540   -0.000025223   -0.000588934
     35        1          -0.001150561   -0.000083342    0.001119795
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021454189 RMS     0.004210853
 Leave Link  716 at Tue Mar  9 12:55:17 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  26 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   23   26   25
 ITU=  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1
 ITU=  1  0  0  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.58207.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.84277   0.00072  -0.00982   0.00000  -0.00982  -7.85260
    Y1       -3.25288   0.00015  -0.00778   0.00000  -0.00778  -3.26066
    Z1       -0.56017   0.00042   0.01479   0.00000   0.01479  -0.54537
    X2       -5.29266  -0.00016  -0.00436   0.00000  -0.00436  -5.29702
    Y2       -3.00125  -0.00002  -0.01145   0.00000  -0.01145  -3.01270
    Z2        0.72832  -0.00013   0.00375   0.00000   0.00375   0.73207
    X3       -9.24578   0.00020  -0.00441   0.00000  -0.00441  -9.25019
    Y3       -2.23000  -0.00041  -0.00936   0.00000  -0.00936  -2.23935
    Z3        0.52662  -0.00053   0.02296   0.00000   0.02296   0.54958
    X4       -8.45205   0.00043  -0.01088   0.00000  -0.01088  -8.46293
    Y4       -5.20724  -0.00026  -0.00754   0.00000  -0.00754  -5.21478
    Z4       -0.60099   0.00022   0.01455   0.00000   0.01455  -0.58644
    X5       -7.81694   0.00058  -0.01809   0.00000  -0.01809  -7.83503
    Y5       -2.51647  -0.00008  -0.00476   0.00000  -0.00476  -2.52123
    Z5       -2.47043  -0.00045   0.01595   0.00000   0.01595  -2.45448
    X6       -5.36780   0.00016  -0.00030   0.00000  -0.00030  -5.36810
    Y6       -3.83673   0.00005  -0.00554   0.00000  -0.00554  -3.84227
    Z6        2.60046  -0.00002   0.00655   0.00000   0.00655   2.60701
    X7        6.25364  -0.00178   0.01252   0.00000   0.01252   6.26615
    Y7        5.57256  -0.00054   0.01809   0.00000   0.01809   5.59065
    Z7       -0.81439  -0.00077   0.02913   0.00000   0.02913  -0.78525
    X8        4.50487   0.00014   0.00667   0.00000   0.00667   4.51154
    Y8        3.71352   0.00062   0.00587   0.00000   0.00587   3.71939
    Z8        0.52739   0.00030   0.00285   0.00000   0.00285   0.53024
    X9        6.51190  -0.00081   0.02748   0.00000   0.02748   6.53938
    Y9        5.08134   0.00012   0.03468   0.00000   0.03468   5.11602
    Z9       -2.79268   0.00160   0.02819   0.00000   0.02819  -2.76449
   X10        8.07759  -0.00002   0.00631   0.00000   0.00631   8.08390
   Y10        5.54697  -0.00059   0.01444   0.00000   0.01444   5.56141
   Z10        0.11307   0.00010   0.04132   0.00000   0.04132   0.15439
   X11        5.56167   0.00020   0.00797   0.00000   0.00797   5.56964
   Y11        7.50271  -0.00126   0.01608   0.00000   0.01608   7.51879
   Z11       -0.68464  -0.00057   0.03835   0.00000   0.03835  -0.64629
   X12        4.22581   0.00034  -0.00825   0.00000  -0.00825   4.21756
   Y12        4.36422  -0.00052  -0.00667   0.00000  -0.00667   4.35755
   Z12        2.46451  -0.00216   0.00384   0.00000   0.00384   2.46835
   X13        2.67171   0.00092   0.00876   0.00000   0.00876   2.68047
   Y13       -1.59633  -0.00002   0.00937   0.00000   0.00937  -1.58696
   Z13        0.27313   0.00073  -0.01663   0.00000  -0.01663   0.25650
   X14        4.88506  -0.00038  -0.00638   0.00000  -0.00638   4.87868
   Y14       -5.11152   0.00049   0.00857   0.00000   0.00857  -5.10295
   Z14        1.10558   0.00061   0.00291   0.00000   0.00291   1.10849
   X15        1.21707  -0.00331  -0.00943   0.00000  -0.00943   1.20764
   Y15       -0.80145   0.02145   0.02368   0.00000   0.02368  -0.77777
   Z15        4.54777  -0.00880  -0.01312   0.00000  -0.01312   4.53464
   X16        3.48809  -0.01109   0.00647   0.00000   0.00647   3.49456
   Y16       -1.62943  -0.00689  -0.00520   0.00000  -0.00520  -1.63464
   Z16       -3.93907  -0.01692  -0.02982   0.00000  -0.02982  -3.96889
   X17        4.47869  -0.00396  -0.04766   0.00000  -0.04766   4.43103
   Y17       -3.03648   0.00640  -0.04369   0.00000  -0.04369  -3.08017
   Z17       -4.53260   0.00390  -0.00887   0.00000  -0.00887  -4.54147
   X18        2.06592   0.01430   0.00265   0.00000   0.00265   2.06857
   Y18       -1.52656   0.00017   0.03242   0.00000   0.03242  -1.49414
   Z18       -5.10123   0.01181   0.01607   0.00000   0.01607  -5.08516
   X19       -0.00760  -0.00201  -0.01392   0.00000  -0.01392  -0.02151
   Y19       -1.77444  -0.00362   0.01547   0.00000   0.01547  -1.75896
   Z19        5.42714   0.00410  -0.00768   0.00000  -0.00768   5.41946
   X20        0.65938   0.00555  -0.01055   0.00000  -0.01055   0.64883
   Y20        0.94258  -0.01740   0.01620   0.00000   0.01620   0.95879
   Z20        4.67044   0.00537  -0.03713   0.00000  -0.03713   4.63331
   X21       -4.64101   0.00039   0.00539   0.00000   0.00539  -4.63562
   Y21       -0.28519   0.00027  -0.01320   0.00000  -0.01320  -0.29839
   Z21        1.09823  -0.00025  -0.00694   0.00000  -0.00694   1.09128
   X22       -3.03081  -0.00036  -0.01157   0.00000  -0.01157  -3.04237
   Y22       -4.23763  -0.00001  -0.02212   0.00000  -0.02212  -4.25975
   Z22       -0.56111  -0.00034   0.00226   0.00000   0.00226  -0.55886
   X23       -0.95660  -0.00086  -0.00624   0.00000  -0.00624  -0.96284
   Y23       -3.32606  -0.00024  -0.03149   0.00000  -0.03149  -3.35755
   Z23       -0.39490   0.00055   0.00125   0.00000   0.00125  -0.39366
   X24       -3.37562  -0.00145  -0.02456   0.00000  -0.02456  -3.40018
   Y24       -6.34726  -0.00057  -0.02308   0.00000  -0.02308  -6.37033
   Z24       -1.77019   0.00046   0.00538   0.00000   0.00538  -1.76482
   X25       -5.10484   0.00187  -0.02777   0.00000  -0.02777  -5.13261
   Y25       -6.88560   0.00062  -0.01071   0.00000  -0.01071  -6.89630
   Z25       -1.84150   0.00030   0.00139   0.00000   0.00139  -1.84011
   X26       -5.61603   0.00025   0.01168   0.00000   0.01168  -5.60435
   Y26        0.47088  -0.00017  -0.00476   0.00000  -0.00476   0.46612
   Z26        2.56651  -0.00065  -0.00791   0.00000  -0.00791   2.55860
   X27       -5.03146  -0.00043   0.00579   0.00000   0.00579  -5.02567
   Y27        0.76410  -0.00008  -0.01753   0.00000  -0.01753   0.74657
   Z27       -0.46058  -0.00016  -0.00980   0.00000  -0.00980  -0.47038
   X28       -2.76123  -0.00089   0.00661   0.00000   0.00661  -2.75461
   Y28       -0.07024   0.00018  -0.02068   0.00000  -0.02068  -0.09091
   Z28        1.43997  -0.00076  -0.01062   0.00000  -0.01062   1.42935
   X29        1.83897   0.00001   0.01523   0.00000   0.01523   1.85420
   Y29        3.55429  -0.00023   0.00775   0.00000   0.00775   3.56204
   Z29       -0.52866   0.00015  -0.01585   0.00000  -0.01585  -0.54451
   X30        5.50139   0.00067   0.00802   0.00000   0.00802   5.50941
   Y30        1.12131   0.00019   0.00582   0.00000   0.00582   1.12714
   Z30        0.63543   0.00005  -0.00581   0.00000  -0.00581   0.62963
   X31        0.68330   0.00133   0.01403   0.00000   0.01403   0.69734
   Y31        1.55715   0.00260   0.00767   0.00000   0.00767   1.56482
   Z31       -0.51971   0.00070  -0.02416   0.00000  -0.02416  -0.54387
   X32        0.68850   0.00103   0.02342   0.00000   0.02342   0.71192
   Y32        5.55556   0.00034   0.00862   0.00000   0.00862   5.56418
   Z32       -1.33488   0.00034  -0.02284   0.00000  -0.02284  -1.35772
   X33        1.71767  -0.00030   0.02730   0.00000   0.02730   1.74497
   Y33        7.04544  -0.00064   0.00622   0.00000   0.00622   7.05166
   Z33       -1.30927   0.00024  -0.02022   0.00000  -0.02022  -1.32949
   X34        6.53680  -0.00015   0.00976   0.00000   0.00976   6.54656
   Y34        0.87720  -0.00003   0.00345   0.00000   0.00345   0.88065
   Z34        2.21608  -0.00059  -0.00695   0.00000  -0.00695   2.20913
   X35        6.67760  -0.00115   0.00812   0.00000   0.00812   6.68573
   Y35        0.81124  -0.00008   0.01114   0.00000   0.01114   0.82238
   Z35       -0.83895   0.00112  -0.00715   0.00000  -0.00715  -0.84611
         Item               Value     Threshold  Converged?
 Maximum Force            0.021454     0.000450     NO 
 RMS     Force            0.004211     0.000300     NO 
 Maximum Displacement     0.047659     0.001800     NO 
 RMS     Displacement     0.016876     0.001200     NO 
 Predicted change in Energy=-1.513415D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 12:55:18 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.155415   -1.725469   -0.288600
      2          6           0       -2.803061   -1.594252    0.387397
      3          1           0       -4.894988   -1.185015    0.290826
      4          1           0       -4.478388   -2.759541   -0.310330
      5          1           0       -4.146119   -1.334179   -1.298853
      6          1           0       -2.840675   -2.033242    1.379570
      7          6           0        3.315906    2.958446   -0.415539
      8          6           0        2.387403    1.968218    0.280591
      9          1           0        3.460491    2.707283   -1.462904
     10          1           0        4.277818    2.942969    0.081698
     11          1           0        2.947324    3.978771   -0.342003
     12          1           0        2.231835    2.305916    1.306195
     13         29           0        1.418443   -0.839782    0.135734
     14         17           0        2.581687   -2.700365    0.586585
     15          8           0        0.639055   -0.411579    2.399631
     16          8           0        1.849240   -0.865012   -2.100245
     17          1           0        2.344800   -1.629956   -2.403243
     18          1           0        1.094639   -0.790664   -2.690948
     19          1           0       -0.011385   -0.930803    2.867854
     20          1           0        0.343345    0.507368    2.451841
     21          7           0       -2.453067   -0.157902    0.577483
     22          6           0       -1.609953   -2.254163   -0.295734
     23          8           0       -0.509514   -1.776739   -0.208315
     24          8           0       -1.799297   -3.371035   -0.933901
     25          1           0       -2.716062   -3.649367   -0.973745
     26          1           0       -2.965695    0.246662    1.353951
     27          1           0       -2.659469    0.395068   -0.248916
     28          1           0       -1.457679   -0.048110    0.756378
     29          6           0        0.981201    1.884950   -0.288142
     30          7           0        2.915454    0.596455    0.333184
     31          8           0        0.369014    0.828068   -0.287804
     32          8           0        0.376731    2.944435   -0.718474
     33          1           0        0.923397    3.731579   -0.703534
     34          1           0        3.464289    0.466018    1.169022
     35          1           0        3.537934    0.435182   -0.447741
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517581   0.000000
     3  H    1.083879   2.133767   0.000000
     4  H    1.083554   2.156721   1.736110   0.000000
     5  H    1.083423   2.171378   1.763557   1.766136   0.000000
     6  H    2.146173   1.085603   2.474885   2.462799   3.060527
     7  C    8.819059   7.668997   9.224207   9.667340   8.653825
     8  C    7.534970   6.296309   7.935755   8.357032   7.489151
     9  H    8.889899   7.820415   9.382941   9.707749   8.615152
    10  H    9.646287   8.415382  10.061031  10.456742   9.547912
    11  H    9.109891   8.040991   9.411005  10.027315   8.914030
    12  H    7.719611   6.434724   8.000574   8.561489   7.791974
    13  Cu   5.659716   4.295771   6.324765   6.217480   5.767739
    14  Cl   6.863302   5.500788   7.634424   7.117065   7.119320
    15  O    5.651534   4.158841   5.972512   6.248603   6.117832
    16  O    6.330744   5.325791   7.162697   6.843384   6.066850
    17  H    6.836200   5.855717   7.737603   7.225797   6.590841
    18  H    5.848778   5.031305   6.702397   6.372005   5.449668
    19  H    5.269504   3.792925   5.527682   5.779208   5.883892
    20  H    5.721400   4.310290   5.913905   6.446037   6.133048
    21  N    2.470902   1.490546   2.664603   3.414478   2.787596
    22  C    2.599797   1.525011   3.504081   2.912651   2.878325
    23  O    3.647145   2.376663   4.453275   4.090020   3.822306
    24  O    2.945436   2.431118   3.982706   2.817853   3.128826
    25  H    2.498508   2.466532   3.524186   2.082715   2.740594
    26  H    2.828905   2.085578   2.627185   3.754374   3.306028
    27  H    2.595401   2.093539   2.790256   3.641949   2.510536
    28  H    3.344143   2.082487   3.650258   4.196952   3.620174
    29  C    6.278530   5.184769   6.655034   7.167907   6.137893
    30  N    7.468275   6.124013   8.011144   8.145288   7.500447
    31  O    5.195287   4.047912   5.665424   6.030651   5.107246
    32  O    6.521744   5.650992   6.772154   7.501607   6.252963
    33  H    7.466316   6.590985   7.682139   8.453906   7.191405
    34  H    8.061462   6.643442   8.565900   8.699358   8.200575
    35  H    7.992581   6.710013   8.618857   8.630559   7.930933
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.126675   0.000000
     8  C    6.674746   1.525538   0.000000
     9  H    8.381940   1.086720   2.176582   0.000000
    10  H    8.781804   1.082939   2.136203   1.763340   0.000000
    11  H    8.521094   1.087347   2.177948   1.771000   1.738568
    12  H    6.675630   2.136673   1.090920   3.055912   2.468051
    13  Cu   4.594731   4.281449   2.974010   4.394005   4.742168
    14  Cl   5.520497   5.793571   4.682632   5.849389   5.914304
    15  O    3.972258   5.142740   3.634623   5.710251   5.465016
    16  O    5.955600   4.428112   3.739678   3.970343   5.015933
    17  H    6.431288   5.093864   4.489058   4.576095   5.551859
    18  H    5.796535   4.916029   4.255903   4.397838   5.635620
    19  H    3.381603   6.080937   4.566447   6.636645   6.416076
    20  H    4.212178   4.802683   3.320630   5.466393   5.199020
    21  N    2.076170   6.631649   5.295156   6.880598   7.427383
    22  C    2.090485   7.172847   5.842903   7.189411   7.862473
    23  O    2.832222   6.090875   4.759818   6.118937   6.728916
    24  O    2.868154   8.154528   6.892828   8.055505   8.822098
    25  H    2.857531   8.964342   7.692592   8.876716   9.668879
    26  H    2.283472   7.067063   5.724642   7.435402   7.833083
    27  H    2.929418   6.504136   5.312824   6.653872   7.397774
    28  H    2.498358   5.761934   4.367678   6.058531   6.503666
    29  C    5.721907   2.572834   1.519143   2.864119   3.481935
    30  N    6.414300   2.509970   1.470829   2.824640   2.724960
    31  O    4.611869   3.638543   2.386820   3.803884   4.459606
    32  O    6.287349   2.954779   2.448251   3.181194   3.982305
    33  H    7.193102   2.530766   2.494244   2.839484   3.534209
    34  H    6.785514   2.957202   2.050755   3.456923   2.824781
    35  H    7.079466   2.533218   2.050460   2.489778   2.667720
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.454979   0.000000
    13  Cu   5.077811   3.453549   0.000000
    14  Cl   6.753282   5.069821   2.240127   0.000000
    15  O    5.667436   3.334266   2.432289   3.507063   0.000000
    16  O    5.268723   4.669582   2.277240   3.335274   4.681776
    17  H    6.005795   5.409601   2.815834   3.184488   5.240382
    18  H    5.630053   5.182584   2.845592   4.074371   5.124964
    19  H    6.569708   4.236410   3.084991   3.880665   0.954934
    20  H    5.161096   2.848451   2.887039   4.333463   0.966764
    21  N    6.864528   5.343194   3.955843   5.640297   3.598026
    22  C    7.721424   6.174126   3.370137   4.306673   3.964612
    23  O    6.715170   5.145562   2.171008   3.322721   3.159787
    24  O    8.769288   7.314084   4.231455   4.685584   5.080982
    25  H    9.521635   8.071258   5.120434   5.603694   5.754976
    26  H    7.195047   5.590808   4.678149   6.328291   3.810637
    27  H    6.654902   5.476730   4.278105   6.144061   4.306477
    28  H    6.068465   4.410924   3.046969   4.835263   2.688621
    29  C    2.872739   2.069592   2.791956   4.934756   3.551793
    30  N    3.449196   2.082389   2.083940   3.323347   3.235479
    31  O    4.071554   2.862685   2.015542   4.255622   2.971860
    32  O    2.796343   2.819291   4.016857   6.199095   4.588488
    33  H    2.070770   2.789898   4.674054   6.766405   5.184230
    34  H    3.858740   2.218779   2.637856   3.338293   3.204141
    35  H    3.594026   2.877817   2.541303   3.437426   4.150666
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.960483   0.000000
    18  H    0.961187   1.532999   0.000000
    19  H    5.305493   5.815916   5.669498   0.000000
    20  H    4.987246   5.669728   5.357015   1.538583   0.000000
    21  N    5.116647   5.837054   4.865105   3.435838   3.431577
    22  C    4.141499   4.524522   3.897910   3.783515   4.357820
    23  O    3.158222   3.603660   3.115947   3.229017   3.608454
    24  O    4.577371   4.729044   4.256806   4.858467   5.576394
    25  H    5.464761   5.633277   5.063834   5.428052   6.194599
    26  H    6.029169   6.770492   5.824394   3.522254   3.496152
    27  H    5.034250   5.812449   4.632798   4.299365   4.040247
    28  H    4.445597   5.190789   4.353134   2.707257   2.535120
    29  C    3.405803   4.322918   3.597952   4.344422   3.132427
    30  N    3.032206   3.573595   3.792735   4.162146   3.333525
    31  O    2.888344   3.797459   2.986960   3.632700   2.758470
    32  O    4.311550   5.257071   4.284509   5.294323   3.998914
    33  H    4.892508   5.801332   4.942653   5.946969   4.548449
    34  H    3.881769   4.290390   4.700411   4.113083   3.374555
    35  H    2.696843   3.084210   3.536152   5.045469   4.314879
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.422325   0.000000
    23  O    2.648681   1.202722   0.000000
    24  O    3.610530   1.300197   2.175269   0.000000
    25  H    3.829596   1.905196   2.993572   0.958914   0.000000
    26  H    1.014575   3.288407   3.545088   4.436494   4.545275
    27  H    1.015536   2.849930   3.056256   3.923345   4.109262
    28  H    1.017278   2.448836   2.194951   3.743739   4.188784
    29  C    4.088611   4.883277   3.954310   5.981099   6.690924
    30  N    5.426762   5.385245   4.201866   6.290894   7.172799
    31  O    3.112073   3.662858   2.750119   4.769852   5.480478
    32  O    4.394515   5.581313   4.830651   6.683313   7.287576
    33  H    5.307502   6.512547   5.713147   7.610076   8.233896
    34  H    5.979489   5.940777   4.766354   6.844750   7.728169
    35  H    6.106957   5.810028   4.618632   6.573407   7.488170
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.638591   0.000000
    28  H    1.648665   1.628288   0.000000
    29  C    4.578039   3.933925   3.282663   0.000000
    30  N    5.979317   5.608847   4.440591   2.405743   0.000000
    31  O    3.762138   3.059528   2.279213   1.221381   2.631278
    32  O    4.769145   3.992276   3.807306   1.293476   3.614431
    33  H    5.612747   4.916901   4.699672   1.893655   3.856433
    34  H    6.436382   6.286175   4.965921   3.209739   1.008395
    35  H    6.751210   6.200722   5.161359   2.943499   1.011600
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.159756   0.000000
    33  H    2.985054   0.958469   0.000000
    34  H    3.440079   4.386138   4.541638   0.000000
    35  H    3.197185   4.045102   4.215147   1.618734   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.61D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.567989   -1.577236   -0.216797
      2          6           0        3.372636   -0.894084    0.421550
      3          1           0        4.881354   -2.402935    0.411549
      4          1           0        5.412459   -0.901136   -0.278817
      5          1           0        4.341267   -1.955277   -1.206487
      6          1           0        3.649438   -0.493319    1.391757
      7          6           0       -4.245977   -1.309529   -0.351537
      8          6           0       -2.922527   -0.964859    0.324442
      9          1           0       -4.226994   -1.081961   -1.413994
     10          1           0       -5.035556   -0.732469    0.113569
     11          1           0       -4.508553   -2.356022   -0.216524
     12          1           0       -2.980640   -1.271531    1.369756
     13         29           0       -0.553132    0.814916    0.073242
     14         17           0       -0.481562    3.030601    0.395406
     15          8           0       -0.142612    0.158303    2.378966
     16          8           0       -0.898791    0.945186   -2.173839
     17          1           0       -0.884187    1.837288   -2.529464
     18          1           0       -0.314235    0.429238   -2.735954
     19          1           0        0.687250    0.254024    2.841639
     20          1           0       -0.409209   -0.764859    2.485418
     21          7           0        2.281678   -1.878758    0.670458
     22          6           0        2.749193    0.276944   -0.330561
     23          8           0        1.569509    0.498658   -0.254863
     24          8           0        3.528300    1.060092   -1.016261
     25          1           0        4.444564    0.778338   -1.040556
     26          1           0        2.482532   -2.454057    1.481661
     27          1           0        2.144103   -2.500110   -0.120938
     28          1           0        1.394196   -1.405457    0.822829
     29          6           0       -1.709091   -1.711464   -0.202768
     30          7           0       -2.596369    0.469008    0.293093
     31          8           0       -0.611758   -1.176101   -0.234695
     32          8           0       -1.798098   -2.951047   -0.561364
     33          1           0       -2.690680   -3.298406   -0.525298
     34          1           0       -2.978598    0.931240    1.103712
     35          1           0       -3.024032    0.903523   -0.514147
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4943138      0.2798412      0.2173659
 Leave Link  202 at Tue Mar  9 12:55:18 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1962.8224846339 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2660
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.31D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     197
 GePol: Fraction of low-weight points (<1% of avg)   =       7.41%
 GePol: Cavity surface area                          =    350.646 Ang**2
 GePol: Cavity volume                                =    367.030 Ang**3
 Leave Link  301 at Tue Mar  9 12:55:19 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.18D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 12:55:22 2021, MaxMem=   805306368 cpu:         5.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 12:55:23 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000746   -0.000089   -0.001009 Ang=   0.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001033    0.000127    0.001430 Ang=  -0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.18D-01
 Max alpha theta=  0.832 degrees.
 Max  beta theta=  0.833 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Tue Mar  9 12:55:28 2021, MaxMem=   805306368 cpu:        10.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21226800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2630.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.32D-15 for   1901   1108.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2630.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.10D-08 for   2434   2431.
 Iteration    2 A*A^-1 deviation from unit magnitude is 5.77D-15 for    661.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.59D-15 for   1413   1328.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    638.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.46D-16 for   2180    521.
 E= -2901.18460719487    
 DIIS: error= 2.10D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18460719487     IErMin= 1 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 1.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   122.553 Goal=   None    Shift=    0.000
 Gap=   323.118 Goal=   None    Shift=    0.000
 RMSDP=6.15D-06 MaxDP=6.47D-04              OVMax= 1.44D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.72D-06    CP:  1.00D+00
 E= -2901.18460745689     Delta-E=       -0.000000262020 Rises=F Damp=F
 DIIS: error= 5.14D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18460745689     IErMin= 2 ErrMin= 5.14D-06
 ErrMax= 5.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 1.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.644D-01 0.936D+00
 Coeff:      0.644D-01 0.936D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.53D-07 MaxDP=3.79D-05 DE=-2.62D-07 OVMax= 2.13D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  1.00D+00  1.03D+00
 E= -2901.18460746370     Delta-E=       -0.000000006808 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18460746370     IErMin= 3 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 4.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.765D-02 0.271D+00 0.736D+00
 Coeff:     -0.765D-02 0.271D+00 0.736D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.78D-07 MaxDP=4.82D-05 DE=-6.81D-09 OVMax= 1.05D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  1.00D+00  1.05D+00  7.83D-01
 E= -2901.18460746508     Delta-E=       -0.000000001382 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18460746508     IErMin= 4 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-01 0.622D-01 0.428D+00 0.520D+00
 Coeff:     -0.102D-01 0.622D-01 0.428D+00 0.520D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.17D-08 MaxDP=3.30D-06 DE=-1.38D-09 OVMax= 4.86D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.44D-08    CP:  1.00D+00  1.05D+00  8.15D-01  8.11D-01
 E= -2901.18460746574     Delta-E=       -0.000000000654 Rises=F Damp=F
 DIIS: error= 3.44D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18460746574     IErMin= 5 ErrMin= 3.44D-07
 ErrMax= 3.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 4.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-02 0.674D-02 0.143D+00 0.213D+00 0.641D+00
 Coeff:     -0.409D-02 0.674D-02 0.143D+00 0.213D+00 0.641D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=1.58D-06 DE=-6.54D-10 OVMax= 2.58D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.05D+00  8.20D-01  8.04D-01  1.10D+00
 E= -2901.18460746588     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 3.20D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18460746588     IErMin= 6 ErrMin= 3.20D-07
 ErrMax= 3.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 2.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-03-0.984D-02-0.258D-01-0.163D-01 0.293D+00 0.758D+00
 Coeff:      0.200D-03-0.984D-02-0.258D-01-0.163D-01 0.293D+00 0.758D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=2.29D-06 DE=-1.42D-10 OVMax= 3.10D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.13D-09    CP:  1.00D+00  1.05D+00  8.23D-01  8.25D-01  1.20D+00
                    CP:  9.78D-01
 E= -2901.18460746590     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18460746590     IErMin= 7 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 5.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-03-0.476D-02-0.248D-01-0.242D-01 0.374D-01 0.331D+00
 Coeff-Com:  0.685D+00
 Coeff:      0.461D-03-0.476D-02-0.248D-01-0.242D-01 0.374D-01 0.331D+00
 Coeff:      0.685D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.32D-09 MaxDP=6.31D-07 DE=-1.55D-11 OVMax= 2.52D-06

 Error on total polarization charges =  0.01220
 SCF Done:  E(UBHandHLYP) =  -2901.18460747     A.U. after    7 cycles
            NFock=  7  Conv=0.63D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896785108467D+03 PE=-1.077877447039D+04 EE= 3.017982269821D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Mar  9 13:13:06 2021, MaxMem=   805306368 cpu:      2113.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 Leave Link  701 at Tue Mar  9 13:13:25 2021, MaxMem=   805306368 cpu:        36.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 13:13:25 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 13:18:15 2021, MaxMem=   805306368 cpu:       578.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.73136731D+00-7.63568109D+00 8.55893624D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000689917    0.000076421    0.000396254
      2        6          -0.000186294   -0.000105465   -0.000111709
      3        1           0.000178126   -0.000340271   -0.000519080
      4        1           0.000375724   -0.000243717    0.000203774
      5        1           0.000546534   -0.000082878   -0.000478492
      6        1           0.000136070    0.000024142   -0.000000421
      7        6          -0.001650294   -0.000381676   -0.000618165
      8        6           0.000235742    0.000366373    0.000147594
      9        1          -0.000761195   -0.000004127    0.001264275
     10        1          -0.000077511   -0.000574219    0.000112715
     11        1           0.000297346   -0.001294446   -0.000531811
     12        1           0.000321591   -0.000512767   -0.001758276
     13       29           0.000599580   -0.000397306    0.000819447
     14       17          -0.000301885    0.000519178    0.000478452
     15        8          -0.005466386    0.013914428   -0.007084738
     16        8          -0.003744290   -0.004917800   -0.006343041
     17        1          -0.003000795    0.004613353    0.002165510
     18        1           0.005806542   -0.000078657    0.003543427
     19        1           0.001769704    0.000207180    0.001368786
     20        1           0.003747127   -0.013625175    0.006268198
     21        7           0.000494358    0.000277725   -0.000312494
     22        6           0.000218525    0.000069830   -0.000417583
     23        8          -0.001226656   -0.000143427    0.000139947
     24        8          -0.000767136   -0.000014763    0.000541539
     25        1           0.001727758    0.000608817    0.000441412
     26        1           0.000082154   -0.000065756   -0.000454411
     27        1          -0.000346151   -0.000002078   -0.000183112
     28        1          -0.000711834    0.000247521   -0.000679945
     29        6          -0.000131247   -0.000335225    0.000061231
     30        7           0.000922404    0.000417500    0.000039948
     31        8           0.001207809    0.002319214    0.000549313
     32        8           0.000892521    0.000388214    0.000224493
     33        1          -0.000462295   -0.000706620    0.000262725
     34        1          -0.000258383   -0.000152685   -0.000673649
     35        1          -0.001157181   -0.000070836    0.001137888
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013914428 RMS     0.002607451
 Leave Link  716 at Tue Mar  9 13:18:16 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  27 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   24   23   25   27
 ITU=  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0
 ITU= -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00079   0.00013   0.00080   0.00098   0.00118
     Eigenvalues ---    0.00168   0.00182   0.00233   0.00250   0.00335
     Eigenvalues ---    0.00381   0.00412   0.00415   0.00434   0.00461
     Eigenvalues ---    0.00577   0.00659   0.00803   0.00912   0.00974
     Eigenvalues ---    0.01245   0.01472   0.01621   0.01762   0.01841
     Eigenvalues ---    0.01912   0.02072   0.02354   0.02803   0.02914
     Eigenvalues ---    0.03125   0.03819   0.04176   0.04755   0.04962
     Eigenvalues ---    0.05065   0.05395   0.05524   0.05870   0.06530
     Eigenvalues ---    0.06672   0.07075   0.07265   0.07919   0.08542
     Eigenvalues ---    0.08674   0.08804   0.09736   0.10078   0.11204
     Eigenvalues ---    0.11447   0.12098   0.12715   0.13355   0.13966
     Eigenvalues ---    0.14788   0.15506   0.16125   0.16991   0.17177
     Eigenvalues ---    0.17742   0.18181   0.20222   0.21881   0.22709
     Eigenvalues ---    0.24773   0.26208   0.28586   0.28768   0.31117
     Eigenvalues ---    0.31964   0.34227   0.48630   0.52514   0.53475
     Eigenvalues ---    0.54651   0.72207   0.73474   0.80162   0.81670
     Eigenvalues ---    0.83602   0.86826   0.88397   0.90646   0.93641
     Eigenvalues ---    0.94542   0.96733   0.99114   0.99881   1.05767
     Eigenvalues ---    1.12004   1.14849   1.16365   1.24778   1.30771
     Eigenvalues ---    1.31962   1.62972   1.90389   1.98387
 Eigenvalue     1 is  -7.86D-04 should be greater than     0.000000 Eigenvector:
                          X17       X27       Y5        Z4        X5
   1                    0.30073  -0.24552  -0.23747   0.23327  -0.22693
                          Y17       Z33       X21       X18       Y4
   1                    0.20438  -0.17433  -0.16091   0.15709  -0.15372
 RFO step:  Lambda=-2.16703776D-03 EMin=-7.85807403D-04
 Quartic linear search produced a step of -0.02414.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.310
 TrRot= -0.000607  0.000981  0.004343 -0.813717 -0.000993  0.814222
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.85260   0.00069  -0.00017   0.04244   0.04370  -7.80890
    Y1       -3.26066   0.00008  -0.00013   0.01279   0.00928  -3.25138
    Z1       -0.54537   0.00040   0.00026  -0.03296  -0.03134  -0.57671
    X2       -5.29702  -0.00019  -0.00008   0.02881   0.02915  -5.26787
    Y2       -3.01270  -0.00011  -0.00020   0.00750   0.00614  -3.00656
    Z2        0.73207  -0.00011   0.00007  -0.00841  -0.00543   0.72665
    X3       -9.25019   0.00018  -0.00008   0.03121   0.03131  -9.21888
    Y3       -2.23935  -0.00034  -0.00016   0.00735   0.00388  -2.23547
    Z3        0.54958  -0.00052   0.00040  -0.04167  -0.04161   0.50798
    X4       -8.46293   0.00038  -0.00019   0.04373   0.04599  -8.41693
    Y4       -5.21478  -0.00024  -0.00013   0.01324   0.00938  -5.20539
    Z4       -0.58644   0.00020   0.00025  -0.04850  -0.04589  -0.63233
    X5       -7.83503   0.00055  -0.00031   0.06406   0.06610  -7.76893
    Y5       -2.52123  -0.00008  -0.00008   0.02202   0.01721  -2.50403
    Z5       -2.45448  -0.00048   0.00028  -0.02954  -0.02842  -2.48289
    X6       -5.36810   0.00014  -0.00001   0.01360   0.01316  -5.35494
    Y6       -3.84227   0.00002  -0.00010   0.00154   0.00160  -3.84067
    Z6        2.60701   0.00000   0.00011  -0.01124  -0.00766   2.59935
    X7        6.26615  -0.00165   0.00022  -0.00844  -0.01107   6.25508
    Y7        5.59065  -0.00038   0.00031  -0.03421  -0.03035   5.56030
    Z7       -0.78525  -0.00062   0.00050  -0.04166  -0.03656  -0.82181
    X8        4.51154   0.00024   0.00012  -0.00707  -0.00979   4.50174
    Y8        3.71939   0.00037   0.00010  -0.01041  -0.00668   3.71272
    Z8        0.53024   0.00015   0.00005  -0.00270   0.00209   0.53233
    X9        6.53938  -0.00076   0.00048  -0.04704  -0.04781   6.49157
    Y9        5.11602   0.00000   0.00060  -0.05073  -0.04790   5.06813
    Z9       -2.76449   0.00126   0.00049  -0.04399  -0.03839  -2.80288
   X10        8.08390  -0.00008   0.00011   0.00890   0.00556   8.08946
   Y10        5.56141  -0.00057   0.00025  -0.04550  -0.04013   5.52128
   Z10        0.15439   0.00011   0.00072  -0.07203  -0.06543   0.08895
   X11        5.56964   0.00030   0.00014   0.01158   0.00780   5.57744
   Y11        7.51879  -0.00129   0.00028  -0.02626  -0.02268   7.49610
   Z11       -0.64629  -0.00053   0.00066  -0.04132  -0.03792  -0.68421
   X12        4.21756   0.00032  -0.00014   0.02447   0.01984   4.23739
   Y12        4.35755  -0.00051  -0.00012   0.00541   0.01020   4.36775
   Z12        2.46835  -0.00176   0.00007  -0.00236   0.00179   2.47014
   X13        2.68047   0.00060   0.00015  -0.01192  -0.01175   2.66872
   Y13       -1.58696  -0.00040   0.00016  -0.00353  -0.00085  -1.58781
   Z13        0.25650   0.00082  -0.00029   0.00172   0.00874   0.26524
   X14        4.87868  -0.00030  -0.00011  -0.00194  -0.00087   4.87781
   Y14       -5.10295   0.00052   0.00015   0.00975   0.01416  -5.08879
   Z14        1.10849   0.00048   0.00005   0.03243   0.04383   1.15231
   X15        1.20764  -0.00547  -0.00016  -0.02607  -0.02956   1.17808
   Y15       -0.77777   0.01391   0.00041   0.01563   0.02090  -0.75687
   Z15        4.53464  -0.00708  -0.00023   0.01229   0.01776   4.55241
   X16        3.49456  -0.00374   0.00011  -0.04272  -0.03966   3.45490
   Y16       -1.63464  -0.00492  -0.00009  -0.02347  -0.02372  -1.65835
   Z16       -3.96889  -0.00634  -0.00052  -0.02539  -0.01801  -3.98690
   X17        4.43103  -0.00300  -0.00083  -0.10724  -0.10399   4.32704
   Y17       -3.08017   0.00461  -0.00076  -0.04846  -0.04935  -3.12952
   Z17       -4.54147   0.00217  -0.00015  -0.02222  -0.01282  -4.55429
   X18        2.06857   0.00581   0.00005  -0.03903  -0.03539   2.03317
   Y18       -1.49414  -0.00008   0.00056   0.05161   0.05050  -1.44364
   Z18       -5.08516   0.00354   0.00028  -0.00951  -0.00246  -5.08762
   X19       -0.02151   0.00177  -0.00024  -0.01623  -0.01991  -0.04142
   Y19       -1.75896   0.00021   0.00027   0.00693   0.01209  -1.74687
   Z19        5.41946   0.00137  -0.00013   0.03064   0.03609   5.45555
   X20        0.64883   0.00375  -0.00018  -0.01265  -0.01710   0.63173
   Y20        0.95879  -0.01363   0.00028   0.00843   0.01337   0.97216
   Z20        4.63331   0.00627  -0.00064   0.02407   0.02750   4.66081
   X21       -4.63562   0.00049   0.00009   0.02438   0.02327  -4.61236
   Y21       -0.29839   0.00028  -0.00023   0.00686   0.00607  -0.29232
   Z21        1.09128  -0.00031  -0.00012   0.00406   0.00535   1.09663
   X22       -3.04237   0.00022  -0.00020   0.03402   0.03574  -3.00663
   Y22       -4.25975   0.00007  -0.00038   0.00877   0.00745  -4.25230
   Z22       -0.55886  -0.00042   0.00004   0.00308   0.00848  -0.55038
   X23       -0.96284  -0.00123  -0.00011   0.03471   0.03594  -0.92690
   Y23       -3.35755  -0.00014  -0.00055   0.00705   0.00675  -3.35080
   Z23       -0.39366   0.00014   0.00002   0.01637   0.02252  -0.37114
   X24       -3.40018  -0.00077  -0.00043   0.04231   0.04568  -3.35449
   Y24       -6.37033  -0.00001  -0.00040   0.01060   0.00822  -6.36212
   Z24       -1.76482   0.00054   0.00009  -0.00021   0.00653  -1.75829
   X25       -5.13261   0.00173  -0.00048   0.03926   0.04292  -5.08970
   Y25       -6.89630   0.00061  -0.00019   0.01326   0.01014  -6.88616
   Z25       -1.84011   0.00044   0.00002  -0.02923  -0.02336  -1.86347
   X26       -5.60435   0.00008   0.00020   0.02315   0.02076  -5.58359
   Y26        0.46612  -0.00007  -0.00008  -0.00364  -0.00371   0.46242
   Z26        2.55860  -0.00045  -0.00014   0.00925   0.00932   2.56791
   X27       -5.02567  -0.00035   0.00010   0.01933   0.01875  -5.00691
   Y27        0.74657   0.00000  -0.00030   0.01522   0.01304   0.75961
   Z27       -0.47038  -0.00018  -0.00017   0.01034   0.01055  -0.45983
   X28       -2.75461  -0.00071   0.00011   0.02326   0.02183  -2.73278
   Y28       -0.09091   0.00025  -0.00036   0.01113   0.01141  -0.07951
   Z28        1.42935  -0.00068  -0.00018   0.00276   0.00511   1.43446
   X29        1.85420  -0.00013   0.00026  -0.01923  -0.02102   1.83318
   Y29        3.56204  -0.00034   0.00013   0.00461   0.00628   3.56832
   Z29       -0.54451   0.00006  -0.00027   0.02516   0.02790  -0.51661
   X30        5.50941   0.00092   0.00014  -0.02258  -0.02403   5.48537
   Y30        1.12714   0.00042   0.00010  -0.01791  -0.01361   1.11353
   Z30        0.62963   0.00004  -0.00010  -0.00309   0.00409   0.63372
   X31        0.69734   0.00121   0.00024  -0.01454  -0.01533   0.68201
   Y31        1.56482   0.00232   0.00013   0.00623   0.00730   1.57212
   Z31       -0.54387   0.00055  -0.00042   0.00491   0.00817  -0.53570
   X32        0.71192   0.00089   0.00041  -0.03021  -0.03235   0.67957
   Y32        5.56418   0.00039   0.00015   0.01411   0.01464   5.57882
   Z32       -1.35772   0.00022  -0.00040   0.06262   0.06301  -1.29471
   X33        1.74497  -0.00046   0.00047  -0.03530  -0.03815   1.70682
   Y33        7.05166  -0.00071   0.00011   0.01564   0.01669   7.06835
   Z33       -1.32949   0.00026  -0.00035   0.07565   0.07570  -1.25378
   X34        6.54656  -0.00026   0.00017  -0.02365  -0.02603   6.52053
   Y34        0.88065  -0.00015   0.00006  -0.02379  -0.01787   0.86278
   Z34        2.20913  -0.00067  -0.00012  -0.00395   0.00410   2.21323
   X35        6.68573  -0.00116   0.00014  -0.02339  -0.02368   6.66204
   Y35        0.82238  -0.00007   0.00019  -0.02381  -0.01988   0.80249
   Z35       -0.84611   0.00114  -0.00012  -0.00152   0.00666  -0.83944
         Item               Value     Threshold  Converged?
 Maximum Force            0.013914     0.000450     NO 
 RMS     Force            0.002607     0.000300     NO 
 Maximum Displacement     0.103986     0.001800     NO 
 RMS     Displacement     0.028920     0.001200     NO 
 Predicted change in Energy=-6.992968D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 13:18:16 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.132292   -1.720558   -0.305182
      2          6           0       -2.787635   -1.591000    0.384526
      3          1           0       -4.878419   -1.182959    0.268810
      4          1           0       -4.454049   -2.754575   -0.334613
      5          1           0       -4.111142   -1.325073   -1.313890
      6          1           0       -2.833712   -2.032394    1.375517
      7          6           0        3.310047    2.942383   -0.434884
      8          6           0        2.382220    1.964685    0.281695
      9          1           0        3.435189    2.681937   -1.483221
     10          1           0        4.280760    2.921734    0.047072
     11          1           0        2.951454    3.966767   -0.362070
     12          1           0        2.242332    2.311313    1.307144
     13         29           0        1.412227   -0.840232    0.140358
     14         17           0        2.581226   -2.692870    0.609777
     15          8           0        0.623415   -0.400519    2.409030
     16          8           0        1.828254   -0.877563   -2.109777
     17          1           0        2.289773   -1.656070   -2.410027
     18          1           0        1.075909   -0.763939   -2.692251
     19          1           0       -0.021921   -0.924404    2.886952
     20          1           0        0.334296    0.514445    2.466394
     21          7           0       -2.440756   -0.154687    0.580314
     22          6           0       -1.591042   -2.250222   -0.291246
     23          8           0       -0.490496   -1.773169   -0.196398
     24          8           0       -1.775121   -3.366687   -0.930445
     25          1           0       -2.693351   -3.644000   -0.986106
     26          1           0       -2.954710    0.244701    1.358882
     27          1           0       -2.649545    0.401966   -0.243334
     28          1           0       -1.446127   -0.042073    0.759083
     29          6           0        0.970076    1.888272   -0.273377
     30          7           0        2.902735    0.589254    0.335350
     31          8           0        0.360905    0.831931   -0.283482
     32          8           0        0.359615    2.952185   -0.685131
     33          1           0        0.903211    3.740410   -0.663473
     34          1           0        3.450514    0.456562    1.171190
     35          1           0        3.525402    0.424661   -0.444215
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516768   0.000000
     3  H    1.084059   2.133370   0.000000
     4  H    1.083321   2.155923   1.736141   0.000000
     5  H    1.083672   2.169563   1.764609   1.766364   0.000000
     6  H    2.146696   1.085824   2.475312   2.464058   3.060235
     7  C    8.783407   7.642298   9.195901   9.630501   8.605688
     8  C    7.507616   6.275418   7.913578   8.329815   7.451990
     9  H    8.833828   7.776247   9.333977   9.649614   8.545872
    10  H    9.615321   8.392905  10.039335  10.424157   9.503242
    11  H    9.084512   8.023922   9.392795  10.000933   8.876362
    12  H    7.713067   6.432716   7.999573   8.555706   7.775587
    13  Cu   5.631622   4.273419   6.301285   6.188982   5.732147
    14  Cl   6.844988   5.485391   7.618556   7.098646   7.096418
    15  O    5.632601   4.141391   5.955076   6.232960   6.093518
    16  O    6.284529   5.294994   7.122528   6.792769   6.009170
    17  H    6.758509   5.796018   7.667006   7.140952   6.502522
    18  H    5.808492   5.007750   6.663144   6.332577   5.396319
    19  H    5.264858   3.788887   5.523323   5.776830   5.876167
    20  H    5.712029   4.302735   5.906180   6.438973   6.118520
    21  N    2.469281   1.490521   2.663941   3.413189   2.783523
    22  C    2.595899   1.524164   3.501366   2.907415   2.872735
    23  O    3.643800   2.376448   4.451813   4.085586   3.815581
    24  O    2.942269   2.430513   3.979615   2.811824   3.126053
    25  H    2.496765   2.470289   3.522223   2.077397   2.737698
    26  H    2.831616   2.084966   2.631944   3.756541   3.308358
    27  H    2.589879   2.094085   2.782474   3.637075   2.503002
    28  H    3.341475   2.083053   3.650016   4.195406   3.611871
    29  C    6.249706   5.163193   6.628071   7.140091   6.101396
    30  N    7.432168   6.093951   7.980697   8.108780   7.455140
    31  O    5.167638   4.028664   5.640507   6.004117   5.070859
    32  O    6.492774   5.629376   6.741396   7.474043   6.219159
    33  H    7.436856   6.568453   7.650880   8.425747   7.157227
    34  H    8.026112   6.612553   8.536595   8.663773   8.156500
    35  H    7.953714   6.678633   8.585864   8.590180   7.882558
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.109977   0.000000
     8  C    6.661759   1.526513   0.000000
     9  H    8.348439   1.087429   2.176723   0.000000
    10  H    8.770625   1.083971   2.139029   1.764735   0.000000
    11  H    8.513360   1.087775   2.178714   1.772503   1.739698
    12  H    6.681219   2.138440   1.091451   3.057190   2.472971
    13  Cu   4.579832   4.270924   2.971266   4.374250   4.731762
    14  Cl   5.508551   5.777419   4.673335   5.830820   5.893118
    15  O    3.960163   5.145953   3.634988   5.705894   5.476530
    16  O    5.934209   4.426394   3.755581   3.955358   5.010134
    17  H    6.381384   5.107632   4.512624   4.581403   5.563960
    18  H    5.782806   4.880972   4.242191   4.347645   5.599923
    19  H    3.379090   6.090045   4.573193   6.637449   6.432011
    20  H    4.208643   4.813251   3.327176   5.469280   5.217541
    21  N    2.076667   6.610158   5.276552   6.843343   7.411308
    22  C    2.090401   7.141740   5.820697   7.142129   7.832091
    23  O    2.833509   6.061141   4.738420   6.075763   6.698229
    24  O    2.866777   8.118428   6.868500   8.002421   8.784843
    25  H    2.862558   8.928889   7.669816   8.821769   9.634031
    26  H    2.280369   7.052819   5.709772   7.405976   7.825559
    27  H    2.929284   6.481291   5.294941   6.615103   7.379885
    28  H    2.503350   5.740533   4.348703   6.022907   6.487553
    29  C    5.706073   2.571516   1.519241   2.858393   3.483010
    30  N    6.392324   2.509258   1.471606   2.823124   2.724430
    31  O    4.600240   3.629651   2.385010   3.783269   4.454415
    32  O    6.268144   2.961042   2.449661   3.188909   3.989039
    33  H    7.172680   2.545969   2.496799   2.864134   3.547244
    34  H    6.762259   2.962856   2.051071   3.463876   2.833730
    35  H    7.055981   2.526933   2.050728   2.486558   2.654675
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.455536   0.000000
    13  Cu   5.072366   3.461604   0.000000
    14  Cl   6.740351   5.063894   2.240353   0.000000
    15  O    5.672032   3.345008   2.441811   3.510727   0.000000
    16  O    5.271014   4.692094   2.288576   3.355336   4.700938
    17  H    6.020651   5.436887   2.817826   3.206107   5.251330
    18  H    5.597052   5.178115   2.853525   4.109762   5.134188
    19  H    6.581843   4.253528   3.099620   3.884504   0.958813
    20  H    5.173804   2.865867   2.899573   4.333888   0.961270
    21  N    6.852036   5.342354   3.938147   5.627036   3.576839
    22  C    7.700016   6.169053   3.345741   4.291340   3.951799
    23  O    6.694874   5.139259   2.145724   3.306243   3.148527
    24  O    8.743175   7.306601   4.205803   4.669483   5.069834
    25  H    9.496158   8.067572   5.097628   5.592196   5.748744
    26  H    7.190148   5.593103   4.661761   6.311661   3.784454
    27  H    6.640263   5.475404   4.264771   6.137326   4.288506
    28  H    6.055287   4.409482   3.031512   4.823752   2.670920
    29  C    2.872955   2.072594   2.794889   4.935851   3.543168
    30  N    3.449111   2.084707   2.074383   3.309232   3.236526
    31  O    4.067471   2.873749   2.020160   4.260512   2.972787
    32  O    2.802031   2.815049   4.021424   6.203144   4.569906
    33  H    2.082637   2.778289   4.678410   6.769342   5.163899
    34  H    3.862835   2.217722   2.626577   3.315082   3.203018
    35  H    3.589246   2.876280   2.531242   3.423648   4.152524
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.953531   0.000000
    18  H    0.958232   1.532649   0.000000
    19  H    5.328475   5.825569   5.688452   0.000000
    20  H    5.011081   5.684584   5.366178   1.540794   0.000000
    21  N    5.097409   5.794323   4.842292   3.429841   3.421395
    22  C    4.108872   4.461275   3.884133   3.784294   4.353721
    23  O    3.136834   3.555806   3.114715   3.232184   3.606095
    24  O    4.535512   4.651745   4.243422   4.859113   5.572373
    25  H    5.418553   5.550760   5.041131   5.434457   6.195084
    26  H    6.013968   6.732176   5.803009   3.507571   3.480934
    27  H    5.017120   5.772948   4.608203   4.296785   4.032193
    28  H    4.432829   5.158022   4.335143   2.708265   2.528740
    29  C    3.429093   4.343872   3.591152   4.345444   3.130169
    30  N    3.047081   3.599207   3.786131   4.165987   3.338237
    31  O    2.900145   3.799062   2.976609   3.644574   2.768270
    32  O    4.342060   5.285526   4.283828   5.285195   3.984385
    33  H    4.926781   5.839092   4.943169   5.934802   4.530627
    34  H    3.895685   4.316903   4.696227   4.112020   3.375162
    35  H    2.711125   3.117794   3.530786   5.049767   4.320053
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.423406   0.000000
    23  O    2.650713   1.203236   0.000000
    24  O    3.611427   1.299597   2.174485   0.000000
    25  H    3.833116   1.908018   2.996034   0.960805   0.000000
    26  H    1.014805   3.287424   3.544439   4.435602   4.548546
    27  H    1.015801   2.856016   3.065112   3.929311   4.113815
    28  H    1.016822   2.449513   2.196103   3.743768   4.192270
    29  C    4.066477   4.866906   3.942758   5.965101   6.673433
    30  N    5.400588   5.352502   4.168671   6.255721   7.140229
    31  O    3.093357   3.648263   2.742082   4.754951   5.464075
    32  O    4.369906   5.570031   4.826025   6.674235   7.274671
    33  H    5.282130   6.499809   5.706149   7.599708   8.220028
    34  H    5.952295   5.906157   4.730070   6.807449   7.695168
    35  H    6.081146   5.775500   4.584682   6.535004   7.451211
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.638583   0.000000
    28  H    1.648581   1.627951   0.000000
    29  C    4.557361   3.913012   3.260405   0.000000
    30  N    5.956173   5.585496   4.414830   2.406900   0.000000
    31  O    3.746398   3.041264   2.261899   1.219445   2.627308
    32  O    4.742700   3.969111   3.783125   1.293876   3.618326
    33  H    5.585110   4.893240   4.674423   1.893954   3.863357
    34  H    6.411475   6.262155   4.939187   3.207669   1.008117
    35  H    6.728699   6.178256   5.136328   2.949751   1.011200
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.157962   0.000000
    33  H    2.982907   0.957739   0.000000
    34  H    3.435500   4.384943   4.542951   0.000000
    35  H    3.194644   4.058156   4.232984   1.617455   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.76D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.542046   -1.580917   -0.230084
      2          6           0        3.354916   -0.895781    0.419453
      3          1           0        4.859273   -2.408248    0.394476
      4          1           0        5.387405   -0.907020   -0.299481
      5          1           0        4.303585   -1.956415   -1.218256
      6          1           0        3.639736   -0.497286    1.388521
      7          6           0       -4.235194   -1.288468   -0.381007
      8          6           0       -2.919391   -0.955260    0.317474
      9          1           0       -4.192721   -1.065610   -1.444507
     10          1           0       -5.028280   -0.700362    0.066361
     11          1           0       -4.511360   -2.331885   -0.245849
     12          1           0       -2.997868   -1.259016    1.362864
     13         29           0       -0.545674    0.814822    0.071107
     14         17           0       -0.477781    3.028482    0.409164
     15          8           0       -0.138968    0.145669    2.383956
     16          8           0       -0.868650    0.943951   -2.190881
     17          1           0       -0.815298    1.827901   -2.544445
     18          1           0       -0.308524    0.394928   -2.741374
     19          1           0        0.688842    0.247039    2.857007
     20          1           0       -0.411464   -0.769339    2.495968
     21          7           0        2.263521   -1.878527    0.673853
     22          6           0        2.732488    0.277747   -0.327871
     23          8           0        1.553417    0.503573   -0.246816
     24          8           0        3.510138    1.060404   -1.014647
     25          1           0        4.426318    0.773528   -1.052904
     26          1           0        2.465611   -2.449621    1.488003
     27          1           0        2.125341   -2.504774   -0.113911
     28          1           0        1.376155   -1.405382    0.824323
     29          6           0       -1.706131   -1.714033   -0.192777
     30          7           0       -2.580996    0.476562    0.285835
     31          8           0       -0.610099   -1.181081   -0.234295
     32          8           0       -1.795497   -2.959749   -0.530892
     33          1           0       -2.687135   -3.306845   -0.488820
     34          1           0       -2.961024    0.942186    1.095200
     35          1           0       -3.004584    0.914092   -0.521423
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4934932      0.2819731      0.2188331
 Leave Link  202 at Tue Mar  9 13:18:17 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1965.5648716486 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2661
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.92D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       7.03%
 GePol: Cavity surface area                          =    350.597 Ang**2
 GePol: Cavity volume                                =    366.852 Ang**3
 Leave Link  301 at Tue Mar  9 13:18:17 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.16D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 13:18:21 2021, MaxMem=   805306368 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 13:18:21 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000203    0.000532    0.000911 Ang=  -0.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77231712754    
 Leave Link  401 at Tue Mar  9 13:18:46 2021, MaxMem=   805306368 cpu:        48.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21242763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2646.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.68D-15 for   2352   2262.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2646.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.94D-10 for   2438   2061.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.00D-15 for     23.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.78D-15 for   1981    982.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    593.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.88D-16 for   2661   1453.
 E= -2901.18386490321    
 DIIS: error= 9.19D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18386490321     IErMin= 1 ErrMin= 9.19D-04
 ErrMax= 9.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-03 BMatP= 3.79D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.19D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.427 Goal=   None    Shift=    0.000
 Gap=     0.426 Goal=   None    Shift=    0.000
 RMSDP=3.05D-04 MaxDP=4.30D-02              OVMax= 6.28D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.02D-04    CP:  1.00D+00
 E= -2901.18506333634     Delta-E=       -0.001198433135 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18506333634     IErMin= 2 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 3.79D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com: -0.796D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.795D-01 0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.92D-05 MaxDP=6.00D-03 DE=-1.20D-03 OVMax= 1.98D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.06D-05    CP:  1.00D+00  1.08D+00
 E= -2901.18509976399     Delta-E=       -0.000036427653 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18509976399     IErMin= 2 ErrMin= 1.28D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.48D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.677D-01 0.548D+00 0.520D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.676D-01 0.547D+00 0.521D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=2.01D-03 DE=-3.64D-05 OVMax= 9.97D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.00D+00  1.09D+00  8.28D-01
 E= -2901.18512081679     Delta-E=       -0.000021052796 Rises=F Damp=F
 DIIS: error= 9.26D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18512081679     IErMin= 4 ErrMin= 9.26D-05
 ErrMax= 9.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-06 BMatP= 1.22D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.868D-02 0.190D-01 0.143D+00 0.846D+00
 Coeff:     -0.868D-02 0.190D-01 0.143D+00 0.846D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.17D-06 MaxDP=3.54D-04 DE=-2.11D-05 OVMax= 8.06D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.72D-06    CP:  1.00D+00  1.09D+00  8.79D-01  1.04D+00
 E= -2901.18512321224     Delta-E=       -0.000002395452 Rises=F Damp=F
 DIIS: error= 8.55D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18512321224     IErMin= 5 ErrMin= 8.55D-05
 ErrMax= 8.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 5.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-02-0.426D-01 0.230D-01 0.425D+00 0.593D+00
 Coeff:      0.195D-02-0.426D-01 0.230D-01 0.425D+00 0.593D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=2.93D-04 DE=-2.40D-06 OVMax= 5.06D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.61D-06    CP:  1.00D+00  1.09D+00  9.05D-01  1.11D+00  1.08D+00
 E= -2901.18512445845     Delta-E=       -0.000001246211 Rises=F Damp=F
 DIIS: error= 8.35D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18512445845     IErMin= 6 ErrMin= 8.35D-05
 ErrMax= 8.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-07 BMatP= 2.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-02-0.146D-01-0.238D-01-0.710D-01 0.150D+00 0.957D+00
 Coeff:      0.214D-02-0.146D-01-0.238D-01-0.710D-01 0.150D+00 0.957D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=2.79D-04 DE=-1.25D-06 OVMax= 7.77D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.00D+00  1.09D+00  9.15D-01  1.16D+00  1.37D+00
                    CP:  1.79D+00
 E= -2901.18512602516     Delta-E=       -0.000001566709 Rises=F Damp=F
 DIIS: error= 7.77D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18512602516     IErMin= 7 ErrMin= 7.77D-05
 ErrMax= 7.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-07 BMatP= 9.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.561D-03 0.198D-01-0.179D-01-0.237D+00-0.249D+00 0.296D+00
 Coeff-Com:  0.119D+01
 Coeff:     -0.561D-03 0.198D-01-0.179D-01-0.237D+00-0.249D+00 0.296D+00
 Coeff:      0.119D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=4.20D-04 DE=-1.57D-06 OVMax= 1.18D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.00D+00  1.10D+00  9.19D-01  1.21D+00  1.81D+00
                    CP:  2.77D+00  2.31D+00
 E= -2901.18512816350     Delta-E=       -0.000002138338 Rises=F Damp=F
 DIIS: error= 7.09D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18512816350     IErMin= 8 ErrMin= 7.09D-05
 ErrMax= 7.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-07 BMatP= 7.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-02 0.593D-01 0.329D-01-0.110D+00-0.597D+00-0.184D+01
 Coeff-Com:  0.140D+01 0.206D+01
 Coeff:     -0.566D-02 0.593D-01 0.329D-01-0.110D+00-0.597D+00-0.184D+01
 Coeff:      0.140D+01 0.206D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.49D-06 MaxDP=1.37D-03 DE=-2.14D-06 OVMax= 3.80D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.83D-06    CP:  1.00D+00  1.10D+00  9.23D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18513359165     Delta-E=       -0.000005428155 Rises=F Damp=F
 DIIS: error= 4.55D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18513359165     IErMin= 9 ErrMin= 4.55D-05
 ErrMax= 4.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-07 BMatP= 6.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-02 0.243D-02 0.244D-01 0.179D+00 0.369D-01-0.906D+00
 Coeff-Com: -0.571D+00 0.540D+00 0.170D+01
 Coeff:     -0.150D-02 0.243D-02 0.244D-01 0.179D+00 0.369D-01-0.906D+00
 Coeff:     -0.571D+00 0.540D+00 0.170D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.61D-03 DE=-5.43D-06 OVMax= 4.48D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.64D-06    CP:  1.00D+00  1.10D+00  9.27D-01  1.53D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00
 E= -2901.18513701533     Delta-E=       -0.000003423675 Rises=F Damp=F
 DIIS: error= 1.64D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18513701533     IErMin=10 ErrMin= 1.64D-05
 ErrMax= 1.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 2.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-02-0.245D-01-0.232D-02 0.139D+00 0.272D+00 0.295D+00
 Coeff-Com: -0.851D+00-0.616D+00 0.864D+00 0.923D+00
 Coeff:      0.162D-02-0.245D-01-0.232D-02 0.139D+00 0.272D+00 0.295D+00
 Coeff:     -0.851D+00-0.616D+00 0.864D+00 0.923D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.23D-06 MaxDP=7.56D-04 DE=-3.42D-06 OVMax= 2.08D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.71D-07    CP:  1.00D+00  1.10D+00  9.25D-01  1.61D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00  1.48D+00
 E= -2901.18513752649     Delta-E=       -0.000000511165 Rises=F Damp=F
 DIIS: error= 4.71D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18513752649     IErMin=11 ErrMin= 4.71D-06
 ErrMax= 4.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 8.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D-03-0.766D-02-0.293D-02 0.244D-01 0.747D-01 0.176D+00
 Coeff-Com: -0.190D+00-0.225D+00 0.625D-01 0.271D+00 0.817D+00
 Coeff:      0.641D-03-0.766D-02-0.293D-02 0.244D-01 0.747D-01 0.176D+00
 Coeff:     -0.190D+00-0.225D+00 0.625D-01 0.271D+00 0.817D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.90D-07 MaxDP=8.99D-05 DE=-5.11D-07 OVMax= 2.42D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.33D-07    CP:  1.00D+00  1.10D+00  9.26D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.13D+00
 E= -2901.18513754451     Delta-E=       -0.000000018018 Rises=F Damp=F
 DIIS: error= 4.50D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18513754451     IErMin=12 ErrMin= 4.50D-06
 ErrMax= 4.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-03 0.347D-02-0.507D-03-0.265D-01-0.459D-01-0.106D-01
 Coeff-Com:  0.143D+00 0.895D-01-0.213D+00-0.139D+00 0.405D+00 0.794D+00
 Coeff:     -0.173D-03 0.347D-02-0.507D-03-0.265D-01-0.459D-01-0.106D-01
 Coeff:      0.143D+00 0.895D-01-0.213D+00-0.139D+00 0.405D+00 0.794D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.11D-07 MaxDP=3.49D-05 DE=-1.80D-08 OVMax= 9.58D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  1.00D+00  1.10D+00  9.26D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.27D+00  1.41D+00
 E= -2901.18513755140     Delta-E=       -0.000000006892 Rises=F Damp=F
 DIIS: error= 4.28D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18513755140     IErMin=13 ErrMin= 4.28D-06
 ErrMax= 4.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 5.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-04 0.127D-02 0.211D-03-0.521D-02-0.138D-01-0.203D-01
 Coeff-Com:  0.286D-01 0.403D-01-0.262D-01-0.496D-01-0.516D-01 0.130D+00
 Coeff-Com:  0.967D+00
 Coeff:     -0.946D-04 0.127D-02 0.211D-03-0.521D-02-0.138D-01-0.203D-01
 Coeff:      0.286D-01 0.403D-01-0.262D-01-0.496D-01-0.516D-01 0.130D+00
 Coeff:      0.967D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.45D-05 DE=-6.89D-09 OVMax= 3.64D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.17D-08    CP:  1.00D+00  1.10D+00  9.26D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.30D+00  1.55D+00  1.39D+00
 E= -2901.18513755561     Delta-E=       -0.000000004207 Rises=F Damp=F
 DIIS: error= 3.93D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18513755561     IErMin=14 ErrMin= 3.93D-06
 ErrMax= 3.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 2.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D-04-0.163D-02 0.117D-03 0.114D-01 0.231D-01 0.608D-02
 Coeff-Com: -0.612D-01-0.485D-01 0.991D-01 0.665D-01-0.196D+00-0.427D+00
 Coeff-Com: -0.122D+00 0.165D+01
 Coeff:      0.850D-04-0.163D-02 0.117D-03 0.114D-01 0.231D-01 0.608D-02
 Coeff:     -0.612D-01-0.485D-01 0.991D-01 0.665D-01-0.196D+00-0.427D+00
 Coeff:     -0.122D+00 0.165D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.66D-05 DE=-4.21D-09 OVMax= 8.00D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.69D-08    CP:  1.00D+00  1.10D+00  9.26D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.36D+00  1.66D+00  2.10D+00  2.68D+00
 E= -2901.18513756224     Delta-E=       -0.000000006631 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18513756224     IErMin=15 ErrMin= 3.32D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03-0.210D-02-0.100D-03 0.103D-01 0.250D-01 0.225D-01
 Coeff-Com: -0.530D-01-0.637D-01 0.681D-01 0.854D-01-0.567D-01-0.407D+00
 Coeff-Com: -0.153D+01 0.926D+00 0.198D+01
 Coeff:      0.144D-03-0.210D-02-0.100D-03 0.103D-01 0.250D-01 0.225D-01
 Coeff:     -0.530D-01-0.637D-01 0.681D-01 0.854D-01-0.567D-01-0.407D+00
 Coeff:     -0.153D+01 0.926D+00 0.198D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=6.18D-05 DE=-6.63D-09 OVMax= 1.84D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  1.00D+00  1.10D+00  9.26D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.46D+00  1.90D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18513757270     Delta-E=       -0.000000010456 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18513757270     IErMin=16 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-10 BMatP= 1.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.482D-04 0.825D-03 0.438D-04-0.498D-02-0.136D-01-0.209D-02
 Coeff-Com:  0.223D-01 0.325D-01-0.478D-01-0.303D-01 0.888D-01 0.222D+00
 Coeff-Com: -0.191D-01-0.100D+01 0.188D+00 0.157D+01
 Coeff:     -0.482D-04 0.825D-03 0.438D-04-0.498D-02-0.136D-01-0.209D-02
 Coeff:      0.223D-01 0.325D-01-0.478D-01-0.303D-01 0.888D-01 0.222D+00
 Coeff:     -0.191D-01-0.100D+01 0.188D+00 0.157D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=4.98D-05 DE=-1.05D-08 OVMax= 1.51D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.00D+00  1.10D+00  9.26D-01  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.51D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00
 E= -2901.18513757652     Delta-E=       -0.000000003824 Rises=F Damp=F
 DIIS: error= 5.93D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18513757652     IErMin=17 ErrMin= 5.93D-07
 ErrMax= 5.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-04 0.335D-03 0.648D-06-0.150D-02-0.473D-02-0.316D-02
 Coeff-Com:  0.740D-02 0.116D-01-0.126D-01-0.154D-01 0.308D-01 0.123D+00
 Coeff-Com:  0.342D+00-0.415D+00-0.429D+00 0.341D+00 0.102D+01
 Coeff:     -0.229D-04 0.335D-03 0.648D-06-0.150D-02-0.473D-02-0.316D-02
 Coeff:      0.740D-02 0.116D-01-0.126D-01-0.154D-01 0.308D-01 0.123D+00
 Coeff:      0.342D+00-0.415D+00-0.429D+00 0.341D+00 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.04D-08 MaxDP=1.43D-05 DE=-3.82D-09 OVMax= 4.36D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  1.00D+00  1.10D+00  9.26D-01  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.51D+00  2.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00  1.31D+00
 E= -2901.18513757676     Delta-E=       -0.000000000237 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18513757676     IErMin=18 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-11 BMatP= 1.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04-0.192D-03-0.218D-04 0.102D-02 0.364D-02-0.447D-03
 Coeff-Com: -0.230D-02-0.977D-02 0.108D-01 0.598D-02-0.181D-01-0.461D-01
 Coeff-Com:  0.295D-01 0.244D+00-0.877D-01-0.419D+00 0.820D-01 0.121D+01
 Coeff:      0.117D-04-0.192D-03-0.218D-04 0.102D-02 0.364D-02-0.447D-03
 Coeff:     -0.230D-02-0.977D-02 0.108D-01 0.598D-02-0.181D-01-0.461D-01
 Coeff:      0.295D-01 0.244D+00-0.877D-01-0.419D+00 0.820D-01 0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.63D-08 MaxDP=4.86D-06 DE=-2.37D-10 OVMax= 1.54D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  1.10D+00  9.26D-01  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.52D+00  2.08D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.43D+00  1.72D+00
 E= -2901.18513757693     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 1.88D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18513757693     IErMin=19 ErrMin= 1.88D-07
 ErrMax= 1.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 3.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.650D-05-0.102D-03-0.826D-06 0.515D-03 0.158D-02 0.714D-03
 Coeff-Com: -0.277D-02-0.340D-02 0.503D-02 0.502D-02-0.166D-01-0.470D-01
 Coeff-Com: -0.898D-01 0.188D+00 0.105D+00-0.213D+00-0.308D+00 0.293D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.650D-05-0.102D-03-0.826D-06 0.515D-03 0.158D-02 0.714D-03
 Coeff:     -0.277D-02-0.340D-02 0.503D-02 0.502D-02-0.166D-01-0.470D-01
 Coeff:     -0.898D-01 0.188D+00 0.105D+00-0.213D+00-0.308D+00 0.293D+00
 Coeff:      0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.93D-08 MaxDP=1.96D-06 DE=-1.66D-10 OVMax= 6.60D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.38D-09    CP:  1.00D+00  1.10D+00  9.26D-01  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.52D+00  2.09D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00  1.47D+00  2.10D+00  1.63D+00
 E= -2901.18513757690     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18513757693     IErMin=20 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-12 BMatP= 1.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-05 0.193D-04 0.719D-05-0.664D-04-0.511D-03 0.475D-03
 Coeff-Com: -0.104D-02 0.195D-02-0.840D-03 0.317D-03-0.235D-02-0.639D-02
 Coeff-Com: -0.382D-01 0.714D-02 0.581D-01 0.323D-01-0.133D+00-0.221D+00
 Coeff-Com:  0.398D+00 0.905D+00
 Coeff:     -0.136D-05 0.193D-04 0.719D-05-0.664D-04-0.511D-03 0.475D-03
 Coeff:     -0.104D-02 0.195D-02-0.840D-03 0.317D-03-0.235D-02-0.639D-02
 Coeff:     -0.382D-01 0.714D-02 0.581D-01 0.323D-01-0.133D+00-0.221D+00
 Coeff:      0.398D+00 0.905D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.12D-09 MaxDP=1.33D-06 DE= 2.55D-11 OVMax= 2.55D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18513757691     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.18513757693     IErMin=20 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 5.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-04-0.864D-05-0.146D-03-0.334D-03 0.700D-04 0.666D-03
 Coeff-Com:  0.619D-03-0.149D-02-0.140D-02 0.624D-02 0.143D-01 0.260D-01
 Coeff-Com: -0.604D-01-0.323D-01 0.744D-01 0.929D-01-0.112D+00-0.347D+00
 Coeff-Com:  0.615D-01 0.128D+01
 Coeff:      0.157D-04-0.864D-05-0.146D-03-0.334D-03 0.700D-04 0.666D-03
 Coeff:      0.619D-03-0.149D-02-0.140D-02 0.624D-02 0.143D-01 0.260D-01
 Coeff:     -0.604D-01-0.323D-01 0.744D-01 0.929D-01-0.112D+00-0.347D+00
 Coeff:      0.615D-01 0.128D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.57D-09 MaxDP=5.94D-07 DE=-9.09D-12 OVMax= 1.76D-06

 Error on total polarization charges =  0.01221
 SCF Done:  E(UBHandHLYP) =  -2901.18513758     A.U. after   21 cycles
            NFock= 21  Conv=0.66D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896811103797D+03 PE=-1.078422729934D+04 EE= 3.020666186322D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 14:11:34 2021, MaxMem=   805306368 cpu:      6329.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Tue Mar  9 14:11:52 2021, MaxMem=   805306368 cpu:        36.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 14:11:53 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 14:16:45 2021, MaxMem=   805306368 cpu:       583.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.74327058D+00-7.65696413D+00 8.42472905D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000296630    0.000248876    0.000325504
      2        6          -0.000205768   -0.000026865   -0.000065337
      3        1           0.000219822   -0.000402876   -0.000695259
      4        1           0.000247496   -0.000363237    0.000188240
      5        1           0.000392342   -0.000117531   -0.000361038
      6        1           0.000163840    0.000059023   -0.000154487
      7        6          -0.001419510   -0.000275362   -0.000541183
      8        6           0.000594310    0.001013262    0.000209354
      9        1          -0.000799990    0.000203641    0.001682616
     10        1          -0.000793867   -0.000670540   -0.000091657
     11        1           0.000255474   -0.001672961   -0.000648528
     12        1           0.000392516   -0.000765763   -0.002180329
     13       29           0.000416656   -0.000101592    0.000584341
     14       17          -0.000068688    0.000227688    0.000326920
     15        8          -0.006188800    0.006295254   -0.005409507
     16        8          -0.004694811    0.001517755   -0.000811577
     17        1           0.000024436   -0.000971368   -0.000822864
     18        1           0.003993411   -0.000872365    0.001424175
     19        1           0.004320302    0.003025613   -0.000734008
     20        1           0.001637676   -0.008632521    0.006752085
     21        7           0.000001197    0.000440766   -0.000371152
     22        6           0.000731756    0.000047145   -0.000319811
     23        8          -0.002138372   -0.000647920    0.000146689
     24        8          -0.002323985   -0.000627739    0.000029634
     25        1           0.003506730    0.001302660    0.000931507
     26        1           0.000258126   -0.000078765   -0.000575595
     27        1          -0.000285273   -0.000247951   -0.000036110
     28        1          -0.000131746    0.000214556   -0.000404013
     29        6           0.001034507    0.000972218   -0.000147141
     30        7           0.000799666    0.000825109    0.000040956
     31        8          -0.000058297    0.000262692    0.000748998
     32        8           0.000833258    0.000212867    0.000317054
     33        1           0.000061409   -0.000106124    0.000298543
     34        1          -0.000141120   -0.000216207   -0.000385200
     35        1          -0.000931329   -0.000071440    0.000748181
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008632521 RMS     0.001844331
 Leave Link  716 at Tue Mar  9 14:16:45 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  28 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   24   23   26   25   27
                                                         28
 DE= -5.30D-04 DEPred=-6.99D-04 R= 7.58D-01
 TightC=F SS=  1.41D+00  RLast= 2.96D-01 DXNew= 5.0454D-01 8.8901D-01
 Trust test= 7.58D-01 RLast= 2.96D-01 DXMaxT set to 5.05D-01
 ITU=  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1
 ITU=  0 -1  1  0  0  1  0  0
 Linear search step of   0.593 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.80890   0.00030   0.08739   0.00000   0.08739  -7.72151
    Y1       -3.25138   0.00025   0.01856   0.00000   0.01856  -3.23282
    Z1       -0.57671   0.00033  -0.06267   0.00000  -0.06267  -0.63938
    X2       -5.26787  -0.00021   0.05830   0.00000   0.05830  -5.20956
    Y2       -3.00656  -0.00003   0.01229   0.00000   0.01229  -2.99427
    Z2        0.72665  -0.00007  -0.01085   0.00000  -0.01085   0.71580
    X3       -9.21888   0.00022   0.06262   0.00000   0.06262  -9.15626
    Y3       -2.23547  -0.00040   0.00777   0.00000   0.00777  -2.22770
    Z3        0.50798  -0.00070  -0.08321   0.00000  -0.08321   0.42477
    X4       -8.41693   0.00025   0.09199   0.00000   0.09199  -8.32495
    Y4       -5.20539  -0.00036   0.01877   0.00000   0.01877  -5.18662
    Z4       -0.63233   0.00019  -0.09178   0.00000  -0.09178  -0.72410
    X5       -7.76893   0.00039   0.13219   0.00000   0.13219  -7.63674
    Y5       -2.50403  -0.00012   0.03441   0.00000   0.03441  -2.46961
    Z5       -2.48289  -0.00036  -0.05683   0.00000  -0.05683  -2.53972
    X6       -5.35494   0.00016   0.02632   0.00000   0.02632  -5.32862
    Y6       -3.84067   0.00006   0.00320   0.00000   0.00320  -3.83747
    Z6        2.59935  -0.00015  -0.01532   0.00000  -0.01532   2.58403
    X7        6.25508  -0.00142  -0.02215   0.00000  -0.02215   6.23293
    Y7        5.56030  -0.00028  -0.06071   0.00000  -0.06071   5.49959
    Z7       -0.82181  -0.00054  -0.07312   0.00000  -0.07312  -0.89493
    X8        4.50174   0.00059  -0.01959   0.00000  -0.01959   4.48215
    Y8        3.71272   0.00101  -0.01335   0.00000  -0.01335   3.69936
    Z8        0.53233   0.00021   0.00417   0.00000   0.00417   0.53650
    X9        6.49157  -0.00080  -0.09563   0.00000  -0.09563   6.39594
    Y9        5.06813   0.00020  -0.09579   0.00000  -0.09579   4.97234
    Z9       -2.80288   0.00168  -0.07679   0.00000  -0.07679  -2.87967
   X10        8.08946  -0.00079   0.01112   0.00000   0.01112   8.10059
   Y10        5.52128  -0.00067  -0.08026   0.00000  -0.08026   5.44102
   Z10        0.08895  -0.00009  -0.13087   0.00000  -0.13087  -0.04192
   X11        5.57744   0.00026   0.01561   0.00000   0.01561   5.59305
   Y11        7.49610  -0.00167  -0.04537   0.00000  -0.04537   7.45074
   Z11       -0.68421  -0.00065  -0.07585   0.00000  -0.07585  -0.76006
   X12        4.23739   0.00039   0.03967   0.00000   0.03967   4.27707
   Y12        4.36775  -0.00077   0.02040   0.00000   0.02040   4.38815
   Z12        2.47014  -0.00218   0.00359   0.00000   0.00359   2.47373
   X13        2.66872   0.00042  -0.02349   0.00000  -0.02349   2.64523
   Y13       -1.58781  -0.00010  -0.00170   0.00000  -0.00170  -1.58951
   Z13        0.26524   0.00058   0.01748   0.00000   0.01748   0.28271
   X14        4.87781  -0.00007  -0.00174   0.00000  -0.00174   4.87606
   Y14       -5.08879   0.00023   0.02833   0.00000   0.02833  -5.06046
   Z14        1.15231   0.00033   0.08765   0.00000   0.08765   1.23997
   X15        1.17808  -0.00619  -0.05911   0.00000  -0.05911   1.11897
   Y15       -0.75687   0.00630   0.04180   0.00000   0.04180  -0.71507
   Z15        4.55241  -0.00541   0.03552   0.00000   0.03552   4.58793
   X16        3.45490  -0.00469  -0.07932   0.00000  -0.07932   3.37558
   Y16       -1.65835   0.00152  -0.04744   0.00000  -0.04744  -1.70579
   Z16       -3.98690  -0.00081  -0.03603   0.00000  -0.03603  -4.02293
   X17        4.32704   0.00002  -0.20797   0.00000  -0.20797   4.11907
   Y17       -3.12952  -0.00097  -0.09869   0.00000  -0.09869  -3.22821
   Z17       -4.55429  -0.00082  -0.02564   0.00000  -0.02564  -4.57993
   X18        2.03317   0.00399  -0.07079   0.00000  -0.07079   1.96239
   Y18       -1.44364  -0.00087   0.10101   0.00000   0.10101  -1.34263
   Z18       -5.08762   0.00142  -0.00492   0.00000  -0.00492  -5.09254
   X19       -0.04142   0.00432  -0.03982   0.00000  -0.03982  -0.08124
   Y19       -1.74687   0.00303   0.02419   0.00000   0.02419  -1.72268
   Z19        5.45555  -0.00073   0.07218   0.00000   0.07218   5.52773
   X20        0.63173   0.00164  -0.03420   0.00000  -0.03420   0.59753
   Y20        0.97216  -0.00863   0.02675   0.00000   0.02675   0.99891
   Z20        4.66081   0.00675   0.05500   0.00000   0.05500   4.71581
   X21       -4.61236   0.00000   0.04653   0.00000   0.04653  -4.56583
   Y21       -0.29232   0.00044   0.01215   0.00000   0.01215  -0.28017
   Z21        1.09663  -0.00037   0.01070   0.00000   0.01070   1.10733
   X22       -3.00663   0.00073   0.07147   0.00000   0.07147  -2.93516
   Y22       -4.25230   0.00005   0.01490   0.00000   0.01490  -4.23741
   Z22       -0.55038  -0.00032   0.01696   0.00000   0.01696  -0.53342
   X23       -0.92690  -0.00214   0.07188   0.00000   0.07188  -0.85502
   Y23       -3.35080  -0.00065   0.01349   0.00000   0.01349  -3.33731
   Z23       -0.37114   0.00015   0.04504   0.00000   0.04504  -0.32610
   X24       -3.35449  -0.00232   0.09137   0.00000   0.09137  -3.26312
   Y24       -6.36212  -0.00063   0.01644   0.00000   0.01644  -6.34568
   Z24       -1.75829   0.00003   0.01306   0.00000   0.01306  -1.74523
   X25       -5.08970   0.00351   0.08583   0.00000   0.08583  -5.00386
   Y25       -6.88616   0.00130   0.02029   0.00000   0.02029  -6.86588
   Z25       -1.86347   0.00093  -0.04672   0.00000  -0.04672  -1.91019
   X26       -5.58359   0.00026   0.04152   0.00000   0.04152  -5.54207
   Y26        0.46242  -0.00008  -0.00741   0.00000  -0.00741   0.45501
   Z26        2.56791  -0.00058   0.01864   0.00000   0.01864   2.58655
   X27       -5.00691  -0.00029   0.03751   0.00000   0.03751  -4.96941
   Y27        0.75961  -0.00025   0.02607   0.00000   0.02607   0.78568
   Z27       -0.45983  -0.00004   0.02110   0.00000   0.02110  -0.43874
   X28       -2.73278  -0.00013   0.04366   0.00000   0.04366  -2.68912
   Y28       -0.07951   0.00021   0.02282   0.00000   0.02282  -0.05669
   Z28        1.43446  -0.00040   0.01022   0.00000   0.01022   1.44468
   X29        1.83318   0.00103  -0.04204   0.00000  -0.04204   1.79113
   Y29        3.56832   0.00097   0.01255   0.00000   0.01255   3.58087
   Z29       -0.51661  -0.00015   0.05580   0.00000   0.05580  -0.46080
   X30        5.48537   0.00080  -0.04807   0.00000  -0.04807   5.43730
   Y30        1.11353   0.00083  -0.02722   0.00000  -0.02722   1.08631
   Z30        0.63372   0.00004   0.00819   0.00000   0.00819   0.64190
   X31        0.68201  -0.00006  -0.03065   0.00000  -0.03065   0.65136
   Y31        1.57212   0.00026   0.01460   0.00000   0.01460   1.58672
   Z31       -0.53570   0.00075   0.01633   0.00000   0.01633  -0.51937
   X32        0.67957   0.00083  -0.06469   0.00000  -0.06469   0.61488
   Y32        5.57882   0.00021   0.02929   0.00000   0.02929   5.60811
   Z32       -1.29471   0.00032   0.12602   0.00000   0.12602  -1.16869
   X33        1.70682   0.00006  -0.07629   0.00000  -0.07629   1.63053
   Y33        7.06835  -0.00011   0.03338   0.00000   0.03338   7.10173
   Z33       -1.25378   0.00030   0.15141   0.00000   0.15141  -1.10237
   X34        6.52053  -0.00014  -0.05206   0.00000  -0.05206   6.46847
   Y34        0.86278  -0.00022  -0.03574   0.00000  -0.03574   0.82703
   Z34        2.21323  -0.00039   0.00820   0.00000   0.00820   2.22142
   X35        6.66204  -0.00093  -0.04736   0.00000  -0.04736   6.61468
   Y35        0.80249  -0.00007  -0.03977   0.00000  -0.03977   0.76273
   Z35       -0.83944   0.00075   0.01333   0.00000   0.01333  -0.82611
         Item               Value     Threshold  Converged?
 Maximum Force            0.008633     0.000450     NO 
 RMS     Force            0.001844     0.000300     NO 
 Maximum Displacement     0.207972     0.001800     NO 
 RMS     Displacement     0.057839     0.001200     NO 
 Predicted change in Energy=-1.498225D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 14:16:46 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.086047   -1.710735   -0.338347
      2          6           0       -2.756783   -1.584498    0.378783
      3          1           0       -4.845282   -1.178848    0.224776
      4          1           0       -4.405371   -2.744642   -0.383179
      5          1           0       -4.041189   -1.306862   -1.343963
      6          1           0       -2.819786   -2.030700    1.367410
      7          6           0        3.298327    2.910257   -0.473576
      8          6           0        2.371853    1.957618    0.283903
      9          1           0        3.384586    2.631247   -1.523856
     10          1           0        4.286645    2.879263   -0.022181
     11          1           0        2.959712    3.942761   -0.402206
     12          1           0        2.263325    2.322108    1.309042
     13         29           0        1.399795   -0.841130    0.149605
     14         17           0        2.580302   -2.677881    0.656162
     15          8           0        0.592134   -0.378399    2.427828
     16          8           0        1.786282   -0.902665   -2.128841
     17          1           0        2.179719   -1.708296   -2.423594
     18          1           0        1.038449   -0.710488   -2.694856
     19          1           0       -0.042993   -0.911605    2.925149
     20          1           0        0.316197    0.528600    2.495500
     21          7           0       -2.416133   -0.148258    0.585975
     22          6           0       -1.553220   -2.242340   -0.282271
     23          8           0       -0.452459   -1.766029   -0.172565
     24          8           0       -1.726770   -3.357989   -0.923535
     25          1           0       -2.647929   -3.633265   -1.010828
     26          1           0       -2.932739    0.240780    1.368744
     27          1           0       -2.629697    0.415763   -0.232170
     28          1           0       -1.423024   -0.030000    0.764493
     29          6           0        0.947827    1.894915   -0.243846
     30          7           0        2.877298    0.574852    0.339681
     31          8           0        0.344685    0.839657   -0.274838
     32          8           0        0.325382    2.967684   -0.618444
     33          1           0        0.862839    3.758072   -0.583351
     34          1           0        3.422965    0.437648    1.175527
     35          1           0        3.500338    0.403618   -0.437161
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515636   0.000000
     3  H    1.084643   2.133096   0.000000
     4  H    1.083025   2.155078   1.736330   0.000000
     5  H    1.084615   2.166710   1.767455   1.767186   0.000000
     6  H    2.148348   1.086485   2.476671   2.467459   3.060606
     7  C    8.712108   7.589051   9.139302   9.556831   8.509416
     8  C    7.453086   6.233659   7.869432   8.275689   7.377933
     9  H    8.721731   7.688234   9.236085   9.533350   8.407330
    10  H    9.553534   8.348402   9.996067  10.359043   9.414009
    11  H    9.033759   7.989922   9.356384   9.948174   8.801026
    12  H    7.700145   6.428720   7.997789   8.544418   7.743046
    13  Cu   5.575730   4.228742   6.254653   6.132469   5.661445
    14  Cl   6.809158   5.454989   7.587654   7.062883   7.051549
    15  O    5.595731   4.107128   5.921118   6.202896   6.046166
    16  O    6.192180   5.233786   7.042261   6.691546   5.893965
    17  H    6.603641   5.677825   7.526275   6.971422   6.326646
    18  H    5.728358   4.961344   6.584976   6.254344   5.289924
    19  H    5.256929   3.781722   5.515924   5.773682   5.862348
    20  H    5.694301   4.288226   5.891726   6.426050   6.090748
    21  N    2.466641   1.490556   2.663334   3.411384   2.776298
    22  C    2.588621   1.522601   3.496539   2.897802   2.862219
    23  O    3.637788   2.376309   4.449669   4.077690   3.802892
    24  O    2.936337   2.429450   3.973964   2.800550   3.120964
    25  H    2.493298   2.477966   3.518414   2.066929   2.732087
    26  H    2.837726   2.083896   2.642315   3.761732   3.314006
    27  H    2.579577   2.095342   2.767743   3.628220   2.489143
    28  H    3.336588   2.084263   3.650068   4.192950   3.595936
    29  C    6.192699   5.120363   6.574780   7.085311   6.029255
    30  N    7.360149   6.033837   7.920032   8.036096   7.364846
    31  O    5.112721   3.990345   5.591041   5.951637   4.998646
    32  O    6.436362   5.587178   6.681356   7.420650   6.153459
    33  H    7.379657   6.524601   7.590052   8.371343   7.090950
    34  H    7.955666   6.550814   8.478261   8.592985   8.068751
    35  H    7.876134   6.615885   8.520078   8.509683   7.786055
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.076731   0.000000
     8  C    6.635796   1.529590   0.000000
     9  H    8.281751   1.090126   2.178852   0.000000
    10  H    8.748718   1.086964   2.146985   1.769252   0.000000
    11  H    8.498022   1.088953   2.181081   1.777269   1.742469
    12  H    6.692411   2.143566   1.093408   3.062369   2.485237
    13  Cu   4.550053   4.250375   2.965793   4.335582   4.712191
    14  Cl   5.485040   5.746229   4.655092   5.795359   5.852658
    15  O    3.936468   5.153337   3.636041   5.698382   5.501302
    16  O    5.891697   4.423184   3.787539   3.925445   4.999281
    17  H    6.282571   5.136622   4.561402   4.592697   5.590315
    18  H    5.755948   4.811540   4.215419   4.247680   5.529944
    19  H    3.374834   6.109204   4.586949   6.640311   6.465539
    20  H    4.202023   4.835369   3.340505   5.476436   5.256309
    21  N    2.077779   6.567511   5.239349   6.769443   7.379903
    22  C    2.090557   7.079785   5.776366   7.048071   7.771904
    23  O    2.836513   6.002220   4.695812   5.990403   6.637805
    24  O    2.864403   8.046426   6.819993   7.896664   8.710736
    25  H    2.872936   8.858006   7.624469   8.711977   9.564453
    26  H    2.274287   7.024701   5.680063   7.347792   7.811259
    27  H    2.929158   6.436011   5.259197   6.538228   7.344979
    28  H    2.513415   5.698164   4.310764   5.952469   6.456236
    29  C    5.674637   2.570709   1.519968   2.849281   3.487949
    30  N    6.348377   2.508539   1.473305   2.821147   2.725347
    31  O    4.577096   3.612600   2.381479   3.743105   4.445546
    32  O    6.230533   2.977026   2.454080   3.208066   4.006864
    33  H    7.132816   2.581171   2.504174   2.917789   3.579060
    34  H    6.715765   2.974705   2.051862   3.478508   2.853407
    35  H    7.009019   2.515030   2.051422   2.481257   2.630458
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.457609   0.000000
    13  Cu   5.061961   3.477938   0.000000
    14  Cl   6.715429   5.052387   2.241395   0.000000
    15  O    5.682160   3.367091   2.461043   3.518413   0.000000
    16  O    5.276017   4.737697   2.311813   3.396778   4.739629
    17  H    6.052176   5.493971   2.825175   3.253531   5.274974
    18  H    5.531746   5.169928   2.870296   4.180582   5.152802
    19  H    6.606995   4.288100   3.128937   3.892263   0.966965
    20  H    5.200131   2.900975   2.924648   4.334842   0.950457
    21  N    6.827345   5.340680   3.902793   5.600740   3.534835
    22  C    7.657441   6.158935   3.296999   4.261028   3.927016
    23  O    6.654767   5.126744   2.095251   3.273516   3.127096
    24  O    8.691136   7.291691   4.154710   4.637765   5.048455
    25  H    9.445222   8.060316   5.052395   5.570101   5.737292
    26  H    7.180662   5.597729   4.629003   6.278533   3.732260
    27  H    6.611363   5.472765   4.238200   6.124039   4.252819
    28  H    6.029294   4.406599   3.000720   4.801003   2.636081
    29  C    2.875140   2.079542   2.800897   4.938163   3.525949
    30  N    3.449637   2.090341   2.055274   3.281561   3.238984
    31  O    4.060029   2.896121   2.029398   4.270576   2.974776
    32  O    2.817309   2.808487   4.031294   6.211416   4.532902
    33  H    2.112771   2.757627   4.688092   6.775512   5.123560
    34  H    3.871648   2.216705   2.604037   3.268997   3.201218
    35  H    3.580367   2.874027   2.511170   3.396683   4.156605
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.943776   0.000000
    18  H    0.957370   1.540032   0.000000
    19  H    5.374862   5.846727   5.726641   0.000000
    20  H    5.059071   5.716109   5.384865   1.545253   0.000000
    21  N    5.059609   5.710786   4.797300   3.418513   3.401478
    22  C    4.044357   4.336508   3.857964   3.786712   4.346129
    23  O    3.095865   3.463932   3.114310   3.239373   3.602044
    24  O    4.452294   4.498036   4.218208   4.861303   5.564988
    25  H    5.326196   5.385871   4.996795   5.448399   6.196895
    26  H    5.984123   6.657173   5.760910   3.478652   3.450797
    27  H    4.983622   5.696003   4.559447   4.292040   4.016367
    28  H    4.408239   5.095128   4.299884   2.711116   2.516606
    29  C    3.476014   4.387709   3.578238   4.347506   3.125666
    30  N    3.076845   3.651722   3.773841   4.174002   3.347974
    31  O    2.924247   3.804809   2.956475   3.668396   2.787892
    32  O    4.403990   5.344335   4.283561   5.267032   3.955484
    33  H    4.996374   5.916235   4.945433   5.910667   4.495289
    34  H    3.923522   4.370860   4.688709   4.110295   3.376775
    35  H    2.739735   3.185927   3.521266   5.058669   4.330690
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.425624   0.000000
    23  O    2.654916   1.204401   0.000000
    24  O    3.613338   1.298465   2.173054   0.000000
    25  H    3.840415   1.914120   3.001557   0.965366   0.000000
    26  H    1.015362   3.285545   3.543261   4.433964   4.555404
    27  H    1.016410   2.868244   3.082877   3.941378   4.123259
    28  H    1.015933   2.450942   2.198606   3.743957   4.199485
    29  C    4.022360   4.834624   3.920254   5.933671   6.639164
    30  N    5.348266   5.287049   4.102365   6.185499   7.075328
    31  O    3.055992   3.619504   2.726811   4.725672   5.431801
    32  O    4.321529   5.548559   4.817871   6.657218   7.250315
    33  H    5.232436   6.475564   5.693368   7.580245   8.193905
    34  H    5.897959   5.836945   4.657516   6.732956   7.629433
    35  H    6.029594   5.706447   4.516855   6.458243   7.377446
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.638713   0.000000
    28  H    1.648539   1.627299   0.000000
    29  C    4.516127   3.871267   3.216050   0.000000
    30  N    5.909915   5.538891   4.363379   2.409549   0.000000
    31  O    3.715040   3.004739   2.227399   1.215857   2.619519
    32  O    4.690445   3.923519   3.735712   1.295605   3.627109
    33  H    5.530680   4.846871   4.625077   1.895742   3.878520
    34  H    6.361687   6.214243   4.885822   3.203835   1.007579
    35  H    6.683733   6.133474   5.086402   2.962542   1.010438
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.155675   0.000000
    33  H    2.980068   0.956454   0.000000
    34  H    3.426511   4.383427   4.546770   0.000000
    35  H    3.189769   4.085051   4.269676   1.614902   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.69D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.490132   -1.588725   -0.256609
      2          6           0        3.319370   -0.899563    0.415347
      3          1           0        4.814886   -2.419597    0.360348
      4          1           0        5.337438   -0.919419   -0.340544
      5          1           0        4.228283   -1.958731   -1.241961
      6          1           0        3.620142   -0.505952    1.382330
      7          6           0       -4.213287   -1.246006   -0.440662
      8          6           0       -2.913172   -0.935753    0.303040
      9          1           0       -4.123729   -1.032782   -1.505974
     10          1           0       -5.013032   -0.635813   -0.028880
     11          1           0       -4.516773   -2.283048   -0.305543
     12          1           0       -3.032516   -1.233515    1.348332
     13         29           0       -0.530636    0.814596    0.066969
     14         17           0       -0.469970    3.024382    0.437130
     15          8           0       -0.132229    0.120000    2.394100
     16          8           0       -0.807825    0.941398   -2.224661
     17          1           0       -0.676950    1.808494   -2.573557
     18          1           0       -0.297214    0.326708   -2.751910
     19          1           0        0.691457    0.232562    2.887956
     20          1           0       -0.416603   -0.778558    2.516952
     21          7           0        2.226863   -1.878289    0.680453
     22          6           0        2.699234    0.279250   -0.322315
     23          8           0        1.521398    0.513523   -0.230665
     24          8           0        3.474208    1.060949   -1.011062
     25          1           0        4.390247    0.763566   -1.077147
     26          1           0        2.431277   -2.441161    1.500422
     27          1           0        2.087356   -2.514146   -0.100131
     28          1           0        1.339773   -1.405335    0.827099
     29          6           0       -1.700638   -1.718869   -0.173189
     30          7           0       -2.550096    0.491759    0.271194
     31          8           0       -0.607041   -1.190953   -0.233685
     32          8           0       -1.791164   -2.976647   -0.470495
     33          1           0       -2.681052   -3.323051   -0.416553
     34          1           0       -2.925697    0.964060    1.078084
     35          1           0       -2.965323    0.935474   -0.536078
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4916831      0.2862216      0.2217816
 Leave Link  202 at Tue Mar  9 14:16:46 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1970.8762105036 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2641
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       7.12%
 GePol: Cavity surface area                          =    350.980 Ang**2
 GePol: Cavity volume                                =    366.945 Ang**3
 Leave Link  301 at Tue Mar  9 14:16:47 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.13D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 14:16:50 2021, MaxMem=   805306368 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 14:16:50 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.000479    0.001120    0.001895 Ang=  -0.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77320946182    
 Leave Link  401 at Tue Mar  9 14:17:16 2021, MaxMem=   805306368 cpu:        49.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    20924643.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2626.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.33D-15 for   2376    512.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2626.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.27D-11 for   2635   1959.
 E= -2901.18008119738    
 DIIS: error= 1.77D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18008119738     IErMin= 1 ErrMin= 1.77D-03
 ErrMax= 1.77D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 1.52D-02
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.427 Goal=   None    Shift=    0.000
 Gap=     0.426 Goal=   None    Shift=    0.000
 GapD=    0.426 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.01D-04 MaxDP=7.44D-02              OVMax= 1.22D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.97D-04    CP:  1.01D+00
 E= -2901.18489122305     Delta-E=       -0.004810025665 Rises=F Damp=F
 DIIS: error= 3.06D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18489122305     IErMin= 2 ErrMin= 3.06D-04
 ErrMax= 3.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-04 BMatP= 1.52D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03
 Coeff-Com: -0.892D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.889D-01 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.83D-05 MaxDP=1.20D-02 DE=-4.81D-03 OVMax= 3.98D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.04D-05    CP:  1.01D+00  1.08D+00
 E= -2901.18504002771     Delta-E=       -0.000148804661 Rises=F Damp=F
 DIIS: error= 3.49D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18504002771     IErMin= 2 ErrMin= 3.06D-04
 ErrMax= 3.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 5.37D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03
 Coeff-Com: -0.671D-01 0.547D+00 0.520D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.668D-01 0.545D+00 0.521D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.48D-05 MaxDP=4.14D-03 DE=-1.49D-04 OVMax= 2.09D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.08D-05    CP:  1.01D+00  1.09D+00  8.36D-01
 E= -2901.18511132637     Delta-E=       -0.000071298662 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18511132637     IErMin= 4 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 4.11D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com: -0.752D-02 0.948D-02 0.163D+00 0.835D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.751D-02 0.946D-02 0.163D+00 0.835D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.49D-06 MaxDP=6.76D-04 DE=-7.13D-05 OVMax= 1.56D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.56D-06    CP:  1.01D+00  1.09D+00  8.90D-01  1.04D+00
 E= -2901.18512107298     Delta-E=       -0.000009746604 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18512107298     IErMin= 5 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 2.32D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com:  0.205D-02-0.421D-01 0.309D-01 0.386D+00 0.624D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.204D-02-0.421D-01 0.309D-01 0.385D+00 0.624D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.97D-06 MaxDP=6.76D-04 DE=-9.75D-06 OVMax= 1.01D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.27D-06    CP:  1.01D+00  1.09D+00  9.20D-01  1.09D+00  1.07D+00
 E= -2901.18512580384     Delta-E=       -0.000004730863 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18512580384     IErMin= 6 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 7.09D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.217D-02-0.156D-01-0.257D-01-0.600D-01 0.200D+00 0.899D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.216D-02-0.156D-01-0.257D-01-0.599D-01 0.200D+00 0.899D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.03D-06 MaxDP=5.29D-04 DE=-4.73D-06 OVMax= 1.43D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.03D-06    CP:  1.01D+00  1.09D+00  9.30D-01  1.14D+00  1.34D+00
                    CP:  1.72D+00
 E= -2901.18513142102     Delta-E=       -0.000005617182 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18513142102     IErMin= 7 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-06 BMatP= 3.51D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com: -0.604D-03 0.207D-01-0.264D-01-0.238D+00-0.259D+00 0.302D+00
 Coeff-Com:  0.120D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.604D-03 0.206D-01-0.264D-01-0.238D+00-0.258D+00 0.302D+00
 Coeff:      0.120D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.81D-06 MaxDP=8.48D-04 DE=-5.62D-06 OVMax= 2.29D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.05D-06    CP:  1.01D+00  1.10D+00  9.36D-01  1.19D+00  1.76D+00
                    CP:  2.70D+00  2.39D+00
 E= -2901.18513953345     Delta-E=       -0.000008112428 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18513953345     IErMin= 8 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 2.89D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.548D-02 0.575D-01 0.285D-01-0.102D+00-0.645D+00-0.169D+01
 Coeff-Com:  0.125D+01 0.210D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.547D-02 0.574D-01 0.285D-01-0.102D+00-0.644D+00-0.168D+01
 Coeff:      0.125D+01 0.210D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=2.66D-03 DE=-8.11D-06 OVMax= 6.50D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  1.01D+00  1.10D+00  9.41D-01  1.35D+00  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18515895262     Delta-E=       -0.000019419167 Rises=F Damp=F
 DIIS: error= 7.86D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18515895262     IErMin= 9 ErrMin= 7.86D-05
 ErrMax= 7.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 2.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-02 0.264D-02 0.277D-01 0.161D+00 0.750D-02-0.847D+00
 Coeff-Com: -0.554D+00 0.625D+00 0.158D+01
 Coeff:     -0.140D-02 0.264D-02 0.277D-01 0.161D+00 0.750D-02-0.847D+00
 Coeff:     -0.554D+00 0.625D+00 0.158D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=2.83D-03 DE=-1.94D-05 OVMax= 7.03D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.36D-06    CP:  1.01D+00  1.10D+00  9.48D-01  1.49D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00
 E= -2901.18516975839     Delta-E=       -0.000010805769 Rises=F Damp=F
 DIIS: error= 2.91D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18516975839     IErMin=10 ErrMin= 2.91D-05
 ErrMax= 2.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 1.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-02-0.219D-01 0.228D-02 0.122D+00 0.261D+00 0.204D+00
 Coeff-Com: -0.733D+00-0.545D+00 0.821D+00 0.889D+00
 Coeff:      0.142D-02-0.219D-01 0.228D-02 0.122D+00 0.261D+00 0.204D+00
 Coeff:     -0.733D+00-0.545D+00 0.821D+00 0.889D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.58D-06 MaxDP=1.26D-03 DE=-1.08D-05 OVMax= 3.23D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.01D+00  1.10D+00  9.47D-01  1.56D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  1.49D+00
 E= -2901.18517137559     Delta-E=       -0.000001617206 Rises=F Damp=F
 DIIS: error= 7.33D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18517137559     IErMin=11 ErrMin= 7.33D-06
 ErrMax= 7.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 3.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.513D-03-0.581D-02-0.229D-02 0.139D-01 0.596D-01 0.142D+00
 Coeff-Com: -0.127D+00-0.183D+00 0.555D-02 0.216D+00 0.880D+00
 Coeff:      0.513D-03-0.581D-02-0.229D-02 0.139D-01 0.596D-01 0.142D+00
 Coeff:     -0.127D+00-0.183D+00 0.555D-02 0.216D+00 0.880D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=1.97D-04 DE=-1.62D-06 OVMax= 4.99D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  1.01D+00  1.10D+00  9.48D-01  1.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00  1.57D+00
                    CP:  1.14D+00
 E= -2901.18517145963     Delta-E=       -0.000000084036 Rises=F Damp=F
 DIIS: error= 7.64D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18517145963     IErMin=11 ErrMin= 7.33D-06
 ErrMax= 7.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 4.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-03 0.458D-02-0.126D-02-0.289D-01-0.638D-01-0.153D-01
 Coeff-Com:  0.147D+00 0.132D+00-0.249D+00-0.184D+00 0.456D+00 0.803D+00
 Coeff:     -0.260D-03 0.458D-02-0.126D-02-0.289D-01-0.638D-01-0.153D-01
 Coeff:      0.147D+00 0.132D+00-0.249D+00-0.184D+00 0.456D+00 0.803D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.71D-07 MaxDP=9.64D-05 DE=-8.40D-08 OVMax= 2.51D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.66D-07    CP:  1.01D+00  1.10D+00  9.48D-01  1.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.62D+00
                    CP:  1.26D+00  1.32D+00
 E= -2901.18517148937     Delta-E=       -0.000000029743 Rises=F Damp=F
 DIIS: error= 7.20D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18517148937     IErMin=13 ErrMin= 7.20D-06
 ErrMax= 7.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-09 BMatP= 2.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.454D-04 0.529D-03-0.186D-05-0.786D-03-0.656D-02-0.817D-02
 Coeff-Com: -0.123D-02 0.261D-01-0.911D-02-0.197D-01-0.171D-01 0.114D+00
 Coeff-Com:  0.922D+00
 Coeff:     -0.454D-04 0.529D-03-0.186D-05-0.786D-03-0.656D-02-0.817D-02
 Coeff:     -0.123D-02 0.261D-01-0.911D-02-0.197D-01-0.171D-01 0.114D+00
 Coeff:      0.922D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=2.23D-05 DE=-2.97D-08 OVMax= 6.04D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.31D-07    CP:  1.01D+00  1.10D+00  9.48D-01  1.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.63D+00
                    CP:  1.26D+00  1.41D+00  1.30D+00
 E= -2901.18517150099     Delta-E=       -0.000000011622 Rises=F Damp=F
 DIIS: error= 6.66D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18517150099     IErMin=14 ErrMin= 6.66D-06
 ErrMax= 6.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-09 BMatP= 7.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.810D-04-0.133D-02 0.235D-03 0.714D-02 0.203D-01 0.371D-02
 Coeff-Com: -0.319D-01-0.458D-01 0.696D-01 0.535D-01-0.155D+00-0.306D+00
 Coeff-Com: -0.119D+00 0.150D+01
 Coeff:      0.810D-04-0.133D-02 0.235D-03 0.714D-02 0.203D-01 0.371D-02
 Coeff:     -0.319D-01-0.458D-01 0.696D-01 0.535D-01-0.155D+00-0.306D+00
 Coeff:     -0.119D+00 0.150D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.74D-07 MaxDP=3.93D-05 DE=-1.16D-08 OVMax= 1.21D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.18D-07    CP:  1.01D+00  1.10D+00  9.48D-01  1.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.63D+00
                    CP:  1.30D+00  1.59D+00  1.81D+00  2.21D+00
 E= -2901.18517151874     Delta-E=       -0.000000017750 Rises=F Damp=F
 DIIS: error= 5.65D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18517151874     IErMin=15 ErrMin= 5.65D-06
 ErrMax= 5.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 6.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.646D-04-0.820D-03 0.120D-03 0.207D-02 0.109D-01 0.898D-02
 Coeff-Com: -0.547D-02-0.338D-01 0.270D-01 0.323D-01-0.725D-01-0.268D+00
 Coeff-Com: -0.124D+01 0.670D+00 0.187D+01
 Coeff:      0.646D-04-0.820D-03 0.120D-03 0.207D-02 0.109D-01 0.898D-02
 Coeff:     -0.547D-02-0.338D-01 0.270D-01 0.323D-01-0.725D-01-0.268D+00
 Coeff:     -0.124D+01 0.670D+00 0.187D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.74D-07 MaxDP=8.63D-05 DE=-1.77D-08 OVMax= 2.67D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  1.01D+00  1.10D+00  9.49D-01  1.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00  1.64D+00
                    CP:  1.36D+00  1.97D+00  2.82D+00  3.00D+00  2.84D+00
 E= -2901.18517154761     Delta-E=       -0.000000028863 Rises=F Damp=F
 DIIS: error= 3.50D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18517154761     IErMin=16 ErrMin= 3.50D-06
 ErrMax= 3.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 4.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-04 0.853D-03-0.164D-03-0.498D-02-0.152D-01 0.354D-02
 Coeff-Com:  0.167D-01 0.322D-01-0.494D-01-0.328D-01 0.125D+00 0.212D+00
 Coeff-Com: -0.260D+00-0.121D+01 0.548D+00 0.163D+01
 Coeff:     -0.489D-04 0.853D-03-0.164D-03-0.498D-02-0.152D-01 0.354D-02
 Coeff:      0.167D-01 0.322D-01-0.494D-01-0.328D-01 0.125D+00 0.212D+00
 Coeff:     -0.260D+00-0.121D+01 0.548D+00 0.163D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.19D-07 MaxDP=9.64D-05 DE=-2.89D-08 OVMax= 3.02D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.53D-07    CP:  1.01D+00  1.10D+00  9.49D-01  1.57D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.65D+00
                    CP:  1.40D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00
 E= -2901.18517156359     Delta-E=       -0.000000015982 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18517156359     IErMin=17 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 2.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-04 0.318D-03-0.726D-04-0.158D-02-0.444D-02-0.310D-02
 Coeff-Com:  0.998D-02 0.772D-02-0.163D-01-0.152D-01 0.671D-01 0.134D+00
 Coeff-Com:  0.252D+00-0.523D+00-0.339D+00 0.424D+00 0.101D+01
 Coeff:     -0.204D-04 0.318D-03-0.726D-04-0.158D-02-0.444D-02-0.310D-02
 Coeff:      0.998D-02 0.772D-02-0.163D-01-0.152D-01 0.671D-01 0.134D+00
 Coeff:      0.252D+00-0.523D+00-0.339D+00 0.424D+00 0.101D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=2.92D-05 DE=-1.60D-08 OVMax= 9.19D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.46D-08    CP:  1.01D+00  1.10D+00  9.49D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.65D+00
                    CP:  1.41D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00  1.33D+00
 E= -2901.18517156544     Delta-E=       -0.000000001850 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18517156544     IErMin=18 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 5.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.182D-03 0.564D-04 0.882D-03 0.416D-02-0.322D-02
 Coeff-Com:  0.146D-02-0.107D-01 0.116D-01 0.601D-02-0.327D-01-0.511D-01
 Coeff-Com:  0.838D-01 0.335D+00-0.157D+00-0.492D+00 0.498D-03 0.130D+01
 Coeff:      0.104D-04-0.182D-03 0.564D-04 0.882D-03 0.416D-02-0.322D-02
 Coeff:      0.146D-02-0.107D-01 0.116D-01 0.601D-02-0.327D-01-0.511D-01
 Coeff:      0.838D-01 0.335D+00-0.157D+00-0.492D+00 0.498D-03 0.130D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.11D-08 MaxDP=1.11D-05 DE=-1.85D-09 OVMax= 3.64D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  1.01D+00  1.10D+00  9.49D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.65D+00
                    CP:  1.42D+00  2.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.44D+00  1.77D+00
 E= -2901.18517156575     Delta-E=       -0.000000000313 Rises=F Damp=F
 DIIS: error= 4.12D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18517156575     IErMin=19 ErrMin= 4.12D-07
 ErrMax= 4.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 1.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-05-0.113D-03 0.298D-04 0.651D-03 0.170D-02 0.680D-03
 Coeff-Com: -0.416D-02-0.243D-02 0.708D-02 0.570D-02-0.304D-01-0.499D-01
 Coeff-Com: -0.472D-01 0.227D+00 0.568D-01-0.237D+00-0.284D+00 0.333D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.664D-05-0.113D-03 0.298D-04 0.651D-03 0.170D-02 0.680D-03
 Coeff:     -0.416D-02-0.243D-02 0.708D-02 0.570D-02-0.304D-01-0.499D-01
 Coeff:     -0.472D-01 0.227D+00 0.568D-01-0.237D+00-0.284D+00 0.333D+00
 Coeff:      0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.52D-08 MaxDP=4.05D-06 DE=-3.13D-10 OVMax= 1.43D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.01D+00  1.10D+00  9.49D-01  1.58D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.65D+00
                    CP:  1.42D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.48D+00  2.03D+00  1.51D+00
 E= -2901.18517156583     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 3.49D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18517156583     IErMin=20 ErrMin= 3.49D-07
 ErrMax= 3.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 5.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-06 0.148D-05-0.395D-05 0.983D-04-0.507D-03 0.132D-02
 Coeff-Com: -0.300D-02 0.240D-02-0.825D-04 0.954D-03-0.203D-02-0.451D-02
 Coeff-Com: -0.325D-01-0.131D-01 0.490D-01 0.577D-01-0.768D-01-0.260D+00
 Coeff-Com:  0.297D+00 0.984D+00
 Coeff:     -0.353D-06 0.148D-05-0.395D-05 0.983D-04-0.507D-03 0.132D-02
 Coeff:     -0.300D-02 0.240D-02-0.825D-04 0.954D-03-0.203D-02-0.451D-02
 Coeff:     -0.325D-01-0.131D-01 0.490D-01 0.577D-01-0.768D-01-0.260D+00
 Coeff:      0.297D+00 0.984D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=2.24D-06 DE=-8.37D-11 OVMax= 6.50D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18517156585     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18517156585     IErMin=20 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 2.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-04-0.185D-04-0.159D-03-0.341D-03-0.985D-05 0.110D-02
 Coeff-Com:  0.319D-03-0.225D-02-0.165D-02 0.119D-01 0.173D-01 0.196D-01
 Coeff-Com: -0.824D-01-0.289D-01 0.945D-01 0.114D+00-0.162D+00-0.440D+00
 Coeff-Com:  0.136D+00 0.132D+01
 Coeff:      0.173D-04-0.185D-04-0.159D-03-0.341D-03-0.985D-05 0.110D-02
 Coeff:      0.319D-03-0.225D-02-0.165D-02 0.119D-01 0.173D-01 0.196D-01
 Coeff:     -0.824D-01-0.289D-01 0.945D-01 0.114D+00-0.162D+00-0.440D+00
 Coeff:      0.136D+00 0.132D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=1.34D-06 DE=-2.09D-11 OVMax= 5.43D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00
 E= -2901.18517156586     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18517156586     IErMin=20 ErrMin= 2.49D-07
 ErrMax= 2.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.893D-05 0.576D-05 0.288D-03-0.822D-03 0.855D-03-0.881D-03
 Coeff-Com:  0.105D-02 0.275D-03-0.413D-02-0.354D-02 0.136D-01 0.356D-01
 Coeff-Com: -0.188D-01-0.639D-01-0.158D-02 0.192D+00 0.181D-01-0.538D+00
 Coeff-Com: -0.508D+00 0.188D+01
 Coeff:      0.893D-05 0.576D-05 0.288D-03-0.822D-03 0.855D-03-0.881D-03
 Coeff:      0.105D-02 0.275D-03-0.413D-02-0.354D-02 0.136D-01 0.356D-01
 Coeff:     -0.188D-01-0.639D-01-0.158D-02 0.192D+00 0.181D-01-0.538D+00
 Coeff:     -0.508D+00 0.188D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.62D-08 MaxDP=1.66D-06 DE=-9.09D-12 OVMax= 5.90D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.97D-09    CP:  1.00D+00  1.82D+00
 E= -2901.18517156591     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18517156591     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-12 BMatP= 8.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04-0.556D-04 0.337D-03-0.630D-03 0.460D-03 0.829D-03
 Coeff-Com:  0.638D-03-0.949D-02-0.129D-01-0.235D-01 0.614D-01 0.392D-01
 Coeff-Com: -0.696D-01-0.116D+00 0.108D+00 0.442D+00-0.236D-01-0.125D+01
 Coeff-Com: -0.282D+00 0.213D+01
 Coeff:     -0.107D-04-0.556D-04 0.337D-03-0.630D-03 0.460D-03 0.829D-03
 Coeff:      0.638D-03-0.949D-02-0.129D-01-0.235D-01 0.614D-01 0.392D-01
 Coeff:     -0.696D-01-0.116D+00 0.108D+00 0.442D+00-0.236D-01-0.125D+01
 Coeff:     -0.282D+00 0.213D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.21D-08 MaxDP=2.48D-06 DE=-4.55D-11 OVMax= 9.06D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.97D-09    CP:  1.00D+00  2.80D+00  2.43D+00
 E= -2901.18517156604     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 7.72D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18517156604     IErMin=20 ErrMin= 7.72D-08
 ErrMax= 7.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 4.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-03 0.532D-03-0.572D-03 0.432D-03-0.393D-03 0.489D-04
 Coeff-Com:  0.122D-02 0.726D-04-0.145D-01-0.928D-02 0.194D-01 0.239D-01
 Coeff-Com: -0.208D-01-0.809D-01 0.732D-01 0.267D+00 0.637D-02-0.984D+00
 Coeff-Com:  0.431D+00 0.129D+01
 Coeff:     -0.153D-03 0.532D-03-0.572D-03 0.432D-03-0.393D-03 0.489D-04
 Coeff:      0.122D-02 0.726D-04-0.145D-01-0.928D-02 0.194D-01 0.239D-01
 Coeff:     -0.208D-01-0.809D-01 0.732D-01 0.267D+00 0.637D-02-0.984D+00
 Coeff:      0.431D+00 0.129D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=1.42D-06 DE=-1.31D-10 OVMax= 5.42D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.72D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.63D+00
 E= -2901.18517156592     Delta-E=        0.000000000124 Rises=F Damp=F
 DIIS: error= 3.59D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18517156604     IErMin=20 ErrMin= 3.59D-08
 ErrMax= 3.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-13 BMatP= 1.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.757D-04 0.771D-04-0.130D-03-0.387D-03-0.190D-03 0.358D-02
 Coeff-Com:  0.435D-02 0.160D-02-0.241D-01-0.375D-02 0.318D-01 0.263D-01
 Coeff-Com: -0.681D-01-0.102D+00 0.109D+00 0.376D+00-0.240D+00-0.511D+00
 Coeff-Com:  0.411D+00 0.987D+00
 Coeff:      0.757D-04 0.771D-04-0.130D-03-0.387D-03-0.190D-03 0.358D-02
 Coeff:      0.435D-02 0.160D-02-0.241D-01-0.375D-02 0.318D-01 0.263D-01
 Coeff:     -0.681D-01-0.102D+00 0.109D+00 0.376D+00-0.240D+00-0.511D+00
 Coeff:      0.411D+00 0.987D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.81D-09 MaxDP=4.86D-07 DE= 1.24D-10 OVMax= 1.89D-06

 Error on total polarization charges =  0.01223
 SCF Done:  E(UBHandHLYP) =  -2901.18517157     A.U. after   25 cycles
            NFock= 25  Conv=0.48D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896832756260D+03 PE=-1.079477038094D+04 EE= 3.025876242614D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 15:19:59 2021, MaxMem=   805306368 cpu:      7515.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 Leave Link  701 at Tue Mar  9 15:20:17 2021, MaxMem=   805306368 cpu:        35.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 15:20:18 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 15:25:10 2021, MaxMem=   805306368 cpu:       583.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.76803289D+00-7.70120378D+00 8.14640166D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000485879    0.000668124    0.000116806
      2        6          -0.000243537    0.000119185    0.000015135
      3        1           0.000415675   -0.000571652   -0.001140702
      4        1           0.000071541   -0.000510884    0.000164778
      5        1          -0.000015832   -0.000319733    0.000204721
      6        1           0.000219234    0.000169971   -0.000609983
      7        6          -0.000908235   -0.000327974   -0.000660127
      8        6           0.001513556    0.002616900    0.000415068
      9        1          -0.000871367    0.001024700    0.003547159
     10        1          -0.002817493   -0.000952353   -0.000645411
     11        1           0.000482235   -0.002785374   -0.001054323
     12        1           0.000499573   -0.001603086   -0.003496358
     13       29           0.000448900    0.000394705    0.000173876
     14       17           0.000396673   -0.000345612    0.000111663
     15        8          -0.007426675   -0.009574552   -0.002155989
     16        8          -0.007316395    0.012621541    0.006219352
     17        1           0.002774406   -0.009632989   -0.005823604
     18        1           0.004332388   -0.003185374    0.000166133
     19        1           0.009494373    0.008621870   -0.005109795
     20        1          -0.002447110    0.001939932    0.007901021
     21        7          -0.001316481    0.000810755   -0.000456027
     22        6           0.001875915    0.000044901   -0.000228597
     23        8          -0.004746879   -0.002035570    0.000072681
     24        8          -0.006028522   -0.001947511   -0.001154509
     25        1           0.007659129    0.002831787    0.002153710
     26        1           0.000668334   -0.000118220   -0.000873411
     27        1          -0.000176600   -0.000787708    0.000301441
     28        1           0.000891952    0.000199112    0.000167784
     29        6           0.003141809    0.004195679   -0.000702902
     30        7           0.000757873    0.001962356    0.000080224
     31        8          -0.002482992   -0.003260363    0.000920127
     32        8           0.001194246   -0.001031286    0.000772650
     33        1           0.000877395    0.001116986    0.000418853
     34        1           0.000063863   -0.000320218    0.000201962
     35        1          -0.000495073   -0.000028045   -0.000013407
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012621541 RMS     0.003230667
 Leave Link  716 at Tue Mar  9 15:25:11 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  29 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   28   29
 ITU=  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0
 ITU=  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00162  -0.00005   0.00071   0.00099   0.00138
     Eigenvalues ---    0.00166   0.00197   0.00225   0.00249   0.00328
     Eigenvalues ---    0.00380   0.00403   0.00418   0.00433   0.00458
     Eigenvalues ---    0.00579   0.00661   0.00803   0.00900   0.00979
     Eigenvalues ---    0.01235   0.01469   0.01616   0.01763   0.01842
     Eigenvalues ---    0.01905   0.02097   0.02349   0.02805   0.02896
     Eigenvalues ---    0.03124   0.03820   0.04174   0.04751   0.04963
     Eigenvalues ---    0.05062   0.05356   0.05526   0.05872   0.06541
     Eigenvalues ---    0.06657   0.07063   0.07215   0.07785   0.08541
     Eigenvalues ---    0.08670   0.08803   0.09646   0.10032   0.11208
     Eigenvalues ---    0.11446   0.12096   0.12713   0.13356   0.13987
     Eigenvalues ---    0.14800   0.15511   0.16128   0.16994   0.17182
     Eigenvalues ---    0.17776   0.18189   0.20342   0.21886   0.22712
     Eigenvalues ---    0.24774   0.26205   0.28585   0.28782   0.31122
     Eigenvalues ---    0.31965   0.34226   0.48638   0.52519   0.53482
     Eigenvalues ---    0.54648   0.72229   0.73506   0.80118   0.81653
     Eigenvalues ---    0.83601   0.86841   0.88386   0.90661   0.93644
     Eigenvalues ---    0.94541   0.96732   0.99499   0.99867   1.05786
     Eigenvalues ---    1.12013   1.14865   1.16375   1.24783   1.31011
     Eigenvalues ---    1.31999   1.62981   1.90471   1.98379
 Eigenvalue     1 is  -1.62D-03 should be greater than     0.000000 Eigenvector:
                          Z10       Y18       Z11       X17       Z7
   1                    0.29832  -0.26651   0.26368   0.23925   0.21248
                          Z9        Y9        Z32       Z20       Z33
   1                    0.20545   0.20343  -0.20163  -0.20048  -0.19185
 Eigenvalue     2 is  -5.17D-05 should be greater than     0.000000 Eigenvector:
                          X19       Z11       X27       X15       Y5
   1                    0.25335  -0.23666  -0.22422   0.19144  -0.18593
                          Y19       Z4        X5        Z17       Z10
   1                   -0.17618   0.17418  -0.17342   0.17277  -0.17225
 RFO step:  Lambda=-3.70002550D-03 EMin=-1.62146253D-03
 Quartic linear search produced a step of -0.48338.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.486
 TrRot= -0.000939  0.003696  0.010317  0.349302 -0.001129 -0.348568
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.72151  -0.00049  -0.04224   0.02948  -0.01061  -7.73212
    Y1       -3.23282   0.00067  -0.00897  -0.02278  -0.03347  -3.26629
    Z1       -0.63938   0.00012   0.03029  -0.04235  -0.01121  -0.65059
    X2       -5.20956  -0.00024  -0.02818   0.01417  -0.01348  -5.22305
    Y2       -2.99427   0.00012  -0.00594  -0.00963  -0.01598  -3.01025
    Z2        0.71580   0.00002   0.00525  -0.01721  -0.00835   0.70744
    X3       -9.15626   0.00042  -0.03027   0.01276  -0.01721  -9.17346
    Y3       -2.22770  -0.00057  -0.00376  -0.01543  -0.02237  -2.25007
    Z3        0.42477  -0.00114   0.04022  -0.07488  -0.03494   0.38983
    X4       -8.32495   0.00007  -0.04446   0.03515  -0.00566  -8.33061
    Y4       -5.18662  -0.00051  -0.00907  -0.02531  -0.03652  -5.22315
    Z4       -0.72410   0.00016   0.04436  -0.02868   0.01514  -0.70896
    X5       -7.63674  -0.00002  -0.06390   0.05350  -0.00675  -7.64349
    Y5       -2.46961  -0.00032  -0.01663  -0.04430  -0.06186  -2.53147
    Z5       -2.53972   0.00020   0.02747  -0.05054  -0.02185  -2.56157
    X6       -5.32862   0.00022  -0.01272   0.00375  -0.00982  -5.33844
    Y6       -3.83747   0.00017  -0.00155  -0.00128  -0.00404  -3.84151
    Z6        2.58403  -0.00061   0.00741  -0.01559  -0.00502   2.57901
    X7        6.23293  -0.00091   0.01071   0.02531   0.03208   6.26502
    Y7        5.49959  -0.00033   0.02935  -0.05572  -0.01771   5.48188
    Z7       -0.89493  -0.00066   0.03534  -0.11024  -0.05581  -0.95074
    X8        4.48215   0.00151   0.00947   0.03461   0.03989   4.52204
    Y8        3.69936   0.00262   0.00645  -0.00075   0.01252   3.71189
    Z8        0.53650   0.00042  -0.00202  -0.03144  -0.01691   0.51959
    X9        6.39594  -0.00087   0.04622  -0.02926   0.01553   6.41147
    Y9        4.97234   0.00102   0.04630  -0.09983  -0.04399   4.92834
    Z9       -2.87967   0.00355   0.03712  -0.10332  -0.04718  -2.92685
   X10        8.10059  -0.00282  -0.00538   0.04208   0.03192   8.13250
   Y10        5.44102  -0.00095   0.03880  -0.06747  -0.01896   5.42206
   Z10       -0.04192  -0.00065   0.06326  -0.14914  -0.06484  -0.10676
   X11        5.59305   0.00048  -0.00754   0.05751   0.04449   5.63753
   Y11        7.45074  -0.00279   0.02193  -0.04578  -0.01568   7.43505
   Z11       -0.76006  -0.00105   0.03666  -0.13769  -0.08185  -0.84191
   X12        4.27707   0.00050  -0.01918   0.09308   0.06714   4.34421
   Y12        4.38815  -0.00160  -0.00986   0.03477   0.03085   4.41900
   Z12        2.47373  -0.00350  -0.00173  -0.03815  -0.02325   2.45048
   X13        2.64523   0.00045   0.01136  -0.00493   0.00630   2.65153
   Y13       -1.58951   0.00039   0.00082   0.02359   0.02993  -1.55958
   Z13        0.28271   0.00017  -0.00845   0.04809   0.05217   0.33488
   X14        4.87606   0.00040   0.00084   0.01443   0.01674   4.89281
   Y14       -5.06046  -0.00035  -0.01369   0.02434   0.01747  -5.04300
   Z14        1.23997   0.00011  -0.04237   0.02369  -0.00512   1.23485
   X15        1.11897  -0.00743   0.02857  -0.07691  -0.05360   1.06537
   Y15       -0.71507  -0.00957  -0.02021  -0.01991  -0.03741  -0.75248
   Z15        4.58793  -0.00216  -0.01717   0.03039   0.02438   4.61231
   X16        3.37558  -0.00732   0.03834  -0.04740  -0.00457   3.37101
   Y16       -1.70579   0.01262   0.02293   0.05545   0.08609  -1.61970
   Z16       -4.02293   0.00622   0.01741   0.01397   0.04465  -3.97828
   X17        4.11907   0.00277   0.10053  -0.12104  -0.01425   4.10482
   Y17       -3.22821  -0.00963   0.04771   0.03311   0.08931  -3.13890
   Z17       -4.57993  -0.00582   0.01239  -0.05007  -0.02422  -4.60415
   X18        1.96239   0.00433   0.03422  -0.04072  -0.00113   1.96126
   Y18       -1.34263  -0.00319  -0.04883   0.12410   0.08237  -1.26026
   Z18       -5.09254   0.00017   0.00238   0.01995   0.03423  -5.05831
   X19       -0.08124   0.00949   0.01925  -0.05112  -0.03742  -0.11867
   Y19       -1.72268   0.00862  -0.01169   0.00355  -0.00667  -1.72935
   Z19        5.52773  -0.00511  -0.03489   0.04721   0.02185   5.54958
   X20        0.59753  -0.00245   0.01653  -0.06122  -0.05148   0.54604
   Y20        0.99891   0.00194  -0.01293   0.01217   0.00148   1.00039
   Z20        4.71581   0.00790  -0.02659   0.14427   0.12896   4.84478
   X21       -4.56583  -0.00132  -0.02249   0.01157  -0.01278  -4.57860
   Y21       -0.28017   0.00081  -0.00587  -0.01156  -0.01751  -0.29768
   Z21        1.10733  -0.00046  -0.00517  -0.03111  -0.03093   1.07640
   X22       -2.93516   0.00188  -0.03455   0.01295  -0.01883  -2.95399
   Y22       -4.23741   0.00004  -0.00720  -0.01828  -0.02374  -4.26115
   Z22       -0.53342  -0.00023  -0.00820  -0.00240  -0.00507  -0.53848
   X23       -0.85502  -0.00475  -0.03474   0.02129  -0.01156  -0.86658
   Y23       -3.33731  -0.00204  -0.00652  -0.04360  -0.04694  -3.38425
   Z23       -0.32610   0.00007  -0.02177   0.02169   0.00801  -0.31809
   X24       -3.26312  -0.00603  -0.04417  -0.00842  -0.04696  -3.31009
   Y24       -6.34568  -0.00195  -0.00794  -0.00055  -0.00654  -6.35222
   Z24       -1.74523  -0.00115  -0.00631  -0.03400  -0.03596  -1.78119
   X25       -5.00386   0.00766  -0.04149   0.00612  -0.02930  -5.03317
   Y25       -6.86588   0.00283  -0.00981   0.00872  -0.00037  -6.86625
   Z25       -1.91019   0.00215   0.02258   0.03697   0.06187  -1.84832
   X26       -5.54207   0.00067  -0.02007   0.02576   0.00172  -5.54035
   Y26        0.45501  -0.00012   0.00358  -0.00838  -0.00615   0.44886
   Z26        2.58655  -0.00087  -0.00901  -0.02882  -0.03322   2.55334
   X27       -4.96941  -0.00018  -0.01813  -0.01057  -0.02968  -4.99908
   Y27        0.78568  -0.00079  -0.01260  -0.02051  -0.03290   0.75278
   Z27       -0.43874   0.00030  -0.01020  -0.03043  -0.03532  -0.47406
   X28       -2.68912   0.00089  -0.02110   0.01499  -0.00848  -2.69760
   Y28       -0.05669   0.00020  -0.01103  -0.00347  -0.01332  -0.07001
   Z28        1.44468   0.00017  -0.00494  -0.04890  -0.04642   1.39826
   X29        1.79113   0.00314   0.02032   0.00223   0.01944   1.81057
   Y29        3.58087   0.00420  -0.00607   0.02290   0.02202   3.60289
   Z29       -0.46080  -0.00070  -0.02697   0.04729   0.03395  -0.42685
   X30        5.43730   0.00076   0.02324   0.00414   0.02496   5.46227
   Y30        1.08631   0.00196   0.01316  -0.00955   0.01106   1.09738
   Z30        0.64190   0.00008  -0.00396  -0.01022   0.00236   0.64426
   X31        0.65136  -0.00248   0.01482  -0.01899  -0.00581   0.64555
   Y31        1.58672  -0.00326  -0.00706   0.03023   0.02752   1.61424
   Z31       -0.51937   0.00092  -0.00790   0.07079   0.07452  -0.44484
   X32        0.61488   0.00119   0.03127  -0.00745   0.01995   0.63483
   Y32        5.60811  -0.00103  -0.01416   0.03838   0.02882   5.63693
   Z32       -1.16869   0.00077  -0.06092   0.10168   0.05394  -1.11475
   X33        1.63053   0.00088   0.03688  -0.00225   0.02960   1.66013
   Y33        7.10173   0.00112  -0.01613   0.03535   0.02455   7.12627
   Z33       -1.10237   0.00042  -0.07319   0.09972   0.04137  -1.06101
   X34        6.46847   0.00006   0.02516   0.01052   0.03179   6.50026
   Y34        0.82703  -0.00032   0.01728  -0.00971   0.01519   0.84222
   Z34        2.22142   0.00020  -0.00396  -0.01498  -0.00140   2.22003
   X35        6.61468  -0.00050   0.02289  -0.01448   0.00783   6.62251
   Y35        0.76273  -0.00003   0.01922  -0.04514  -0.01703   0.74569
   Z35       -0.82611  -0.00001  -0.00644  -0.01973  -0.00854  -0.83466
         Item               Value     Threshold  Converged?
 Maximum Force            0.012622     0.000450     NO 
 RMS     Force            0.003231     0.000300     NO 
 Maximum Displacement     0.128964     0.001800     NO 
 RMS     Displacement     0.035953     0.001200     NO 
 Predicted change in Energy=-2.040740D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 15:25:11 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.091661   -1.728449   -0.344279
      2          6           0       -2.763917   -1.592955    0.374363
      3          1           0       -4.854387   -1.190683    0.206287
      4          1           0       -4.408368   -2.763970   -0.375166
      5          1           0       -4.044762   -1.339596   -1.355524
      6          1           0       -2.824983   -2.032837    1.364754
      7          6           0        3.315304    2.900885   -0.503109
      8          6           0        2.392961    1.964246    0.274957
      9          1           0        3.392805    2.607968   -1.548822
     10          1           0        4.303536    2.869229   -0.056494
     11          1           0        2.983254    3.934461   -0.445520
     12          1           0        2.298856    2.338434    1.296740
     13         29           0        1.403127   -0.825293    0.177211
     14         17           0        2.589163   -2.668639    0.653452
     15          8           0        0.563769   -0.398194    2.440730
     16          8           0        1.783862   -0.857111   -2.105213
     17          1           0        2.172180   -1.661037   -2.436411
     18          1           0        1.037852   -0.666901   -2.676740
     19          1           0       -0.062795   -0.915133    2.936709
     20          1           0        0.288953    0.529382    2.563745
     21          7           0       -2.422893   -0.157524    0.569605
     22          6           0       -1.563186   -2.254901   -0.284952
     23          8           0       -0.458577   -1.790868   -0.168325
     24          8           0       -1.751622   -3.361450   -0.942566
     25          1           0       -2.663437   -3.633463   -0.978088
     26          1           0       -2.931827    0.237524    1.351167
     27          1           0       -2.645401    0.398354   -0.250861
     28          1           0       -1.427510   -0.037049    0.739930
     29          6           0        0.958114    1.906569   -0.225880
     30          7           0        2.890507    0.580707    0.340929
     31          8           0        0.341613    0.854220   -0.235401
     32          8           0        0.335937    2.982935   -0.589902
     33          1           0        0.878505    3.771061   -0.561462
     34          1           0        3.439788    0.445684    1.174788
     35          1           0        3.504482    0.394603   -0.441680
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515820   0.000000
     3  H    1.083543   2.135448   0.000000
     4  H    1.083311   2.153436   1.735584   0.000000
     5  H    1.084445   2.167318   1.765480   1.766962   0.000000
     6  H    2.148934   1.085403   2.483898   2.463530   3.060777
     7  C    8.736080   7.610617   9.164498   9.579252   8.536912
     8  C    7.487974   6.265536   7.904577   8.308836   7.417419
     9  H    8.733422   7.697508   9.248045   9.544291   8.422472
    10  H    9.576053   8.369326  10.020953  10.379391   9.439055
    11  H    9.062738   8.015891   9.387256   9.975470   8.833844
    12  H    7.750560   6.475977   8.050630   8.591662   7.797686
    13  Cu   5.592882   4.241748   6.268240   6.151183   5.682718
    14  Cl   6.820032   5.467217   7.602023   7.073371   7.057713
    15  O    5.585596   4.095219   5.914152   6.184522   6.044530
    16  O    6.195311   5.231831   7.037091   6.706182   5.896413
    17  H    6.604336   5.680681   7.521817   6.983466   6.318387
    18  H    5.734035   4.961880   6.580629   6.273457   5.294441
    19  H    5.259100   3.784326   5.521819   5.768078   5.870222
    20  H    5.722253   4.314826   5.913559   6.445788   6.134724
    21  N    2.467342   1.488247   2.666755   3.410024   2.780985
    22  C    2.583381   1.521389   3.493692   2.891773   2.853442
    23  O    3.637878   2.376610   4.452382   4.073151   3.804447
    24  O    2.915549   2.426236   3.957177   2.781587   3.084951
    25  H    2.463862   2.450080   3.488578   2.040666   2.704135
    26  H    2.843379   2.081585   2.654574   3.764222   3.324471
    27  H    2.573652   2.090517   2.759283   3.622678   2.489772
    28  H    3.336771   2.083379   3.655015   4.191068   3.596883
    29  C    6.223151   5.143975   6.600372   7.115852   6.069799
    30  N    7.385958   6.057924   7.946027   8.060597   7.393475
    31  O    5.131856   4.000599   5.601351   5.972700   5.030685
    32  O    6.470014   5.610496   6.707642   7.455297   6.201691
    33  H    7.415816   6.551006   7.620656   8.407875   7.140582
    34  H    7.984807   6.578958   8.509349   8.619616   8.099888
    35  H    7.887853   6.626398   8.532508   8.520223   7.799593
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.095286   0.000000
     8  C    6.662677   1.527546   0.000000
     9  H    8.287755   1.088725   2.177208   0.000000
    10  H    8.767325   1.084928   2.139895   1.767691   0.000000
    11  H    8.521817   1.087131   2.179285   1.773300   1.740462
    12  H    6.735456   2.142189   1.092206   3.060489   2.476233
    13  Cu   4.554705   4.243072   2.961562   4.327272   4.702816
    14  Cl   5.497561   5.734502   4.652459   5.773944   5.840469
    15  O    3.913237   5.207789   3.690209   5.740817   5.558601
    16  O    5.887652   4.362864   3.741157   3.860705   4.942834
    17  H    6.289573   5.084832   4.532431   4.527929   5.543463
    18  H    5.755080   4.758209   4.179923   4.188408   5.480382
    19  H    3.368975   6.148650   4.626714   6.668838   6.507342
    20  H    4.207035   4.918172   3.424067   5.555864   5.334549
    21  N    2.076232   6.590257   5.270785   6.779235   7.402573
    22  C    2.088774   7.101365   5.810834   7.057387   7.792774
    23  O    2.829975   6.030490   4.735889   6.007385   6.663837
    24  O    2.870721   8.067447   6.857329   7.903583   8.733351
    25  H    2.842007   8.869535   7.646673   8.715461   9.574604
    26  H    2.272915   7.039778   5.700277   7.350504   7.826740
    27  H    2.924577   6.469644   5.302225   6.559499   7.377718
    28  H    2.515255   5.715845   4.337900   5.955664   6.475000
    29  C    5.688661   2.573298   1.520838   2.858295   3.485291
    30  N    6.367547   2.505211   1.471762   2.816602   2.718810
    31  O    4.574158   3.619854   2.387603   3.756392   4.448495
    32  O    6.242601   2.981761   2.452969   3.225612   4.004909
    33  H    7.149221   2.588166   2.501551   2.940982   3.577588
    34  H    6.739919   2.976382   2.052212   3.477891   2.852312
    35  H    7.015540   2.514162   2.052517   2.477341   2.628807
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.459913   0.000000
    13  Cu   5.053697   3.473449   0.000000
    14  Cl   6.705519   5.056568   2.243081   0.000000
    15  O    5.740754   3.436332   2.451623   3.528669   0.000000
    16  O    5.210785   4.695744   2.314180   3.397113   4.729147
    17  H    5.994254   5.472498   2.849724   3.276643   5.288503
    18  H    5.471331   5.139135   2.881588   4.183742   5.146403
    19  H    6.651049   4.341957   3.125993   3.914196   0.951737
    20  H    5.282944   2.986249   2.961768   4.378072   0.975220
    21  N    6.855746   5.390125   3.903629   5.606553   3.532589
    22  C    7.681413   6.206114   3.325114   4.277123   3.924365
    23  O    6.685988   5.176967   2.125481   3.276357   3.129202
    24  O    8.711856   7.342312   4.199813   4.676502   5.058519
    25  H    9.457390   8.090905   5.075182   5.584140   5.707025
    26  H    7.203028   5.637094   4.615147   6.278051   3.716245
    27  H    6.650090   5.532147   4.251016   6.133913   4.263558
    28  H    6.052522   4.454073   2.991736   4.802750   2.643547
    29  C    2.874331   2.074239   2.797068   4.936200   3.546584
    30  N    3.445979   2.086440   2.053275   3.278220   3.283462
    31  O    4.063288   2.895022   2.029242   4.272245   2.963035
    32  O    2.816831   2.797830   4.028642   6.209931   4.546281
    33  H    2.114264   2.742760   4.684799   6.772895   5.147321
    34  H    3.873679   2.213391   2.599717   3.270223   3.253648
    35  H    3.578029   2.872998   2.507363   3.379434   4.193401
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.952250   0.000000
    18  H    0.958829   1.527339   0.000000
    19  H    5.369775   5.867018   5.725719   0.000000
    20  H    5.094730   5.774602   5.427211   1.532792   0.000000
    21  N    5.033970   5.693099   4.772314   3.427422   3.435483
    22  C    4.058312   4.351368   3.873989   3.798060   4.392918
    23  O    3.106761   3.475910   3.129656   3.250353   3.661498
    24  O    4.485878   4.529812   4.248426   4.887267   5.621097
    25  H    5.362556   5.422210   5.038397   5.429392   6.212122
    26  H    5.948320   6.633338   5.727161   3.474753   3.453832
    27  H    4.963182   5.676866   4.537181   4.307633   4.068121
    28  H    4.368094   5.067962   4.260089   2.731175   2.567760
    29  C    3.442626   4.369006   3.554689   4.359614   3.182205
    30  N    3.045586   3.640745   3.754355   4.206852   3.422225
    31  O    2.916321   3.810765   2.959508   3.654647   2.818424
    32  O    4.374769   5.324270   4.262497   5.271708   3.995950
    33  H    4.962138   5.890392   4.918872   5.923146   4.541252
    34  H    3.898432   4.368736   4.673479   4.150214   3.444410
    35  H    2.700863   3.159056   3.493786   5.084722   4.403450
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.422469   0.000000
    23  O    2.659116   1.203782   0.000000
    24  O    3.605886   1.300928   2.176727   0.000000
    25  H    3.812527   1.895104   2.985344   0.952187   0.000000
    26  H    1.012875   3.280587   3.541215   4.427947   4.525705
    27  H    1.015713   2.865679   3.095433   3.925994   4.096917
    28  H    1.017011   2.446970   2.199919   3.739984   4.172924
    29  C    4.040358   4.866033   3.959971   5.967272   6.661336
    30  N    5.369311   5.316745   4.135223   6.223931   7.095444
    31  O    3.051910   3.646553   2.764289   4.759578   5.451715
    32  O    4.337981   5.579838   4.857795   6.688310   7.274864
    33  H    5.254743   6.507729   5.733882   7.611539   8.218631
    34  H    5.924621   5.869731   4.690774   6.777034   7.650076
    35  H    6.038321   5.720638   4.533965   6.479618   7.386222
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635359   0.000000
    28  H    1.646806   1.629264   0.000000
    29  C    4.517127   3.906489   3.225158   0.000000
    30  N    5.919285   5.570435   4.380194   2.411084   0.000000
    31  O    3.689569   3.021639   2.208037   1.219674   2.627514
    32  O    4.688636   3.960225   3.741457   1.295446   3.628082
    33  H    5.537388   4.887693   4.638214   1.896123   3.878250
    34  H    6.377454   6.250139   4.910470   3.202305   1.007602
    35  H    6.683192   6.152844   5.089899   2.969276   1.011967
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.158039   0.000000
    33  H    2.983711   0.957253   0.000000
    34  H    3.428443   4.380144   4.542342   0.000000
    35  H    3.202740   4.094034   4.279086   1.618569   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.47D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.507595   -1.574687   -0.262863
      2          6           0        3.332471   -0.891690    0.408186
      3          1           0        4.832053   -2.410714    0.345291
      4          1           0        5.353418   -0.901723   -0.335427
      5          1           0        4.252928   -1.935412   -1.253340
      6          1           0        3.627696   -0.498268    1.375739
      7          6           0       -4.219159   -1.231096   -0.474527
      8          6           0       -2.931842   -0.927080    0.289532
      9          1           0       -4.114325   -1.015114   -1.536452
     10          1           0       -5.018739   -0.619390   -0.070106
     11          1           0       -4.528337   -2.265803   -0.349454
     12          1           0       -3.068738   -1.220950    1.332516
     13         29           0       -0.540430    0.807906    0.085017
     14         17           0       -0.481285    3.025664    0.415870
     15          8           0       -0.096096    0.132947    2.399635
     16          8           0       -0.829059    0.897814   -2.209332
     17          1           0       -0.694972    1.756913   -2.597599
     18          1           0       -0.318496    0.283542   -2.739754
     19          1           0        0.711182    0.238991    2.892442
     20          1           0       -0.392948   -0.777893    2.582128
     21          7           0        2.240386   -1.869639    0.664789
     22          6           0        2.716812    0.285985   -0.332538
     23          8           0        1.542606    0.532983   -0.235992
     24          8           0        3.498936    1.048314   -1.039327
     25          1           0        4.405353    0.756949   -1.052570
     26          1           0        2.435037   -2.430002    1.485776
     27          1           0        2.113267   -2.507017   -0.115765
     28          1           0        1.350010   -1.397487    0.801232
     29          6           0       -1.712935   -1.720102   -0.155810
     30          7           0       -2.562277    0.497275    0.262735
     31          8           0       -0.610169   -1.200582   -0.195940
     32          8           0       -1.805280   -2.981160   -0.437566
     33          1           0       -2.697996   -3.323328   -0.389485
     34          1           0       -2.942443    0.972667    1.065691
     35          1           0       -2.961535    0.944521   -0.552520
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4935359      0.2837958      0.2205672
 Leave Link  202 at Tue Mar  9 15:25:12 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.9584642681 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2653
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.36D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     199
 GePol: Fraction of low-weight points (<1% of avg)   =       7.50%
 GePol: Cavity surface area                          =    352.432 Ang**2
 GePol: Cavity volume                                =    367.774 Ang**3
 Leave Link  301 at Tue Mar  9 15:25:12 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.12D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 15:25:15 2021, MaxMem=   805306368 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 15:25:15 2021, MaxMem=   805306368 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.002519   -0.000901   -0.000433 Ang=   0.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77272221196    
 Leave Link  401 at Tue Mar  9 15:25:39 2021, MaxMem=   805306368 cpu:        47.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21115227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2645.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.91D-15 for   2652   2572.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2645.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.91D-11 for   2610   2159.
 E= -2901.18312657327    
 DIIS: error= 1.08D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18312657327     IErMin= 1 ErrMin= 1.08D-03
 ErrMax= 1.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-03 BMatP= 9.91D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.427 Goal=   None    Shift=    0.000
 Gap=     0.426 Goal=   None    Shift=    0.000
 GapD=    0.426 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.59D-04 MaxDP=8.50D-02              OVMax= 8.34D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.51D-04    CP:  1.01D+00
 E= -2901.18594013337     Delta-E=       -0.002813560101 Rises=F Damp=F
 DIIS: error= 2.96D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18594013337     IErMin= 2 ErrMin= 2.96D-04
 ErrMax= 2.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-04 BMatP= 9.91D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03
 Coeff-Com: -0.328D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.327D-01 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.13D-05 MaxDP=4.39D-03 DE=-2.81D-03 OVMax= 3.60D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.99D-05    CP:  1.01D+00  1.06D+00
 E= -2901.18599678846     Delta-E=       -0.000056655093 Rises=F Damp=F
 DIIS: error= 4.38D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18599678846     IErMin= 2 ErrMin= 2.96D-04
 ErrMax= 4.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-04 BMatP= 4.68D-04
 IDIUse=3 WtCom= 3.23D-01 WtEn= 6.77D-01
 Coeff-Com: -0.578D-01 0.559D+00 0.498D+00
 Coeff-En:   0.000D+00 0.264D+00 0.736D+00
 Coeff:     -0.187D-01 0.360D+00 0.659D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.53D-05 MaxDP=6.45D-03 DE=-5.67D-05 OVMax= 3.30D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.49D-05    CP:  1.01D+00  1.09D+00  5.98D-01
 E= -2901.18605961735     Delta-E=       -0.000062828889 Rises=F Damp=F
 DIIS: error= 2.38D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18605961735     IErMin= 4 ErrMin= 2.38D-04
 ErrMax= 2.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 4.68D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03
 Coeff-Com: -0.125D-01 0.188D-01 0.365D+00 0.628D+00
 Coeff-En:   0.000D+00 0.000D+00 0.220D+00 0.780D+00
 Coeff:     -0.125D-01 0.187D-01 0.365D+00 0.629D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.50D-03 DE=-6.28D-05 OVMax= 1.23D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.71D-06    CP:  1.01D+00  1.09D+00  7.77D-01  8.20D-01
 E= -2901.18608629073     Delta-E=       -0.000026673381 Rises=F Damp=F
 DIIS: error= 6.53D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18608629073     IErMin= 5 ErrMin= 6.53D-05
 ErrMax= 6.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 1.63D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.675D-03-0.416D-01 0.122D+00 0.286D+00 0.635D+00
 Coeff:     -0.675D-03-0.416D-01 0.122D+00 0.286D+00 0.635D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.50D-06 MaxDP=2.21D-04 DE=-2.67D-05 OVMax= 3.11D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.23D-06    CP:  1.01D+00  1.09D+00  7.91D-01  8.49D-01  1.00D+00
 E= -2901.18608756726     Delta-E=       -0.000001276533 Rises=F Damp=F
 DIIS: error= 5.76D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18608756726     IErMin= 6 ErrMin= 5.76D-05
 ErrMax= 5.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-07 BMatP= 3.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-02-0.214D-01-0.212D-01-0.571D-02 0.257D+00 0.789D+00
 Coeff:      0.212D-02-0.214D-01-0.212D-01-0.571D-02 0.257D+00 0.789D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=1.46D-04 DE=-1.28D-06 OVMax= 3.60D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.01D+00  1.09D+00  7.97D-01  8.68D-01  1.11D+00
                    CP:  1.29D+00
 E= -2901.18608850609     Delta-E=       -0.000000938830 Rises=F Damp=F
 DIIS: error= 5.50D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18608850609     IErMin= 7 ErrMin= 5.50D-05
 ErrMax= 5.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 9.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D-03 0.343D-03-0.334D-01-0.617D-01-0.257D-01 0.320D+00
 Coeff-Com:  0.800D+00
 Coeff:      0.968D-03 0.343D-03-0.334D-01-0.617D-01-0.257D-01 0.320D+00
 Coeff:      0.800D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.44D-04 DE=-9.39D-07 OVMax= 3.51D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.72D-07    CP:  1.01D+00  1.09D+00  7.99D-01  8.71D-01  1.20D+00
                    CP:  1.56D+00  1.56D+00
 E= -2901.18608930275     Delta-E=       -0.000000796658 Rises=F Damp=F
 DIIS: error= 4.89D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18608930275     IErMin= 8 ErrMin= 4.89D-05
 ErrMax= 4.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 5.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-02 0.255D-01 0.998D-02-0.213D-01-0.311D+00-0.815D+00
 Coeff-Com:  0.410D+00 0.170D+01
 Coeff:     -0.202D-02 0.255D-01 0.998D-02-0.213D-01-0.311D+00-0.815D+00
 Coeff:      0.410D+00 0.170D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.32D-06 MaxDP=3.94D-04 DE=-7.97D-07 OVMax= 9.50D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.01D+00  1.09D+00  7.99D-01  8.85D-01  1.34D+00
                    CP:  2.24D+00  3.00D+00  2.79D+00
 E= -2901.18609110926     Delta-E=       -0.000001806511 Rises=F Damp=F
 DIIS: error= 3.68D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18609110926     IErMin= 9 ErrMin= 3.68D-05
 ErrMax= 3.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 4.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-02 0.484D-02 0.328D-01 0.545D-01-0.334D-01-0.451D+00
 Coeff-Com: -0.703D+00 0.281D+00 0.182D+01
 Coeff:     -0.130D-02 0.484D-02 0.328D-01 0.545D-01-0.334D-01-0.451D+00
 Coeff:     -0.703D+00 0.281D+00 0.182D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.72D-06 MaxDP=5.62D-04 DE=-1.81D-06 OVMax= 1.39D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.44D-06    CP:  1.01D+00  1.09D+00  8.00D-01  8.94D-01  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2901.18609282146     Delta-E=       -0.000001712202 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18609282146     IErMin=10 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 2.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.727D-03-0.165D-01 0.116D-01 0.485D-01 0.212D+00 0.353D+00
 Coeff-Com: -0.734D+00-0.109D+01 0.103D+01 0.119D+01
 Coeff:      0.727D-03-0.165D-01 0.116D-01 0.485D-01 0.212D+00 0.353D+00
 Coeff:     -0.734D+00-0.109D+01 0.103D+01 0.119D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.21D-06 MaxDP=4.89D-04 DE=-1.71D-06 OVMax= 1.25D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.73D-06    CP:  1.01D+00  1.09D+00  8.00D-01  9.05D-01  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2901.18609347976     Delta-E=       -0.000000658299 Rises=F Damp=F
 DIIS: error= 7.64D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18609347976     IErMin=11 ErrMin= 7.64D-06
 ErrMax= 7.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-03-0.772D-02 0.335D-03 0.126D-01 0.929D-01 0.204D+00
 Coeff-Com: -0.202D+00-0.492D+00 0.175D+00 0.482D+00 0.734D+00
 Coeff:      0.493D-03-0.772D-02 0.335D-03 0.126D-01 0.929D-01 0.204D+00
 Coeff:     -0.202D+00-0.492D+00 0.175D+00 0.482D+00 0.734D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.76D-07 MaxDP=7.83D-05 DE=-6.58D-07 OVMax= 2.32D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.93D-07    CP:  1.01D+00  1.09D+00  8.00D-01  9.09D-01  1.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.17D+00
 E= -2901.18609352011     Delta-E=       -0.000000040349 Rises=F Damp=F
 DIIS: error= 6.39D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18609352011     IErMin=12 ErrMin= 6.39D-06
 ErrMax= 6.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-04 0.208D-02-0.292D-02-0.927D-02-0.290D-01-0.372D-01
 Coeff-Com:  0.143D+00 0.145D+00-0.230D+00-0.178D+00 0.290D+00 0.907D+00
 Coeff:     -0.491D-04 0.208D-02-0.292D-02-0.927D-02-0.290D-01-0.372D-01
 Coeff:      0.143D+00 0.145D+00-0.230D+00-0.178D+00 0.290D+00 0.907D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.46D-07 MaxDP=4.42D-05 DE=-4.03D-08 OVMax= 1.20D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.94D-07    CP:  1.01D+00  1.09D+00  8.00D-01  9.09D-01  1.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.25D+00  1.29D+00
 E= -2901.18609353944     Delta-E=       -0.000000019330 Rises=F Damp=F
 DIIS: error= 5.54D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18609353944     IErMin=13 ErrMin= 5.54D-06
 ErrMax= 5.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-09 BMatP= 1.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-03 0.228D-02 0.671D-04-0.317D-02-0.262D-01-0.564D-01
 Coeff-Com:  0.491D-01 0.137D+00-0.420D-01-0.123D+00-0.244D+00-0.603D-01
 Coeff-Com:  0.137D+01
 Coeff:     -0.151D-03 0.228D-02 0.671D-04-0.317D-02-0.262D-01-0.564D-01
 Coeff:      0.491D-01 0.137D+00-0.420D-01-0.123D+00-0.244D+00-0.603D-01
 Coeff:      0.137D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.97D-07 MaxDP=4.38D-05 DE=-1.93D-08 OVMax= 1.06D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.01D+00  1.09D+00  8.00D-01  9.09D-01  1.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.28D+00  1.71D+00  1.97D+00
 E= -2901.18609355867     Delta-E=       -0.000000019227 Rises=F Damp=F
 DIIS: error= 4.90D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18609355867     IErMin=14 ErrMin= 4.90D-06
 ErrMax= 4.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-09 BMatP= 6.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.760D-05-0.187D-02 0.358D-02 0.105D-01 0.288D-01 0.278D-01
 Coeff-Com: -0.158D+00-0.151D+00 0.274D+00 0.202D+00-0.405D+00-0.117D+01
 Coeff-Com:  0.136D+00 0.221D+01
 Coeff:      0.760D-05-0.187D-02 0.358D-02 0.105D-01 0.288D-01 0.278D-01
 Coeff:     -0.158D+00-0.151D+00 0.274D+00 0.202D+00-0.405D+00-0.117D+01
 Coeff:      0.136D+00 0.221D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.72D-07 MaxDP=1.01D-04 DE=-1.92D-08 OVMax= 2.38D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  1.01D+00  1.09D+00  8.00D-01  9.11D-01  1.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
                    CP:  1.35D+00  2.65D+00  3.00D+00  3.00D+00
 E= -2901.18609359480     Delta-E=       -0.000000036129 Rises=F Damp=F
 DIIS: error= 3.41D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18609359480     IErMin=15 ErrMin= 3.41D-06
 ErrMax= 3.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 5.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03-0.294D-02 0.151D-02 0.733D-02 0.372D-01 0.584D-01
 Coeff-Com: -0.103D+00-0.198D+00 0.158D+00 0.195D+00 0.912D-01-0.443D+00
 Coeff-Com: -0.145D+01 0.990D+00 0.166D+01
 Coeff:      0.142D-03-0.294D-02 0.151D-02 0.733D-02 0.372D-01 0.584D-01
 Coeff:     -0.103D+00-0.198D+00 0.158D+00 0.195D+00 0.912D-01-0.443D+00
 Coeff:     -0.145D+01 0.990D+00 0.166D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.93D-07 MaxDP=1.34D-04 DE=-3.61D-08 OVMax= 3.18D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.28D-07    CP:  1.01D+00  1.09D+00  8.00D-01  9.12D-01  1.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18609362172     Delta-E=       -0.000000026922 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18609362172     IErMin=16 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-10 BMatP= 2.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-04-0.306D-03-0.520D-03-0.918D-03 0.202D-02 0.767D-02
 Coeff-Com:  0.193D-01-0.898D-02-0.419D-01-0.658D-02 0.161D+00 0.254D+00
 Coeff-Com: -0.521D+00-0.409D+00 0.527D+00 0.102D+01
 Coeff:      0.397D-04-0.306D-03-0.520D-03-0.918D-03 0.202D-02 0.767D-02
 Coeff:      0.193D-01-0.898D-02-0.419D-01-0.658D-02 0.161D+00 0.254D+00
 Coeff:     -0.521D+00-0.409D+00 0.527D+00 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.38D-07 MaxDP=5.11D-05 DE=-2.69D-08 OVMax= 1.22D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.08D-07    CP:  1.01D+00  1.09D+00  8.01D-01  9.13D-01  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00
 E= -2901.18609362560     Delta-E=       -0.000000003880 Rises=F Damp=F
 DIIS: error= 7.33D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18609362560     IErMin=17 ErrMin= 7.33D-07
 ErrMax= 7.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 6.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-04 0.626D-03-0.503D-03-0.201D-02-0.817D-02-0.121D-01
 Coeff-Com:  0.313D-01 0.435D-01-0.502D-01-0.473D-01 0.202D-01 0.185D+00
 Coeff-Com:  0.215D+00-0.361D+00-0.274D+00 0.285D+00 0.975D+00
 Coeff:     -0.230D-04 0.626D-03-0.503D-03-0.201D-02-0.817D-02-0.121D-01
 Coeff:      0.313D-01 0.435D-01-0.502D-01-0.473D-01 0.202D-01 0.185D+00
 Coeff:      0.215D+00-0.361D+00-0.274D+00 0.285D+00 0.975D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.51D-05 DE=-3.88D-09 OVMax= 3.78D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  1.01D+00  1.09D+00  8.01D-01  9.13D-01  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.29D+00
 E= -2901.18609362619     Delta-E=       -0.000000000591 Rises=F Damp=F
 DIIS: error= 7.46D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18609362619     IErMin=17 ErrMin= 7.33D-07
 ErrMax= 7.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 2.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04 0.954D-04 0.683D-04 0.103D-03-0.511D-03-0.239D-02
 Coeff-Com: -0.224D-02 0.407D-03 0.100D-01 0.197D-02-0.426D-01-0.605D-01
 Coeff-Com:  0.157D+00 0.912D-01-0.172D+00-0.251D+00 0.111D+00 0.116D+01
 Coeff:     -0.101D-04 0.954D-04 0.683D-04 0.103D-03-0.511D-03-0.239D-02
 Coeff:     -0.224D-02 0.407D-03 0.100D-01 0.197D-02-0.426D-01-0.605D-01
 Coeff:      0.157D+00 0.912D-01-0.172D+00-0.251D+00 0.111D+00 0.116D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.57D-08 MaxDP=5.10D-06 DE=-5.91D-10 OVMax= 1.43D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.01D+00  1.09D+00  8.01D-01  9.13D-01  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  1.41D+00  1.75D+00
 E= -2901.18609362652     Delta-E=       -0.000000000334 Rises=F Damp=F
 DIIS: error= 6.76D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18609362652     IErMin=19 ErrMin= 6.76D-07
 ErrMax= 6.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.918D-05-0.279D-03 0.246D-03 0.956D-03 0.358D-02 0.579D-02
 Coeff-Com: -0.162D-01-0.186D-01 0.241D-01 0.223D-01-0.148D-01-0.965D-01
 Coeff-Com: -0.915D-01 0.193D+00 0.119D+00-0.166D+00-0.503D+00 0.404D-01
 Coeff-Com:  0.150D+01
 Coeff:      0.918D-05-0.279D-03 0.246D-03 0.956D-03 0.358D-02 0.579D-02
 Coeff:     -0.162D-01-0.186D-01 0.241D-01 0.223D-01-0.148D-01-0.965D-01
 Coeff:     -0.915D-01 0.193D+00 0.119D+00-0.166D+00-0.503D+00 0.404D-01
 Coeff:      0.150D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.32D-08 MaxDP=4.53D-06 DE=-3.34D-10 OVMax= 1.14D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.01D+00  1.09D+00  8.01D-01  9.13D-01  1.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.48D+00  2.67D+00  1.88D+00
 E= -2901.18609362689     Delta-E=       -0.000000000365 Rises=F Damp=F
 DIIS: error= 5.55D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18609362689     IErMin=20 ErrMin= 5.55D-07
 ErrMax= 5.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 8.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.653D-05-0.456D-04-0.370D-04-0.114D-03-0.956D-04 0.105D-02
 Coeff-Com:  0.217D-02 0.367D-02-0.104D-01-0.437D-02 0.351D-01 0.503D-01
 Coeff-Com: -0.135D+00-0.686D-01 0.148D+00 0.206D+00-0.131D+00-0.103D+01
 Coeff-Com:  0.128D+00 0.180D+01
 Coeff:      0.653D-05-0.456D-04-0.370D-04-0.114D-03-0.956D-04 0.105D-02
 Coeff:      0.217D-02 0.367D-02-0.104D-01-0.437D-02 0.351D-01 0.503D-01
 Coeff:     -0.135D+00-0.686D-01 0.148D+00 0.206D+00-0.131D+00-0.103D+01
 Coeff:      0.128D+00 0.180D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.09D-08 MaxDP=6.91D-06 DE=-3.65D-10 OVMax= 1.66D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18609362723     Delta-E=       -0.000000000338 Rises=F Damp=F
 DIIS: error= 3.75D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18609362723     IErMin=20 ErrMin= 3.75D-07
 ErrMax= 3.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 5.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03-0.203D-03-0.670D-03-0.183D-02-0.372D-02 0.131D-01
 Coeff-Com:  0.926D-02-0.172D-01-0.149D-01 0.191D-01 0.796D-01 0.452D-01
 Coeff-Com: -0.160D+00-0.717D-01 0.174D+00 0.402D+00-0.225D+00-0.131D+01
 Coeff-Com:  0.304D+00 0.175D+01
 Coeff:      0.144D-03-0.203D-03-0.670D-03-0.183D-02-0.372D-02 0.131D-01
 Coeff:      0.926D-02-0.172D-01-0.149D-01 0.191D-01 0.796D-01 0.452D-01
 Coeff:     -0.160D+00-0.717D-01 0.174D+00 0.402D+00-0.225D+00-0.131D+01
 Coeff:      0.304D+00 0.175D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.33D-08 MaxDP=8.54D-06 DE=-3.38D-10 OVMax= 2.09D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.33D-08    CP:  1.00D+00
 E= -2901.18609362735     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18609362735     IErMin=20 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 2.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-04-0.100D-04 0.254D-04 0.272D-03-0.732D-04-0.753D-03
 Coeff-Com:  0.572D-03 0.112D-02-0.786D-02-0.871D-03 0.487D-01-0.715D-02
 Coeff-Com: -0.638D-01-0.325D-01 0.141D+00 0.329D+00-0.355D+00-0.620D+00
 Coeff-Com:  0.427D+00 0.114D+01
 Coeff:     -0.295D-04-0.100D-04 0.254D-04 0.272D-03-0.732D-04-0.753D-03
 Coeff:      0.572D-03 0.112D-02-0.786D-02-0.871D-03 0.487D-01-0.715D-02
 Coeff:     -0.638D-01-0.325D-01 0.141D+00 0.329D+00-0.355D+00-0.620D+00
 Coeff:      0.427D+00 0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=3.81D-06 DE=-1.18D-10 OVMax= 9.39D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.10D-09    CP:  1.00D+00  1.43D+00
 E= -2901.18609362749     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 6.45D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18609362749     IErMin=20 ErrMin= 6.45D-08
 ErrMax= 6.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 8.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-04-0.516D-04 0.446D-03-0.183D-02 0.212D-03 0.164D-02
 Coeff-Com:  0.157D-02-0.620D-02-0.112D-01 0.103D-01 0.241D-01-0.998D-02
 Coeff-Com: -0.447D-01-0.324D-01 0.150D+00 0.160D+00-0.256D+00-0.256D+00
 Coeff-Com:  0.346D+00 0.924D+00
 Coeff:      0.269D-04-0.516D-04 0.446D-03-0.183D-02 0.212D-03 0.164D-02
 Coeff:      0.157D-02-0.620D-02-0.112D-01 0.103D-01 0.241D-01-0.998D-02
 Coeff:     -0.447D-01-0.324D-01 0.150D+00 0.160D+00-0.256D+00-0.256D+00
 Coeff:      0.346D+00 0.924D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.59D-09 MaxDP=1.16D-06 DE=-1.49D-10 OVMax= 3.10D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.03D-09    CP:  1.00D+00  1.54D+00  1.40D+00
 E= -2901.18609362758     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 5.33D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18609362758     IErMin=20 ErrMin= 5.33D-08
 ErrMax= 5.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-13 BMatP= 2.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-04 0.289D-05-0.250D-03-0.365D-03 0.778D-03 0.221D-03
 Coeff-Com:  0.209D-03-0.466D-02-0.104D-01 0.110D-01 0.152D-01-0.519D-02
 Coeff-Com: -0.514D-01-0.554D-01 0.139D+00 0.127D+00-0.170D+00-0.296D+00
 Coeff-Com:  0.127D+00 0.117D+01
 Coeff:      0.574D-04 0.289D-05-0.250D-03-0.365D-03 0.778D-03 0.221D-03
 Coeff:      0.209D-03-0.466D-02-0.104D-01 0.110D-01 0.152D-01-0.519D-02
 Coeff:     -0.514D-01-0.554D-01 0.139D+00 0.127D+00-0.170D+00-0.296D+00
 Coeff:      0.127D+00 0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.99D-09 MaxDP=6.21D-07 DE=-8.91D-11 OVMax= 1.64D-06

 Error on total polarization charges =  0.01226
 SCF Done:  E(UBHandHLYP) =  -2901.18609363     A.U. after   24 cycles
            NFock= 24  Conv=0.50D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896817949327D+03 PE=-1.078896065250D+04 EE= 3.022998145279D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 16:25:57 2021, MaxMem=   805306368 cpu:      7229.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 Leave Link  701 at Tue Mar  9 16:26:16 2021, MaxMem=   805306368 cpu:        35.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 16:26:17 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 16:31:10 2021, MaxMem=   805306368 cpu:       585.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.67191465D+00-7.70906527D+00 8.73521239D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000228572    0.000171686   -0.000002213
      2        6          -0.000813570   -0.000384795   -0.000307811
      3        1           0.000091844   -0.000257168   -0.000497307
      4        1          -0.000132095   -0.000327662    0.000106965
      5        1           0.000134579   -0.000252636    0.000119570
      6        1          -0.000082738   -0.000003273    0.000095886
      7        6          -0.001520482   -0.000550115   -0.000783188
      8        6          -0.000027250    0.001822063    0.000240213
      9        1          -0.000710837    0.000658849    0.002792917
     10        1          -0.001378649   -0.000694909   -0.000398504
     11        1           0.000104085   -0.001698381   -0.000733098
     12        1           0.000557291   -0.001149880   -0.002747517
     13       29          -0.000871790   -0.000860972   -0.000190657
     14       17           0.000011929    0.000241906    0.000232668
     15        8          -0.006485492    0.024138647   -0.004971499
     16        8          -0.005625188    0.002746007   -0.000939306
     17        1           0.001087720   -0.002046871   -0.000793302
     18        1           0.004185698   -0.000920628    0.002144599
     19        1          -0.000235390   -0.003024481    0.002579309
     20        1           0.006495449   -0.020760550    0.002589281
     21        7           0.000408321    0.000818477   -0.001343381
     22        6           0.003036378   -0.000691625   -0.000937354
     23        8          -0.003443430   -0.000920587   -0.000690011
     24        8           0.006425732    0.003170635    0.002414759
     25        1          -0.004930458   -0.001972871   -0.000747811
     26        1          -0.000477047    0.000547668    0.000892268
     27        1           0.000074489   -0.000154886   -0.000073915
     28        1           0.000296617    0.000638002    0.000070528
     29        6           0.000339998    0.000931481   -0.000031204
     30        7           0.001149049    0.000906592   -0.000882620
     31        8           0.001218345    0.000285340    0.000698048
     32        8           0.001661335   -0.000986788    0.000744651
     33        1           0.000554390    0.000402911    0.000109573
     34        1           0.000351512   -0.000057532   -0.000049048
     35        1          -0.001221771    0.000236345    0.001288510
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.024138647 RMS     0.003620322
 Leave Link  716 at Tue Mar  9 16:31:10 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  30 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   29   30
 DE= -9.22D-04 DEPred=-2.04D-03 R= 4.52D-01
 Trust test= 4.52D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01
 ITU=  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0
 ITU=  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00119   0.00049   0.00071   0.00100   0.00140
     Eigenvalues ---    0.00174   0.00198   0.00239   0.00266   0.00330
     Eigenvalues ---    0.00396   0.00403   0.00414   0.00430   0.00468
     Eigenvalues ---    0.00576   0.00669   0.00797   0.00954   0.01023
     Eigenvalues ---    0.01244   0.01468   0.01615   0.01761   0.01856
     Eigenvalues ---    0.01906   0.02204   0.02439   0.02796   0.02935
     Eigenvalues ---    0.03137   0.03834   0.04174   0.04753   0.04974
     Eigenvalues ---    0.05065   0.05387   0.05530   0.05876   0.06547
     Eigenvalues ---    0.06814   0.07069   0.07220   0.07821   0.08542
     Eigenvalues ---    0.08671   0.08802   0.09647   0.10025   0.11210
     Eigenvalues ---    0.11446   0.12097   0.12712   0.13356   0.13990
     Eigenvalues ---    0.14815   0.15514   0.16141   0.17003   0.17181
     Eigenvalues ---    0.17777   0.18208   0.20825   0.21885   0.22717
     Eigenvalues ---    0.24773   0.26208   0.28590   0.28775   0.31131
     Eigenvalues ---    0.31970   0.34224   0.48644   0.52531   0.53484
     Eigenvalues ---    0.54646   0.72231   0.73503   0.80101   0.81658
     Eigenvalues ---    0.83599   0.86851   0.88374   0.90668   0.93644
     Eigenvalues ---    0.94540   0.96736   0.99516   0.99863   1.05786
     Eigenvalues ---    1.12004   1.14878   1.16365   1.24793   1.31073
     Eigenvalues ---    1.32035   1.62983   1.90639   1.98371
 Eigenvalue     1 is  -1.19D-03 should be greater than     0.000000 Eigenvector:
                          Y17       X17       Y5        Y16       X27
   1                    0.32535   0.31356  -0.25184   0.21252  -0.20040
                          X19       Z4        Y19       X5        Y20
   1                    0.18371   0.18173  -0.15919  -0.15453  -0.14879
 RFO step:  Lambda=-3.01926048D-03 EMin=-1.18905218D-03
 Quartic linear search produced a step of -0.21182.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.453
 TrRot= -0.003058  0.005134  0.009750 -1.195424  0.001161  1.194983
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.73212  -0.00023   0.00225  -0.03371  -0.03627  -7.76839
    Y1       -3.26629   0.00017   0.00709  -0.06471  -0.04835  -3.31464
    Z1       -0.65059   0.00000   0.00237  -0.01617  -0.00432  -0.65492
    X2       -5.22305  -0.00081   0.00286  -0.03781  -0.03904  -5.26209
    Y2       -3.01025  -0.00038   0.00339  -0.01115  -0.00107  -3.01132
    Z2        0.70744  -0.00031   0.00177  -0.01276  -0.00226   0.70518
    X3       -9.17346   0.00009   0.00364  -0.04402  -0.04429  -9.21775
    Y3       -2.25007  -0.00026   0.00474  -0.03539  -0.02182  -2.27189
    Z3        0.38983  -0.00050   0.00740  -0.05882  -0.04020   0.34962
    X4       -8.33061  -0.00013   0.00120  -0.02207  -0.02654  -8.35715
    Y4       -5.22315  -0.00033   0.00774  -0.07068  -0.05341  -5.27656
    Z4       -0.70896   0.00011  -0.00321   0.05154   0.05593  -0.65303
    X5       -7.64349   0.00013   0.00143  -0.03438  -0.03828  -7.68177
    Y5       -2.53147  -0.00025   0.01310  -0.12878  -0.10435  -2.63582
    Z5       -2.56157   0.00012   0.00463  -0.04131  -0.02651  -2.58808
    X6       -5.33844  -0.00008   0.00208  -0.02966  -0.03123  -5.36967
    Y6       -3.84151   0.00000   0.00086   0.01718   0.02275  -3.81876
    Z6        2.57901   0.00010   0.00106  -0.00188   0.00709   2.58610
    X7        6.26502  -0.00152  -0.00680   0.03606   0.02819   6.29321
    Y7        5.48188  -0.00055   0.00375  -0.01970  -0.01251   5.46937
    Z7       -0.95074  -0.00078   0.01182  -0.06282  -0.03803  -0.98876
    X8        4.52204  -0.00003  -0.00845   0.05141   0.04175   4.56379
    Y8        3.71189   0.00182  -0.00265   0.00418   0.00411   3.71600
    Z8        0.51959   0.00024   0.00358  -0.02266  -0.00726   0.51233
    X9        6.41147  -0.00071  -0.00329   0.01624   0.01078   6.42226
    Y9        4.92834   0.00066   0.00932  -0.04516  -0.03033   4.89801
    Z9       -2.92685   0.00279   0.00999  -0.05577  -0.03347  -2.96032
   X10        8.13250  -0.00138  -0.00676   0.04295   0.03544   8.16794
   Y10        5.42206  -0.00069   0.00402  -0.01418  -0.00844   5.41361
   Z10       -0.10676  -0.00040   0.01373  -0.07867  -0.05282  -0.15958
   X11        5.63753   0.00010  -0.00942   0.04300   0.03340   5.67093
   Y11        7.43505  -0.00170   0.00332  -0.01894  -0.01201   7.42305
   Z11       -0.84191  -0.00073   0.01734  -0.08426  -0.05158  -0.89349
   X12        4.34421   0.00056  -0.01422   0.08625   0.07196   4.41617
   Y12        4.41900  -0.00115  -0.00654   0.01710   0.01112   4.43012
   Z12        2.45048  -0.00275   0.00492  -0.02596  -0.00838   2.44210
   X13        2.65153  -0.00087  -0.00133  -0.01805  -0.02297   2.62855
   Y13       -1.55958  -0.00086  -0.00634   0.01566   0.01289  -1.54669
   Z13        0.33488  -0.00019  -0.01105   0.04965   0.04555   0.38043
   X14        4.89281   0.00001  -0.00355  -0.02956  -0.03790   4.85491
   Y14       -5.04300   0.00024  -0.00370  -0.01614  -0.01811  -5.06111
   Z14        1.23485   0.00023   0.00108  -0.05578  -0.05248   1.18236
   X15        1.06537  -0.00649   0.01135   0.00174   0.01168   1.07705
   Y15       -0.75248   0.02414   0.00792  -0.01172  -0.00414  -0.75662
   Z15        4.61231  -0.00497  -0.00516   0.02727   0.03058   4.64289
   X16        3.37101  -0.00563   0.00097   0.00741   0.00298   3.37399
   Y16       -1.61970   0.00275  -0.01823   0.12039   0.11006  -1.50964
   Z16       -3.97828  -0.00094  -0.00946   0.04696   0.04418  -3.93410
   X17        4.10482   0.00109   0.00302   0.11447   0.11118   4.21600
   Y17       -3.13890  -0.00205  -0.01892   0.18145   0.17074  -2.96816
   Z17       -4.60415  -0.00079   0.00513   0.03532   0.04519  -4.55896
   X18        1.96126   0.00419   0.00024   0.00063  -0.00490   1.95636
   Y18       -1.26026  -0.00092  -0.01745   0.00591  -0.00183  -1.26209
   Z18       -5.05831   0.00214  -0.00725   0.02975   0.03004  -5.02826
   X19       -0.11867  -0.00024   0.00793   0.05884   0.06530  -0.05337
   Y19       -1.72935  -0.00302   0.00141  -0.07174  -0.07123  -1.80058
   Z19        5.54958   0.00258  -0.00463   0.06650   0.06970   5.61928
   X20        0.54604   0.00650   0.01091  -0.02930  -0.01899   0.52705
   Y20        1.00039  -0.02076  -0.00031  -0.06638  -0.06700   0.93338
   Z20        4.84478   0.00259  -0.02732   0.00521  -0.01158   4.83319
   X21       -4.57860   0.00041   0.00271  -0.06640  -0.06644  -4.64505
   Y21       -0.29768   0.00082   0.00371   0.00182   0.01160  -0.28608
   Z21        1.07640  -0.00134   0.00655  -0.05226  -0.03429   1.04210
   X22       -2.95399   0.00304   0.00399  -0.01815  -0.01932  -2.97332
   Y22       -4.26115  -0.00069   0.00503  -0.00595   0.00608  -4.25506
   Z22       -0.53848  -0.00094   0.00107   0.01593   0.02342  -0.51506
   X23       -0.86658  -0.00344   0.00245  -0.03777  -0.03999  -0.90658
   Y23       -3.38425  -0.00092   0.00994   0.02193   0.03777  -3.34648
   Z23       -0.31809  -0.00069  -0.00170  -0.01377  -0.00895  -0.32704
   X24       -3.31009   0.00643   0.00995   0.02574   0.02910  -3.28099
   Y24       -6.35222   0.00317   0.00139  -0.03497  -0.02518  -6.37740
   Z24       -1.78119   0.00241   0.00762   0.08417   0.09603  -1.68516
   X25       -5.03317  -0.00493   0.00621  -0.00109  -0.00179  -5.03496
   Y25       -6.86625  -0.00197   0.00008  -0.02792  -0.01842  -6.88467
   Z25       -1.84832  -0.00075  -0.01311  -0.05673  -0.06538  -1.91370
   X26       -5.54035  -0.00048  -0.00036  -0.06492  -0.06707  -5.60742
   Y26        0.44886   0.00055   0.00130   0.00927   0.01548   0.46433
   Z26        2.55334   0.00089   0.00704  -0.05696  -0.03729   2.51604
   X27       -4.99908   0.00007   0.00629  -0.08771  -0.08438  -5.08346
   Y27        0.75278  -0.00015   0.00697  -0.02451  -0.00960   0.74318
   Z27       -0.47406  -0.00007   0.00748  -0.06326  -0.04307  -0.51713
   X28       -2.69760   0.00030   0.00180  -0.06605  -0.06676  -2.76436
   Y28       -0.07001   0.00064   0.00282   0.02676   0.03448  -0.03553
   Z28        1.39826   0.00007   0.00983  -0.06249  -0.04178   1.35649
   X29        1.81057   0.00034  -0.00412   0.02974   0.02399   1.83457
   Y29        3.60289   0.00093  -0.00466   0.01835   0.01844   3.62133
   Z29       -0.42685  -0.00003  -0.00719   0.03579   0.04147  -0.38538
   X30        5.46227   0.00115  -0.00529   0.03652   0.02892   5.49119
   Y30        1.09738   0.00091  -0.00234   0.00146   0.00115   1.09852
   Z30        0.64426  -0.00088  -0.00050  -0.01495  -0.00686   0.63741
   X31        0.64555   0.00122   0.00123   0.00027  -0.00099   0.64456
   Y31        1.61424   0.00029  -0.00583   0.03120   0.03062   1.64486
   Z31       -0.44484   0.00070  -0.01579   0.09613   0.09159  -0.35325
   X32        0.63483   0.00166  -0.00422   0.04224   0.03699   0.67181
   Y32        5.63693  -0.00099  -0.00610   0.02046   0.02037   5.65730
   Z32       -1.11475   0.00074  -0.01142   0.02997   0.03411  -1.08065
   X33        1.66013   0.00055  -0.00627   0.06551   0.05887   1.71900
   Y33        7.12627   0.00040  -0.00520   0.00664   0.00698   7.13325
   Z33       -1.06101   0.00011  -0.00876  -0.01006  -0.00210  -1.06311
   X34        6.50026   0.00035  -0.00673   0.06367   0.05518   6.55544
   Y34        0.84222  -0.00006  -0.00322   0.01131   0.00797   0.85019
   Z34        2.22003  -0.00005   0.00030  -0.02968  -0.02151   2.19852
   X35        6.62251  -0.00122  -0.00166   0.00624   0.00147   6.62398
   Y35        0.74569   0.00024   0.00361  -0.02154  -0.01478   0.73091
   Z35       -0.83466   0.00129   0.00181  -0.03425  -0.02473  -0.85939
         Item               Value     Threshold  Converged?
 Maximum Force            0.024139     0.000450     NO 
 RMS     Force            0.003620     0.000300     NO 
 Maximum Displacement     0.170742     0.001800     NO 
 RMS     Displacement     0.044492     0.001200     NO 
 Predicted change in Energy=-1.925646D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 16:31:11 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.110854   -1.754034   -0.346568
      2          6           0       -2.784577   -1.593520    0.373167
      3          1           0       -4.877826   -1.202231    0.185012
      4          1           0       -4.422414   -2.792236   -0.345568
      5          1           0       -4.065019   -1.394818   -1.369555
      6          1           0       -2.841508   -2.020799    1.368505
      7          6           0        3.330222    2.894263   -0.523232
      8          6           0        2.415055    1.966421    0.271115
      9          1           0        3.398511    2.591916   -1.566536
     10          1           0        4.322290    2.864761   -0.084446
     11          1           0        3.000928    3.928108   -0.472816
     12          1           0        2.336936    2.344319    1.292303
     13         29           0        1.390970   -0.818472    0.201316
     14         17           0        2.569110   -2.678224    0.625679
     15          8           0        0.569948   -0.400384    2.456913
     16          8           0        1.785437   -0.798869   -2.081836
     17          1           0        2.231012   -1.570684   -2.412499
     18          1           0        1.035261   -0.667869   -2.660841
     19          1           0       -0.028240   -0.952826    2.973593
     20          1           0        0.278903    0.493924    2.557616
     21          7           0       -2.458053   -0.151387    0.551458
     22          6           0       -1.573412   -2.251682   -0.272560
     23          8           0       -0.479741   -1.770883   -0.173062
     24          8           0       -1.736223   -3.374773   -0.891747
     25          1           0       -2.664386   -3.643210   -1.012688
     26          1           0       -2.967319    0.245715    1.331432
     27          1           0       -2.690053    0.393276   -0.273654
     28          1           0       -1.462839   -0.018804    0.717821
     29          6           0        0.970810    1.916326   -0.203935
     30          7           0        2.905811    0.581314    0.337301
     31          8           0        0.341087    0.870421   -0.186933
     32          8           0        0.355509    2.993717   -0.571853
     33          1           0        0.909655    3.774753   -0.562574
     34          1           0        3.468987    0.449900    1.163407
     35          1           0        3.505261    0.386780   -0.454768
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517496   0.000000
     3  H    1.084117   2.137802   0.000000
     4  H    1.083943   2.153139   1.736961   0.000000
     5  H    1.085191   2.171657   1.764772   1.768914   0.000000
     6  H    2.150320   1.084668   2.493451   2.456099   3.063625
     7  C    8.775392   7.637703   9.200811   9.616195   8.590813
     8  C    7.537294   6.302362   7.951973   8.353208   7.482050
     9  H    8.761631   7.714331   9.271527   9.573230   8.463872
    10  H    9.618726   8.401978  10.062562  10.418236   9.494338
    11  H    9.103853   8.042148   9.424854  10.014251   8.891867
    12  H    7.813860   6.525434   8.115226   8.646134   7.877288
    13  Cu   5.607631   4.250345   6.280553   6.163624   5.706806
    14  Cl   6.813319   5.468301   7.604577   7.059584   7.045549
    15  O    5.621546   4.125338   5.956738   6.204718   6.092099
    16  O    6.220109   5.248194   7.049849   6.747263   5.923710
    17  H    6.672404   5.737299   7.577493   7.073364   6.384252
    18  H    5.746140   4.965199   6.583997   6.297590   5.311190
    19  H    5.322888   3.843188   5.599720   5.805947   5.945912
    20  H    5.723423   4.302808   5.924360   6.428819   6.153022
    21  N    2.471169   1.489347   2.663429   3.411370   2.796202
    22  C    2.586841   1.522190   3.497123   2.900749   2.854071
    23  O    3.635296   2.375310   4.449127   4.076468   3.798321
    24  O    2.926241   2.423203   3.968503   2.802370   3.093835
    25  H    2.470824   2.477149   3.506021   2.063945   2.672900
    26  H    2.849974   2.081934   2.657228   3.762814   3.345388
    27  H    2.575837   2.091572   2.746337   3.626808   2.507750
    28  H    3.340050   2.084589   3.653289   4.193067   3.608586
    29  C    6.270184   5.172524   6.639519   7.160830   6.138560
    30  N    7.426649   6.091938   7.986815   8.096297   7.443851
    31  O    5.170399   4.019266   5.627724   6.010920   5.093493
    32  O    6.522292   5.638790   6.750304   7.507130   6.279859
    33  H    7.471256   6.583413   7.669693   8.461879   7.219630
    34  H    8.036875   6.626245   8.564816   8.663871   8.159665
    35  H    7.912017   6.645987   8.556309   8.542020   7.830713
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.113369   0.000000
     8  C    6.688321   1.526240   0.000000
     9  H    8.296351   1.088376   2.176095   0.000000
    10  H    8.792028   1.085173   2.137986   1.767597   0.000000
    11  H    8.538970   1.086191   2.178279   1.771922   1.739981
    12  H    6.773208   2.141313   1.091666   3.059609   2.471422
    13  Cu   4.552119   4.250891   2.968038   4.334313   4.715983
    14  Cl   5.500798   5.740375   4.660705   5.767849   5.856842
    15  O    3.930446   5.230208   3.712668   5.756976   5.585674
    16  O    5.899710   4.295909   3.685054   3.790114   4.883377
    17  H    6.342638   4.971252   4.443734   4.405218   5.428300
    18  H    5.752859   4.746051   4.176084   4.172367   5.470085
    19  H    3.410476   6.189276   4.668520   6.702282   6.546196
    20  H    4.180285   4.956188   3.458248   5.580516   5.380551
    21  N    2.075886   6.628354   5.320797   6.805216   7.448126
    22  C    2.086736   7.112609   5.830595   7.060795   7.808500
    23  O    2.831401   6.033409   4.748113   6.001385   6.675069
    24  O    2.857208   8.068797   6.863942   7.900773   8.734363
    25  H    2.886809   8.883324   7.675730   8.714486   9.593172
    26  H    2.270305   7.079097   5.749352   7.377444   7.874167
    27  H    2.923590   6.523874   5.369700   6.601225   7.437538
    28  H    2.516366   5.744528   4.379352   5.972175   6.513546
    29  C    5.701516   2.573934   1.521192   2.864757   3.485143
    30  N    6.392656   2.504072   1.470967   2.812449   2.720002
    31  O    4.572466   3.625460   2.390056   3.770238   4.453972
    32  O    6.255499   2.976772   2.451053   3.226562   3.998693
    33  H    7.168592   2.576035   2.496264   2.932823   3.564094
    34  H    6.780027   2.973032   2.051047   3.470704   2.849002
    35  H    7.028673   2.514517   2.052004   2.471851   2.635348
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.462705   0.000000
    13  Cu   5.057316   3.476831   0.000000
    14  Cl   6.710945   5.071906   2.242046   0.000000
    15  O    5.764445   3.465828   2.436512   3.540991   0.000000
    16  O    5.139132   4.644200   2.317061   3.387736   4.715554
    17  H    5.881485   5.391107   2.846669   3.251382   5.276354
    18  H    5.456584   5.137605   2.888106   4.146738   5.145821
    19  H    6.699038   4.392261   3.117327   3.903322   0.964354
    20  H    5.327904   3.043104   2.917401   4.363479   0.945852
    21  N    6.891437   5.456128   3.922064   5.626969   3.586301
    22  C    7.691196   6.234007   3.326591   4.260194   3.933359
    23  O    6.684565   5.197678   2.132324   3.279748   3.145931
    24  O    8.714825   7.353143   4.184352   4.617754   5.037751
    25  H    9.471648   8.134907   5.089093   5.568207   5.745865
    26  H    7.241223   5.704454   4.626483   6.300758   3.767812
    27  H    6.702385   5.615105   4.283536   6.156436   4.325910
    28  H    6.076261   4.511393   3.008400   4.830902   2.702270
    29  C    2.870704   2.070798   2.796406   4.934847   3.550768
    30  N    3.444759   2.084187   2.067035   3.289547   3.303444
    31  O    4.062750   2.888586   2.026167   4.268173   2.942320
    32  O    2.807337   2.796935   4.025265   6.205241   4.554045
    33  H    2.098809   2.742962   4.681123   6.768061   5.163766
    34  H    3.872239   2.210651   2.617736   3.299105   3.286422
    35  H    3.577105   2.872142   2.520577   3.382011   4.208750
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.950565   0.000000
    18  H    0.956646   1.518739   0.000000
    19  H    5.373126   5.873326   5.740999   0.000000
    20  H    5.046333   5.724979   5.399457   1.536378   0.000000
    21  N    5.035939   5.725974   4.773768   3.523214   3.454277
    22  C    4.082403   4.417776   3.875245   3.822576   4.356526
    23  O    3.117573   3.521838   3.114629   3.282455   3.627878
    24  O    4.522575   4.615884   4.258891   4.870717   5.561084
    25  H    5.388347   5.497251   5.025580   5.484329   6.206924
    26  H    5.943925   6.658752   5.726563   3.573706   3.478950
    27  H    4.971996   5.713902   4.550017   4.409290   4.103769
    28  H    4.358655   5.084464   4.251723   2.831779   2.584841
    29  C    3.400355   4.315682   3.566315   4.396227   3.182472
    30  N    3.002060   3.556382   3.748102   4.232290   3.440651
    31  O    2.909181   3.805780   2.994734   3.667363   2.770951
    32  O    4.325327   5.266806   4.270029   5.319083   4.006046
    33  H    4.898282   5.808779   4.914813   5.977803   4.571354
    34  H    3.863336   4.289808   4.668758   4.180312   3.481723
    35  H    2.647812   3.047637   3.475621   5.102336   4.415351
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.423393   0.000000
    23  O    2.657333   1.198826   0.000000
    24  O    3.604732   1.292762   2.160490   0.000000
    25  H    3.831703   1.916864   2.997208   0.973741   0.000000
    26  H    1.012621   3.279140   3.538109   4.423353   4.550868
    27  H    1.015524   2.871009   3.095025   3.935736   4.103663
    28  H    1.017697   2.445163   2.197711   3.732020   4.192219
    29  C    4.074698   4.883653   3.962394   5.983047   6.691575
    30  N    5.417911   5.334907   4.153946   6.221709   7.120124
    31  O    3.069935   3.663354   2.765942   4.778457   5.485217
    32  O    4.366880   5.596831   4.853668   6.710837   7.304992
    33  H    5.291229   6.524389   5.730290   7.630514   8.246366
    34  H    5.988810   5.897994   4.723398   6.778348   7.688122
    35  H    6.071510   5.726046   4.540387   6.466328   7.390308
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635528   0.000000
    28  H    1.646193   1.630609   0.000000
    29  C    4.545015   3.965660   3.242994   0.000000
    30  N    5.966119   5.632256   4.426063   2.412348   0.000000
    31  O    3.693405   3.069690   2.205323   1.220966   2.633669
    32  O    4.713300   4.015801   3.747656   1.294113   3.626332
    33  H    5.574254   4.947298   4.653946   1.893704   3.872011
    34  H    6.441736   6.324723   4.974046   3.203267   1.008409
    35  H    6.716004   6.197964   5.120691   2.970837   1.012204
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.157952   0.000000
    33  H    2.983207   0.957696   0.000000
    34  H    3.432786   4.379027   4.536942   0.000000
    35  H    3.212109   4.090326   4.269327   1.619812   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.23D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.535372   -1.561752   -0.285812
      2          6           0        3.349580   -0.899275    0.390808
      3          1           0        4.856846   -2.412808    0.303822
      4          1           0        5.378506   -0.881951   -0.329723
      5          1           0        4.295280   -1.899863   -1.288646
      6          1           0        3.637256   -0.513188    1.362756
      7          6           0       -4.230673   -1.212256   -0.490280
      8          6           0       -2.951906   -0.910491    0.286317
      9          1           0       -4.115920   -0.994139   -1.550383
     10          1           0       -5.033197   -0.600139   -0.091696
     11          1           0       -4.542337   -2.245915   -0.371005
     12          1           0       -3.101174   -1.197846    1.328853
     13         29           0       -0.534745    0.802141    0.103351
     14         17           0       -0.457918    3.025665    0.380493
     15          8           0       -0.093993    0.145444    2.407929
     16          8           0       -0.870378    0.856282   -2.188633
     17          1           0       -0.802459    1.720946   -2.577629
     18          1           0       -0.324757    0.287445   -2.730753
     19          1           0        0.711364    0.298013    2.915964
     20          1           0       -0.358505   -0.748396    2.568306
     21          7           0        2.266039   -1.891448    0.635114
     22          6           0        2.721495    0.281924   -0.335374
     23          8           0        1.547253    0.508351   -0.251299
     24          8           0        3.490036    1.074165   -1.008377
     25          1           0        4.407807    0.764586   -1.108522
     26          1           0        2.461966   -2.453442    1.454368
     27          1           0        2.150550   -2.525603   -0.149615
     28          1           0        1.369567   -1.429187    0.770616
     29          6           0       -1.731163   -1.714077   -0.135654
     30          7           0       -2.575343    0.511179    0.258072
     31          8           0       -0.621038   -1.206024   -0.151955
     32          8           0       -1.831102   -2.972476   -0.420562
     33          1           0       -2.729363   -3.303164   -0.389645
     34          1           0       -2.966475    0.991489    1.053814
     35          1           0       -2.960038    0.956294   -0.565603
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4963158      0.2821586      0.2194675
 Leave Link  202 at Tue Mar  9 16:31:11 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.7915722991 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2656
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       7.12%
 GePol: Cavity surface area                          =    353.103 Ang**2
 GePol: Cavity volume                                =    367.699 Ang**3
 Leave Link  301 at Tue Mar  9 16:31:11 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.10D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   540   540   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 16:31:15 2021, MaxMem=   805306368 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 16:31:15 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.001487   -0.001515    0.000753 Ang=   0.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77280266908    
 Leave Link  401 at Tue Mar  9 16:31:40 2021, MaxMem=   805306368 cpu:        48.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21163008.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2640.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.74D-15 for   1902   1111.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2630.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.35D-11 for   2199   2173.
 E= -2901.17997018411    
 DIIS: error= 1.59D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.17997018411     IErMin= 1 ErrMin= 1.59D-03
 ErrMax= 1.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 2.00D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.428 Goal=   None    Shift=    0.000
 Gap=     0.427 Goal=   None    Shift=    0.000
 GapD=    0.427 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.54D-04 MaxDP=5.67D-02              OVMax= 1.22D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.54D-04    CP:  9.98D-01
 E= -2901.18595063154     Delta-E=       -0.005980447428 Rises=F Damp=F
 DIIS: error= 3.30D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18595063154     IErMin= 2 ErrMin= 3.30D-04
 ErrMax= 3.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-04 BMatP= 2.00D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
 Coeff-Com: -0.774D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.772D-01 0.108D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.22D-05 MaxDP=5.51D-03 DE=-5.98D-03 OVMax= 3.15D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.67D-05    CP:  9.98D-01  1.07D+00
 E= -2901.18613460649     Delta-E=       -0.000183974948 Rises=F Damp=F
 DIIS: error= 2.67D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18613460649     IErMin= 3 ErrMin= 2.67D-04
 ErrMax= 2.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 7.36D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03
 Coeff-Com: -0.613D-01 0.492D+00 0.569D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.612D-01 0.491D+00 0.570D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.35D-05 MaxDP=1.34D-03 DE=-1.84D-04 OVMax= 1.29D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  9.98D-01  1.08D+00  8.28D-01
 E= -2901.18620916126     Delta-E=       -0.000074554769 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18620916126     IErMin= 4 ErrMin= 1.60D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 4.37D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
 Coeff-Com: -0.677D-02 0.569D-02 0.162D+00 0.839D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.676D-02 0.568D-02 0.162D+00 0.840D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.83D-06 MaxDP=4.82D-04 DE=-7.46D-05 OVMax= 6.33D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.94D-06    CP:  9.98D-01  1.08D+00  8.85D-01  9.96D-01
 E= -2901.18621611799     Delta-E=       -0.000006956738 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18621611799     IErMin= 5 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 2.11D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
 Coeff-Com:  0.163D-02-0.319D-01 0.164D-01 0.282D+00 0.731D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.163D-02-0.318D-01 0.164D-01 0.282D+00 0.732D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.14D-06 MaxDP=1.67D-04 DE=-6.96D-06 OVMax= 5.01D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.84D-06    CP:  9.98D-01  1.07D+00  8.98D-01  1.04D+00  9.94D-01
 E= -2901.18621846486     Delta-E=       -0.000002346862 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18621846486     IErMin= 6 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 3.45D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com:  0.224D-02-0.188D-01-0.247D-01-0.210D-01 0.382D+00 0.681D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.223D-02-0.188D-01-0.247D-01-0.210D-01 0.381D+00 0.681D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=1.72D-04 DE=-2.35D-06 OVMax= 4.92D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  9.98D-01  1.07D+00  9.02D-01  1.06D+00  1.09D+00
                    CP:  1.22D+00
 E= -2901.18622043897     Delta-E=       -0.000001974112 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18622043897     IErMin= 7 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.01D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com: -0.585D-03 0.129D-01-0.817D-02-0.118D+00-0.279D+00 0.140D-01
 Coeff-Com:  0.138D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.585D-03 0.128D-01-0.816D-02-0.118D+00-0.279D+00 0.139D-01
 Coeff:      0.138D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.28D-06 MaxDP=3.00D-04 DE=-1.97D-06 OVMax= 9.41D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  9.98D-01  1.07D+00  9.02D-01  1.08D+00  1.22D+00
                    CP:  1.92D+00  2.10D+00
 E= -2901.18622364014     Delta-E=       -0.000003201171 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18622364014     IErMin= 8 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 1.23D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com: -0.302D-02 0.319D-01 0.226D-01-0.620D-01-0.656D+00-0.760D+00
 Coeff-Com:  0.100D+01 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.302D-02 0.318D-01 0.226D-01-0.620D-01-0.655D+00-0.759D+00
 Coeff:      0.100D+01 0.142D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.01D-06 MaxDP=5.63D-04 DE=-3.20D-06 OVMax= 1.76D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.53D-06    CP:  9.98D-01  1.07D+00  9.00D-01  1.10D+00  1.41D+00
                    CP:  3.00D+00  3.00D+00  2.90D+00
 E= -2901.18622843448     Delta-E=       -0.000004794342 Rises=F Damp=F
 DIIS: error= 7.96D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18622843448     IErMin= 9 ErrMin= 7.96D-05
 ErrMax= 7.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 1.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-02 0.618D-02 0.205D-01 0.796D-01-0.103D+00-0.476D+00
 Coeff-Com: -0.902D+00 0.925D+00 0.145D+01
 Coeff:     -0.123D-02 0.618D-02 0.205D-01 0.796D-01-0.103D+00-0.476D+00
 Coeff:     -0.902D+00 0.925D+00 0.145D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.41D-06 MaxDP=7.83D-04 DE=-4.79D-06 OVMax= 2.45D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.60D-06    CP:  9.98D-01  1.07D+00  8.98D-01  1.12D+00  1.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18623262778     Delta-E=       -0.000004193299 Rises=F Damp=F
 DIIS: error= 3.34D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18623262778     IErMin=10 ErrMin= 3.34D-05
 ErrMax= 3.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-07 BMatP= 6.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-02-0.177D-01-0.201D-02 0.939D-01 0.371D+00 0.187D+00
 Coeff-Com: -0.120D+01-0.408D+00 0.944D+00 0.103D+01
 Coeff:      0.120D-02-0.177D-01-0.201D-02 0.939D-01 0.371D+00 0.187D+00
 Coeff:     -0.120D+01-0.408D+00 0.944D+00 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.32D-06 MaxDP=5.90D-04 DE=-4.19D-06 OVMax= 1.86D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.82D-06    CP:  9.98D-01  1.07D+00  8.97D-01  1.14D+00  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2901.18623396950     Delta-E=       -0.000001341720 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18623396950     IErMin=11 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 2.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-03-0.424D-02-0.268D-02 0.859D-02 0.799D-01 0.737D-01
 Coeff-Com: -0.688D-01-0.217D+00 0.114D-01 0.149D+00 0.970D+00
 Coeff:      0.380D-03-0.424D-02-0.268D-02 0.859D-02 0.799D-01 0.737D-01
 Coeff:     -0.688D-01-0.217D+00 0.114D-01 0.149D+00 0.970D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.20D-04 DE=-1.34D-06 OVMax= 3.49D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.02D-07    CP:  9.98D-01  1.07D+00  8.97D-01  1.15D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.21D+00
 E= -2901.18623407919     Delta-E=       -0.000000109690 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18623407919     IErMin=12 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 4.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-03 0.353D-02-0.195D-03-0.227D-01-0.777D-01-0.349D-01
 Coeff-Com:  0.321D+00 0.339D-01-0.244D+00-0.261D+00 0.331D+00 0.952D+00
 Coeff:     -0.206D-03 0.353D-02-0.195D-03-0.227D-01-0.777D-01-0.349D-01
 Coeff:      0.321D+00 0.339D-01-0.244D+00-0.261D+00 0.331D+00 0.952D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.06D-07 MaxDP=7.29D-05 DE=-1.10D-07 OVMax= 1.82D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.63D-07    CP:  9.98D-01  1.07D+00  8.96D-01  1.15D+00  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.30D+00  1.64D+00
 E= -2901.18623414203     Delta-E=       -0.000000062843 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18623414203     IErMin=13 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 2.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-03 0.157D-02 0.112D-02-0.108D-02-0.228D-01-0.288D-01
 Coeff-Com: -0.160D-01 0.847D-01 0.463D-01-0.397D-01-0.510D+00-0.120D+00
 Coeff-Com:  0.161D+01
 Coeff:     -0.154D-03 0.157D-02 0.112D-02-0.108D-02-0.228D-01-0.288D-01
 Coeff:     -0.160D-01 0.847D-01 0.463D-01-0.397D-01-0.510D+00-0.120D+00
 Coeff:      0.161D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.83D-07 MaxDP=8.86D-05 DE=-6.28D-08 OVMax= 2.10D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  9.98D-01  1.07D+00  8.96D-01  1.15D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.38D+00  2.54D+00  2.37D+00
 E= -2901.18623421867     Delta-E=       -0.000000076636 Rises=F Damp=F
 DIIS: error= 8.75D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18623421867     IErMin=14 ErrMin= 8.75D-06
 ErrMax= 8.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-03-0.367D-02-0.184D-04 0.239D-01 0.836D-01 0.423D-01
 Coeff-Com: -0.360D+00-0.139D-01 0.244D+00 0.307D+00-0.397D+00-0.126D+01
 Coeff-Com: -0.651D-01 0.240D+01
 Coeff:      0.207D-03-0.367D-02-0.184D-04 0.239D-01 0.836D-01 0.423D-01
 Coeff:     -0.360D+00-0.139D-01 0.244D+00 0.307D+00-0.397D+00-0.126D+01
 Coeff:     -0.651D-01 0.240D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=1.92D-04 DE=-7.66D-08 OVMax= 4.68D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.39D-07    CP:  9.98D-01  1.07D+00  8.95D-01  1.15D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18623434488     Delta-E=       -0.000000126205 Rises=F Damp=F
 DIIS: error= 5.69D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18623434488     IErMin=15 ErrMin= 5.69D-06
 ErrMax= 5.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-03-0.239D-02-0.634D-03 0.102D-01 0.443D-01 0.361D-01
 Coeff-Com: -0.138D+00-0.347D-01 0.449D-01 0.159D+00 0.163D+00-0.584D+00
 Coeff-Com: -0.118D+01 0.128D+01 0.120D+01
 Coeff:      0.171D-03-0.239D-02-0.634D-03 0.102D-01 0.443D-01 0.361D-01
 Coeff:     -0.138D+00-0.347D-01 0.449D-01 0.159D+00 0.163D+00-0.584D+00
 Coeff:     -0.118D+01 0.128D+01 0.120D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=1.66D-04 DE=-1.26D-07 OVMax= 4.12D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.62D-07    CP:  9.98D-01  1.07D+00  8.94D-01  1.16D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2901.18623440189     Delta-E=       -0.000000057011 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18623440189     IErMin=16 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 7.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-05 0.362D-03-0.145D-03-0.378D-02-0.122D-01-0.140D-02
 Coeff-Com:  0.696D-01-0.313D-02-0.722D-01-0.425D-01 0.204D+00 0.188D+00
 Coeff-Com: -0.440D+00-0.343D+00 0.502D+00 0.954D+00
 Coeff:     -0.789D-05 0.362D-03-0.145D-03-0.378D-02-0.122D-01-0.140D-02
 Coeff:      0.696D-01-0.313D-02-0.722D-01-0.425D-01 0.204D+00 0.188D+00
 Coeff:     -0.440D+00-0.343D+00 0.502D+00 0.954D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.48D-07 MaxDP=7.24D-05 DE=-5.70D-08 OVMax= 1.87D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  9.98D-01  1.07D+00  8.94D-01  1.16D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.57D+00
                    CP:  1.46D+00
 E= -2901.18623441218     Delta-E=       -0.000000010289 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18623441218     IErMin=17 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-10 BMatP= 2.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-04 0.644D-03 0.729D-04-0.347D-02-0.142D-01-0.788D-02
 Coeff-Com:  0.539D-01 0.854D-02-0.392D-01-0.481D-01 0.454D-01 0.213D+00
 Coeff-Com:  0.108D+00-0.449D+00-0.987D-01 0.384D+00 0.847D+00
 Coeff:     -0.398D-04 0.644D-03 0.729D-04-0.347D-02-0.142D-01-0.788D-02
 Coeff:      0.539D-01 0.854D-02-0.392D-01-0.481D-01 0.454D-01 0.213D+00
 Coeff:      0.108D+00-0.449D+00-0.987D-01 0.384D+00 0.847D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=2.05D-05 DE=-1.03D-08 OVMax= 5.76D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.36D-08    CP:  9.98D-01  1.07D+00  8.94D-01  1.16D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.61D+00  1.39D+00
 E= -2901.18623441369     Delta-E=       -0.000000001513 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18623441369     IErMin=18 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 7.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.588D-06-0.483D-04 0.135D-05 0.572D-03 0.177D-02 0.148D-02
 Coeff-Com: -0.159D-01 0.499D-02 0.100D-01 0.920D-02-0.429D-01-0.204D-01
 Coeff-Com:  0.128D+00 0.396D-01-0.162D+00-0.245D+00 0.877D-01 0.120D+01
 Coeff:      0.588D-06-0.483D-04 0.135D-05 0.572D-03 0.177D-02 0.148D-02
 Coeff:     -0.159D-01 0.499D-02 0.100D-01 0.920D-02-0.429D-01-0.204D-01
 Coeff:      0.128D+00 0.396D-01-0.162D+00-0.245D+00 0.877D-01 0.120D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.04D-08 MaxDP=9.56D-06 DE=-1.51D-09 OVMax= 2.90D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  9.98D-01  1.07D+00  8.94D-01  1.16D+00  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.68D+00  1.74D+00  1.68D+00
 E= -2901.18623441460     Delta-E=       -0.000000000913 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18623441460     IErMin=19 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 3.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04-0.237D-03-0.181D-04 0.134D-02 0.538D-02 0.282D-02
 Coeff-Com: -0.211D-01-0.195D-02 0.152D-01 0.185D-01-0.240D-01-0.946D-01
 Coeff-Com: -0.328D-01 0.205D+00 0.253D-01-0.203D+00-0.375D+00 0.168D+00
 Coeff-Com:  0.131D+01
 Coeff:      0.140D-04-0.237D-03-0.181D-04 0.134D-02 0.538D-02 0.282D-02
 Coeff:     -0.211D-01-0.195D-02 0.152D-01 0.185D-01-0.240D-01-0.946D-01
 Coeff:     -0.328D-01 0.205D+00 0.253D-01-0.203D+00-0.375D+00 0.168D+00
 Coeff:      0.131D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.83D-08 MaxDP=6.13D-06 DE=-9.13D-10 OVMax= 2.09D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.43D-08    CP:  9.98D-01  1.07D+00  8.94D-01  1.16D+00  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.72D+00  1.98D+00  2.22D+00  2.02D+00
 E= -2901.18623441531     Delta-E=       -0.000000000708 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18623441531     IErMin=20 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-05-0.363D-04 0.792D-05 0.599D-04 0.699D-03-0.168D-02
 Coeff-Com:  0.798D-02-0.778D-02 0.604D-03-0.338D-02 0.236D-01-0.197D-01
 Coeff-Com: -0.106D+00 0.412D-01 0.132D+00 0.124D+00-0.180D+00-0.862D+00
 Coeff-Com:  0.392D+00 0.146D+01
 Coeff:      0.360D-05-0.363D-04 0.792D-05 0.599D-04 0.699D-03-0.168D-02
 Coeff:      0.798D-02-0.778D-02 0.604D-03-0.338D-02 0.236D-01-0.197D-01
 Coeff:     -0.106D+00 0.412D-01 0.132D+00 0.124D+00-0.180D+00-0.862D+00
 Coeff:      0.392D+00 0.146D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.96D-08 MaxDP=8.49D-06 DE=-7.08D-10 OVMax= 2.49D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18623441629     Delta-E=       -0.000000000977 Rises=F Damp=F
 DIIS: error= 7.87D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18623441629     IErMin=20 ErrMin= 7.87D-07
 ErrMax= 7.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.509D-04-0.393D-04-0.446D-03-0.125D-02-0.575D-03 0.722D-02
 Coeff-Com: -0.267D-02-0.290D-02-0.835D-02 0.148D-01 0.716D-01 0.506D-01
 Coeff-Com: -0.171D+00-0.526D-01 0.132D+00 0.382D+00 0.132D+00-0.142D+01
 Coeff-Com: -0.492D+00 0.236D+01
 Coeff:      0.509D-04-0.393D-04-0.446D-03-0.125D-02-0.575D-03 0.722D-02
 Coeff:     -0.267D-02-0.290D-02-0.835D-02 0.148D-01 0.716D-01 0.506D-01
 Coeff:     -0.171D+00-0.526D-01 0.132D+00 0.382D+00 0.132D+00-0.142D+01
 Coeff:     -0.492D+00 0.236D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.41D-05 DE=-9.77D-10 OVMax= 3.45D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00
 E= -2901.18623441686     Delta-E=       -0.000000000578 Rises=F Damp=F
 DIIS: error= 3.09D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18623441686     IErMin=20 ErrMin= 3.09D-07
 ErrMax= 3.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 8.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-04-0.447D-04-0.336D-03 0.127D-02-0.318D-02 0.370D-02
 Coeff-Com: -0.245D-02 0.126D-02-0.438D-02 0.186D-01 0.383D-01-0.382D-01
 Coeff-Com: -0.485D-01-0.270D-01 0.103D+00 0.275D+00-0.293D+00-0.532D+00
 Coeff-Com:  0.300D+00 0.121D+01
 Coeff:     -0.208D-04-0.447D-04-0.336D-03 0.127D-02-0.318D-02 0.370D-02
 Coeff:     -0.245D-02 0.126D-02-0.438D-02 0.186D-01 0.383D-01-0.382D-01
 Coeff:     -0.485D-01-0.270D-01 0.103D+00 0.275D+00-0.293D+00-0.532D+00
 Coeff:      0.300D+00 0.121D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.99D-08 MaxDP=5.93D-06 DE=-5.78D-10 OVMax= 1.53D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.37D-08    CP:  1.00D+00  1.41D+00
 E= -2901.18623441704     Delta-E=       -0.000000000180 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18623441704     IErMin=20 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-12 BMatP= 2.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-05-0.884D-04 0.339D-03-0.158D-02 0.229D-02-0.112D-02
 Coeff-Com:  0.194D-02-0.535D-02-0.171D-01-0.661D-02 0.436D-01 0.489D-02
 Coeff-Com: -0.468D-01-0.969D-01 0.194D-01 0.422D+00 0.272D-01-0.770D+00
 Coeff-Com:  0.310D+00 0.111D+01
 Coeff:     -0.242D-05-0.884D-04 0.339D-03-0.158D-02 0.229D-02-0.112D-02
 Coeff:      0.194D-02-0.535D-02-0.171D-01-0.661D-02 0.436D-01 0.489D-02
 Coeff:     -0.468D-01-0.969D-01 0.194D-01 0.422D+00 0.272D-01-0.770D+00
 Coeff:      0.310D+00 0.111D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.41D-08 MaxDP=2.59D-06 DE=-1.80D-10 OVMax= 7.62D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.00D-09    CP:  1.00D+00  1.59D+00  1.69D+00
 E= -2901.18623441701     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 9.16D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18623441704     IErMin=20 ErrMin= 9.16D-08
 ErrMax= 9.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 9.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.420D-03 0.115D-02-0.134D-02 0.828D-03-0.330D-03
 Coeff-Com:  0.105D-02-0.887D-02-0.125D-01 0.168D-01 0.157D-01 0.689D-02
 Coeff-Com: -0.398D-01-0.879D-01 0.145D+00 0.171D+00-0.199D+00-0.395D+00
 Coeff-Com:  0.214D+00 0.117D+01
 Coeff:      0.160D-03-0.420D-03 0.115D-02-0.134D-02 0.828D-03-0.330D-03
 Coeff:      0.105D-02-0.887D-02-0.125D-01 0.168D-01 0.157D-01 0.689D-02
 Coeff:     -0.398D-01-0.879D-01 0.145D+00 0.171D+00-0.199D+00-0.395D+00
 Coeff:      0.214D+00 0.117D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.09D-06 DE= 3.18D-11 OVMax= 3.94D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.16D-09    CP:  1.00D+00  1.67D+00  2.11D+00  1.64D+00
 E= -2901.18623441709     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 7.73D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18623441709     IErMin=20 ErrMin= 7.73D-08
 ErrMax= 7.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.653D-04 0.571D-03-0.530D-03-0.782D-04-0.484D-03 0.215D-02
 Coeff-Com:  0.326D-02-0.211D-02-0.791D-02 0.273D-02 0.134D-01 0.141D-01
 Coeff-Com: -0.294D-01-0.684D-01 0.323D-01 0.146D+00-0.146D+00-0.220D+00
 Coeff-Com:  0.185D+00 0.108D+01
 Coeff:     -0.653D-04 0.571D-03-0.530D-03-0.782D-04-0.484D-03 0.215D-02
 Coeff:      0.326D-02-0.211D-02-0.791D-02 0.273D-02 0.134D-01 0.141D-01
 Coeff:     -0.294D-01-0.684D-01 0.323D-01 0.146D+00-0.146D+00-0.220D+00
 Coeff:      0.185D+00 0.108D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.51D-09 MaxDP=3.72D-07 DE=-7.82D-11 OVMax= 1.57D-06

 Error on total polarization charges =  0.01218
 SCF Done:  E(UBHandHLYP) =  -2901.18623442     A.U. after   25 cycles
            NFock= 25  Conv=0.45D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896844769190D+03 PE=-1.078678959508D+04 EE= 3.021967019177D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 17:34:14 2021, MaxMem=   805306368 cpu:      7506.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 Leave Link  701 at Tue Mar  9 17:34:33 2021, MaxMem=   805306368 cpu:        35.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 17:34:33 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 17:39:26 2021, MaxMem=   805306368 cpu:       586.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.70847250D+00-7.63063321D+00 7.80805807D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000054567    0.000029911    0.000310729
      2        6          -0.000620444    0.000099950   -0.001299324
      3        1           0.000378160   -0.000596094   -0.000473128
      4        1          -0.000043559    0.000081568    0.000057130
      5        1           0.000445782   -0.000305717    0.000520071
      6        1          -0.000399329   -0.000252906    0.000434330
      7        6          -0.000931269   -0.000828585   -0.000789455
      8        6          -0.000590782    0.001286036    0.000242729
      9        1          -0.000669914    0.000613328    0.002603575
     10        1          -0.001463702   -0.000600151   -0.000544818
     11        1          -0.000037466   -0.001049022   -0.000619384
     12        1           0.000620086   -0.000927143   -0.002485994
     13       29           0.000048607    0.000020119   -0.000090576
     14       17          -0.000051502    0.000306693    0.000508681
     15        8          -0.003825260   -0.013427742   -0.002860899
     16        8          -0.005189002    0.002718894   -0.000373531
     17        1           0.002723573   -0.003702524   -0.000945865
     18        1           0.001951141    0.000513160    0.001167818
     19        1           0.007468442    0.006768492   -0.004733476
     20        1          -0.003811123    0.006673471    0.007556674
     21        7           0.000890818    0.000386574   -0.001103463
     22        6          -0.004457859    0.001539469    0.000572166
     23        8           0.005902887    0.004569929    0.002460039
     24        8          -0.015842657   -0.010917547   -0.006743193
     25        1           0.015364480    0.004587883    0.004098224
     26        1          -0.000667243    0.000715768    0.000920754
     27        1          -0.000005419    0.000033396   -0.000120857
     28        1          -0.000301684    0.000744822   -0.000490792
     29        6           0.000228019   -0.001107941    0.000070558
     30        7           0.000882187    0.000046045   -0.000200801
     31        8           0.002192684    0.001401868    0.000894975
     32        8           0.001383919    0.000311652    0.000562885
     33        1           0.000138973    0.000165710    0.000015495
     34        1          -0.000185738   -0.000111446   -0.000704422
     35        1          -0.001580372    0.000212079    0.001583144
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015842657 RMS     0.003558269
 Leave Link  716 at Tue Mar  9 17:39:27 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  31 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   30   31
 DE= -1.41D-04 DEPred=-1.93D-03 R= 7.31D-02
 Trust test= 7.31D-02 RLast= 4.56D-01 DXMaxT set to 2.52D-01
 ITU= -1  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0
 ITU=  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00084   0.00068   0.00088   0.00133   0.00171
     Eigenvalues ---    0.00196   0.00225   0.00244   0.00272   0.00374
     Eigenvalues ---    0.00397   0.00407   0.00429   0.00466   0.00542
     Eigenvalues ---    0.00608   0.00692   0.00792   0.00955   0.01023
     Eigenvalues ---    0.01246   0.01473   0.01619   0.01765   0.01866
     Eigenvalues ---    0.01913   0.02263   0.02697   0.02809   0.02975
     Eigenvalues ---    0.03153   0.03851   0.04175   0.04753   0.04976
     Eigenvalues ---    0.05063   0.05410   0.05531   0.05877   0.06549
     Eigenvalues ---    0.06948   0.07075   0.07230   0.07836   0.08542
     Eigenvalues ---    0.08671   0.08802   0.09651   0.10018   0.11212
     Eigenvalues ---    0.11446   0.12097   0.12710   0.13355   0.13994
     Eigenvalues ---    0.14831   0.15513   0.16152   0.17006   0.17180
     Eigenvalues ---    0.17782   0.18241   0.21134   0.21886   0.22722
     Eigenvalues ---    0.24771   0.26215   0.28591   0.28775   0.31132
     Eigenvalues ---    0.31970   0.34226   0.48647   0.52541   0.53480
     Eigenvalues ---    0.54644   0.72212   0.73498   0.80092   0.81655
     Eigenvalues ---    0.83601   0.86869   0.88375   0.90666   0.93648
     Eigenvalues ---    0.94539   0.96735   0.99530   0.99861   1.05785
     Eigenvalues ---    1.11998   1.14877   1.16342   1.24803   1.31198
     Eigenvalues ---    1.32114   1.62978   1.90776   1.98392
 Eigenvalue     1 is  -8.40D-04 should be greater than     0.000000 Eigenvector:
                          X27       X19       X15       Z17       X17
   1                    0.28664  -0.27678  -0.23223  -0.21379  -0.20451
                          X20       X21       X16       X26       X5
   1                   -0.20438   0.19151  -0.18697   0.18641   0.18427
 RFO step:  Lambda=-2.50598469D-03 EMin=-8.40046791D-04
 Quartic linear search produced a step of -0.45828.
 Maximum step size (   0.252) exceeded in Quadratic search.
    -- Step size scaled by   0.227
 TrRot= -0.000557  0.003423  0.000974 -2.011241  0.000697  2.010638
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.76839   0.00005   0.01662  -0.01992  -0.00567  -7.77406
    Y1       -3.31464   0.00003   0.02216  -0.03607  -0.00539  -3.32004
    Z1       -0.65492   0.00031   0.00198   0.00570   0.00426  -0.65066
    X2       -5.26209  -0.00062   0.01789  -0.01953  -0.00422  -5.26630
    Y2       -3.01132   0.00010   0.00049  -0.00238   0.00427  -3.00705
    Z2        0.70518  -0.00130   0.00104  -0.00164  -0.00309   0.70209
    X3       -9.21775   0.00038   0.02030  -0.02625  -0.00800  -9.22575
    Y3       -2.27189  -0.00060   0.01000  -0.03434  -0.01559  -2.28747
    Z3        0.34962  -0.00047   0.01842  -0.00463   0.01059   0.36021
    X4       -8.35715  -0.00004   0.01216  -0.00515   0.00346  -8.35369
    Y4       -5.27656   0.00008   0.02448  -0.04174  -0.00839  -5.28496
    Z4       -0.65303   0.00006  -0.02563   0.02820  -0.00227  -0.65530
    X5       -7.68177   0.00045   0.01754  -0.02809  -0.01193  -7.69370
    Y5       -2.63582  -0.00031   0.04782  -0.05631   0.00120  -2.63463
    Z5       -2.58808   0.00052   0.01215  -0.00205   0.00713  -2.58095
    X6       -5.36967  -0.00040   0.01431  -0.00241   0.00827  -5.36140
    Y6       -3.81876  -0.00025  -0.01043  -0.00170  -0.00710  -3.82586
    Z6        2.58610   0.00043  -0.00325  -0.00008  -0.00636   2.57974
    X7        6.29321  -0.00093  -0.01292   0.00299  -0.00690   6.28631
    Y7        5.46937  -0.00083   0.00573  -0.00656  -0.00057   5.46880
    Z7       -0.98876  -0.00079   0.01743  -0.02549  -0.00177  -0.99054
    X8        4.56379  -0.00059  -0.01913   0.00925  -0.00835   4.55544
    Y8        3.71600   0.00129  -0.00188   0.00389   0.00236   3.71836
    Z8        0.51233   0.00024   0.00333  -0.00767   0.00033   0.51266
    X9        6.42226  -0.00067  -0.00494  -0.01011  -0.01178   6.41048
    Y9        4.89801   0.00061   0.01390  -0.01709  -0.00176   4.89625
    Z9       -2.96032   0.00260   0.01534  -0.02312  -0.00181  -2.96214
   X10        8.16794  -0.00146  -0.01624   0.00815  -0.00534   8.16261
   Y10        5.41361  -0.00060   0.00387  -0.00615  -0.00367   5.40994
   Z10       -0.15958  -0.00054   0.02421  -0.03644  -0.00542  -0.16500
   X11        5.67093  -0.00004  -0.01531   0.00758  -0.00355   5.66739
   Y11        7.42305  -0.00105   0.00550  -0.00552   0.00055   7.42360
   Z11       -0.89349  -0.00062   0.02364  -0.03279  -0.00182  -0.89531
   X12        4.41617   0.00062  -0.03298   0.01706  -0.01452   4.40165
   Y12        4.43012  -0.00093  -0.00510   0.01249   0.00663   4.43675
   Z12        2.44210  -0.00249   0.00384  -0.01170  -0.00278   2.43932
   X13        2.62855   0.00005   0.01053  -0.00584   0.00309   2.63164
   Y13       -1.54669   0.00002  -0.00591   0.00437   0.00006  -1.54663
   Z13        0.38043  -0.00009  -0.02088   0.02040   0.00030   0.38073
   X14        4.85491  -0.00005   0.01737  -0.02667  -0.01327   4.84164
   Y14       -5.06111   0.00031   0.00830  -0.01235  -0.00430  -5.06541
   Z14        1.18236   0.00051   0.02405   0.00488   0.02815   1.21051
   X15        1.07705  -0.00383  -0.00535   0.04134   0.03358   1.11062
   Y15       -0.75662  -0.01343   0.00190  -0.04007  -0.03833  -0.79495
   Z15        4.64289  -0.00286  -0.01401  -0.01356  -0.02678   4.61612
   X16        3.37399  -0.00519  -0.00136   0.03101   0.02933   3.40331
   Y16       -1.50964   0.00272  -0.05044   0.00754  -0.03905  -1.54869
   Z16       -3.93410  -0.00037  -0.02025   0.01698  -0.00226  -3.93636
   X17        4.21600   0.00272  -0.05095   0.03722  -0.01478   4.20123
   Y17       -2.96816  -0.00370  -0.07825  -0.00197  -0.07647  -3.04464
   Z17       -4.55896  -0.00095  -0.02071   0.04933   0.02893  -4.53004
   X18        1.95636   0.00195   0.00224   0.03313   0.03555   1.99191
   Y18       -1.26209   0.00051   0.00084   0.00361   0.00984  -1.25225
   Z18       -5.02826   0.00117  -0.01377   0.00986  -0.00314  -5.03140
   X19       -0.05337   0.00747  -0.02993   0.06208   0.02884  -0.02452
   Y19       -1.80058   0.00677   0.03264  -0.04531  -0.01275  -1.81333
   Z19        5.61928  -0.00473  -0.03194  -0.00285  -0.03497   5.58430
   X20        0.52705  -0.00381   0.00870   0.03667   0.04393   0.57098
   Y20        0.93338   0.00667   0.03071  -0.03540  -0.00468   0.92870
   Z20        4.83319   0.00756   0.00531   0.02797   0.03501   4.86820
   X21       -4.64505   0.00089   0.03045  -0.05288  -0.02346  -4.66851
   Y21       -0.28608   0.00039  -0.00531   0.01021   0.01047  -0.27561
   Z21        1.04210  -0.00110   0.01572  -0.00590   0.00923   1.05133
   X22       -2.97332  -0.00446   0.00886  -0.00181   0.00410  -2.96922
   Y22       -4.25506   0.00154  -0.00279   0.02662   0.02938  -4.22569
   Z22       -0.51506   0.00057  -0.01073  -0.00653  -0.01984  -0.53490
   X23       -0.90658   0.00590   0.01833  -0.00829   0.00758  -0.89900
   Y23       -3.34648   0.00457  -0.01731   0.05356   0.04041  -3.30608
   Z23       -0.32704   0.00246   0.00410   0.02431   0.02704  -0.30000
   X24       -3.28099  -0.01584  -0.01334   0.02199   0.00481  -3.27618
   Y24       -6.37740  -0.01092   0.01154   0.03418   0.05224  -6.32516
   Z24       -1.68516  -0.00674  -0.04401  -0.04705  -0.09505  -1.78020
   X25       -5.03496   0.01536   0.00082   0.04238   0.03905  -4.99591
   Y25       -6.88467   0.00459   0.00844  -0.00420   0.01185  -6.87281
   Z25       -1.91370   0.00410   0.02996   0.01212   0.03725  -1.87646
   X26       -5.60742  -0.00067   0.03074  -0.05495  -0.02524  -5.63266
   Y26        0.46433   0.00072  -0.00709  -0.00309  -0.00496   0.45937
   Z26        2.51604   0.00092   0.01709   0.00181   0.01849   2.53453
   X27       -5.08346  -0.00001   0.03867  -0.07843  -0.03972  -5.12318
   Y27        0.74318   0.00003   0.00440   0.00662   0.01785   0.76103
   Z27       -0.51713  -0.00012   0.01974  -0.00374   0.01593  -0.50120
   X28       -2.76436  -0.00030   0.03060  -0.05130  -0.02167  -2.78604
   Y28       -0.03553   0.00074  -0.01580   0.03527   0.02372  -0.01181
   Z28        1.35649  -0.00049   0.01915  -0.01910   0.00019   1.35667
   X29        1.83457   0.00023  -0.01099   0.00858  -0.00067   1.83389
   Y29        3.62133  -0.00111  -0.00845   0.00516  -0.00072   3.62061
   Z29       -0.38538   0.00007  -0.01901   0.00264  -0.01257  -0.39795
   X30        5.49119   0.00088  -0.01325   0.00672  -0.00661   5.48457
   Y30        1.09852   0.00005  -0.00053   0.00366   0.00284   1.10137
   Z30        0.63741  -0.00020   0.00314   0.00232   0.00876   0.64616
   X31        0.64456   0.00219   0.00046   0.00919   0.01019   0.65475
   Y31        1.64486   0.00140  -0.01403   0.00817  -0.00258   1.64227
   Z31       -0.35325   0.00089  -0.04197   0.00819  -0.03158  -0.38484
   X32        0.67181   0.00138  -0.01695   0.01067  -0.00311   0.66871
   Y32        5.65730   0.00031  -0.00934   0.00649   0.00086   5.65817
   Z32       -1.08065   0.00056  -0.01563   0.00171  -0.00918  -1.08983
   X33        1.71900   0.00014  -0.02698   0.01375  -0.00916   1.70983
   Y33        7.13325   0.00017  -0.00320   0.00382   0.00369   7.13694
   Z33       -1.06311   0.00002   0.00096  -0.00392   0.00302  -1.06009
   X34        6.55544  -0.00019  -0.02529   0.01406  -0.01192   6.54351
   Y34        0.85019  -0.00011  -0.00365   0.01110   0.00553   0.85572
   Z34        2.19852  -0.00070   0.00986  -0.00149   0.01182   2.21034
   X35        6.62398  -0.00158  -0.00067  -0.00138  -0.00192   6.62207
   Y35        0.73091   0.00021   0.00677  -0.00418   0.00256   0.73347
   Z35       -0.85939   0.00158   0.01133  -0.00043   0.01431  -0.84508
         Item               Value     Threshold  Converged?
 Maximum Force            0.015843     0.000450     NO 
 RMS     Force            0.003558     0.000300     NO 
 Maximum Displacement     0.095046     0.001800     NO 
 RMS     Displacement     0.021283     0.001200     NO 
 Predicted change in Energy=-1.536528D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 17:39:28 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.113855   -1.756888   -0.344315
      2          6           0       -2.786809   -1.591262    0.371530
      3          1           0       -4.882057   -1.210478    0.190614
      4          1           0       -4.420581   -2.796678   -0.346772
      5          1           0       -4.071330   -1.394185   -1.365781
      6          1           0       -2.837133   -2.024557    1.365141
      7          6           0        3.326573    2.893964   -0.524170
      8          6           0        2.410635    1.967671    0.271289
      9          1           0        3.392277    2.590984   -1.567495
     10          1           0        4.319465    2.862819   -0.087316
     11          1           0        2.999052    3.928402   -0.473778
     12          1           0        2.329252    2.347827    1.290831
     13         29           0        1.392605   -0.818439    0.201474
     14         17           0        2.562086   -2.680502    0.640576
     15          8           0        0.587717   -0.420667    2.442743
     16          8           0        1.800956   -0.819531   -2.083030
     17          1           0        2.223194   -1.611152   -2.397192
     18          1           0        1.054074   -0.662661   -2.662501
     19          1           0       -0.012977   -0.959572    2.955086
     20          1           0        0.302150    0.491446    2.576140
     21          7           0       -2.470470   -0.145846    0.556340
     22          6           0       -1.571242   -2.236137   -0.283058
     23          8           0       -0.475731   -1.749500   -0.158755
     24          8           0       -1.733677   -3.347130   -0.942043
     25          1           0       -2.643721   -3.636937   -0.992978
     26          1           0       -2.980677    0.243090    1.341215
     27          1           0       -2.711069    0.402719   -0.265222
     28          1           0       -1.474307   -0.006252    0.717920
     29          6           0        0.970455    1.915946   -0.210584
     30          7           0        2.902311    0.582819    0.341936
     31          8           0        0.346479    0.869053   -0.203647
     32          8           0        0.353864    2.994174   -0.576711
     33          1           0        0.904806    3.776707   -0.560978
     34          1           0        3.462679    0.452829    1.169660
     35          1           0        3.504247    0.388133   -0.447197
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516879   0.000000
     3  H    1.083904   2.137240   0.000000
     4  H    1.084089   2.153648   1.737174   0.000000
     5  H    1.084783   2.169582   1.764481   1.768430   0.000000
     6  H    2.150328   1.085145   2.494785   2.456446   3.062442
     7  C    8.776260   7.634983   9.205377   9.614222   8.592176
     8  C    7.537923   6.299958   7.955532   8.351439   7.483177
     9  H    8.760262   7.709222   9.273979   9.568586   8.463315
    10  H    9.619181   8.399316  10.066629  10.415644   9.495368
    11  H    9.106741   8.040984   9.431935  10.014679   8.894712
    12  H    7.812555   6.521933   8.116341   8.643374   7.875766
    13  Cu   5.612458   4.253666   6.286907   6.164993   5.713349
    14  Cl   6.811113   5.465300   7.601230   7.053084   7.048566
    15  O    5.626541   4.128878   5.967773   6.205632   6.095844
    16  O    6.235925   5.260040   7.070004   6.755089   5.943771
    17  H    6.662862   5.724189   7.572442   7.053329   6.382156
    18  H    5.768779   4.981970   6.608935   6.315733   5.337263
    19  H    5.323436   3.842907   5.604748   5.805532   5.943821
    20  H    5.751971   4.328931   5.955106   6.454407   6.182368
    21  N    2.471306   1.491125   2.661382   3.412544   2.795649
    22  C    2.588111   1.523796   3.498263   2.904652   2.851598
    23  O    3.642861   2.376409   4.452900   4.085802   3.809395
    24  O    2.924276   2.432618   3.969948   2.806563   3.075413
    25  H    2.473185   2.463157   3.506956   2.069022   2.684583
    26  H    2.850442   2.083920   2.655558   3.763351   3.346344
    27  H    2.576426   2.094553   2.742879   3.628392   2.508068
    28  H    3.340702   2.086841   3.652530   4.195304   3.607311
    29  C    6.273580   5.172658   6.647359   7.161748   6.140931
    30  N    7.427769   6.090450   7.989693   8.094446   7.446912
    31  O    5.177831   4.025105   5.640699   6.015225   5.098023
    32  O    6.525880   5.638192   6.758902   7.508806   6.281932
    33  H    7.473592   6.581237   7.676242   8.462566   7.221340
    34  H    8.036096   6.623550   8.565030   8.660522   8.160956
    35  H    7.914998   6.645728   8.561102   8.541429   7.836442
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.108798   0.000000
     8  C    6.683821   1.526341   0.000000
     9  H    8.289097   1.088412   2.175608   0.000000
    10  H    8.787092   1.085194   2.138580   1.767626   0.000000
    11  H    8.537002   1.086219   2.178491   1.771871   1.740204
    12  H    6.768663   2.141762   1.091150   3.059278   2.474966
    13  Cu   4.549673   4.248379   2.967097   4.330370   4.711855
    14  Cl   5.486968   5.745933   4.665278   5.775237   5.860599
    15  O    3.932338   5.224049   3.707075   5.746096   5.577493
    16  O    5.903714   4.306692   3.699057   3.798644   4.887277
    17  H    6.319253   5.002172   4.468098   4.439943   5.454017
    18  H    5.763519   4.731415   4.167256   4.153605   5.451914
    19  H    3.411448   6.173132   4.652463   6.682511   6.529697
    20  H    4.201415   4.952893   3.455038   5.579127   5.371800
    21  N    2.078018   6.634278   5.326668   6.809752   7.454501
    22  C    2.088973   7.096806   5.816755   7.041832   7.793465
    23  O    2.823851   6.012720   4.725823   5.982127   6.653759
    24  O    2.879220   8.045620   6.847963   7.869422   8.714044
    25  H    2.863198   8.860973   7.652222   8.691970   9.568334
    26  H    2.272312   7.091417   5.760656   7.388352   7.886429
    27  H    2.926713   6.536549   5.382264   6.613264   7.450648
    28  H    2.519870   5.744779   4.380482   5.970963   6.515196
    29  C    5.701596   2.570243   1.519538   2.856940   3.482476
    30  N    6.386436   2.504302   1.471242   2.814023   2.718637
    31  O    4.579242   3.617175   2.386056   3.755265   4.446713
    32  O    6.256270   2.974861   2.450126   3.221206   3.997844
    33  H    7.167057   2.577896   2.496558   2.933689   3.566433
    34  H    6.772243   2.974344   2.051491   3.474001   2.849935
    35  H    7.022731   2.513300   2.051134   2.473895   2.630241
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.461848   0.000000
    13  Cu   5.056593   3.476959   0.000000
    14  Cl   6.716422   5.075543   2.242270   0.000000
    15  O    5.764984   3.467623   2.414405   3.500399   0.000000
    16  O    5.154415   4.657703   2.320714   3.385345   4.702517
    17  H    5.915076   5.411680   2.841010   3.238270   5.245666
    18  H    5.445301   5.130103   2.888118   4.154046   5.132209
    19  H    6.687430   4.381172   3.094828   3.866459   0.955901
    20  H    5.328034   3.034355   2.923000   4.349135   0.965036
    21  N    6.897558   5.458499   3.937214   5.635441   3.603686
    22  C    7.676294   6.221230   3.320998   4.258516   3.922630
    23  O    6.664227   5.172748   2.118330   3.276282   3.108780
    24  O    8.692028   7.343409   4.180377   4.626301   5.040816
    25  H    9.452238   8.109478   5.065824   5.539286   5.708832
    26  H    7.254852   5.712075   4.642354   6.305593   3.793069
    27  H    6.714121   5.622240   4.306875   6.175183   4.346612
    28  H    6.075573   4.509654   3.024161   4.842527   2.720055
    29  C    2.869574   2.070531   2.797295   4.938126   3.556177
    30  N    3.444949   2.084239   2.064573   3.294571   3.282944
    31  O    4.058168   2.889918   2.026359   4.268603   2.953804
    32  O    2.807205   2.794215   4.027477   6.209668   4.564311
    33  H    2.101543   2.738602   4.683444   6.773910   5.171154
    34  H    3.872395   2.211415   2.615093   3.302841   3.263302
    35  H    3.576231   2.870846   2.517067   3.389313   4.184742
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.950603   0.000000
    18  H    0.958242   1.528681   0.000000
    19  H    5.356546   5.837114   5.725735   0.000000
    20  H    5.066848   5.731087   5.416707   1.532435   0.000000
    21  N    5.066083   5.735935   4.801088   3.529222   3.489005
    22  C    4.076565   4.388383   3.876836   3.813579   4.373136
    23  O    3.122656   3.509122   3.128940   3.245634   3.620303
    24  O    4.492687   4.559376   4.235317   4.883529   5.590784
    25  H    5.374117   5.455500   5.030637   5.447597   6.201637
    26  H    5.976507   6.670395   5.755809   3.585836   3.516202
    27  H    5.015645   5.740028   4.588930   4.416551   4.142548
    28  H    4.385669   5.094226   4.272099   2.837115   2.618490
    29  C    3.417400   4.334861   3.559227   4.388304   3.200260
    30  N    3.009988   3.574567   3.740834   4.207901   3.429410
    31  O    2.915288   3.805932   2.982080   3.667516   2.805667
    32  O    4.348266   5.293162   4.267699   5.314157   4.025766
    33  H    4.923935   5.842846   4.913926   5.969704   4.582318
    34  H    3.867845   4.303345   4.661669   4.154853   3.459569
    35  H    2.652472   3.072575   3.466279   5.075698   4.405073
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.425390   0.000000
    23  O    2.657452   1.205160   0.000000
    24  O    3.610572   1.301903   2.179080   0.000000
    25  H    3.823365   1.901694   2.993079   0.956431   0.000000
    26  H    1.013712   3.281972   3.534838   4.433729   4.540551
    27  H    1.016748   2.874558   3.104854   3.933795   4.105239
    28  H    1.018790   2.446169   2.191947   3.739547   4.180499
    29  C    4.084008   4.868805   3.940766   5.962158   6.671500
    30  N    5.426204   5.324453   4.135404   6.211721   7.095548
    31  O    3.089142   3.650502   2.744971   4.759042   5.465188
    32  O    4.372687   5.581076   4.833773   6.686062   7.289062
    33  H    5.294082   6.508636   5.710222   7.606303   8.230479
    34  H    5.994733   5.889082   4.703830   6.775035   7.661025
    35  H    6.081896   5.716146   4.526909   6.452358   7.368621
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.636707   0.000000
    28  H    1.649187   1.631994   0.000000
    29  C    4.562671   3.980761   3.245585   0.000000
    30  N    5.976916   5.648992   4.432060   2.411342   0.000000
    31  O    3.721343   3.093519   2.220519   1.218761   2.629043
    32  O    4.729277   4.025727   3.744440   1.294917   3.626724
    33  H    5.585853   4.954373   4.648283   1.894602   3.873784
    34  H    6.449051   6.338498   4.978821   3.202650   1.007987
    35  H    6.728573   6.217997   5.128260   2.968215   1.011415
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.157630   0.000000
    33  H    2.982258   0.957153   0.000000
    34  H    3.430731   4.378695   4.537178   0.000000
    35  H    3.203452   4.090616   4.272291   1.618685   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.38D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.545341   -1.547721   -0.271397
      2          6           0        3.353249   -0.890724    0.398072
      3          1           0        4.872682   -2.391953    0.324396
      4          1           0        5.383393   -0.861762   -0.320170
      5          1           0        4.308258   -1.894338   -1.271599
      6          1           0        3.636506   -0.492165    1.366812
      7          6           0       -4.222347   -1.227803   -0.490573
      8          6           0       -2.945670   -0.921397    0.287841
      9          1           0       -4.104462   -1.013617   -1.551171
     10          1           0       -5.026938   -0.615154   -0.096947
     11          1           0       -4.532865   -2.261505   -0.368473
     12          1           0       -3.093913   -1.209715    1.329717
     13         29           0       -0.537743    0.802272    0.102057
     14         17           0       -0.459467    3.024961    0.387193
     15          8           0       -0.099738    0.178981    2.393130
     16          8           0       -0.870595    0.872945   -2.193575
     17          1           0       -0.774384    1.740989   -2.568926
     18          1           0       -0.339879    0.284502   -2.732372
     19          1           0        0.699014    0.322685    2.898195
     20          1           0       -0.376370   -0.724481    2.589407
     21          7           0        2.278949   -1.893323    0.651304
     22          6           0        2.711430    0.277179   -0.340863
     23          8           0        1.531566    0.498296   -0.233922
     24          8           0        3.471384    1.057045   -1.054467
     25          1           0        4.387087    0.782567   -1.084635
     26          1           0        2.480915   -2.445589    1.477030
     27          1           0        2.171226   -2.538086   -0.127447
     28          1           0        1.376220   -1.438910    0.779848
     29          6           0       -1.724450   -1.719504   -0.137180
     30          7           0       -2.574236    0.501913    0.259988
     31          8           0       -0.620010   -1.204850   -0.164073
     32          8           0       -1.819688   -2.980378   -0.416346
     33          1           0       -2.715195   -3.316236   -0.378816
     34          1           0       -2.966251    0.980922    1.055546
     35          1           0       -2.961234    0.944998   -0.562733
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4954198      0.2825337      0.2197206
 Leave Link  202 at Tue Mar  9 17:39:28 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.5156699738 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2656
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.53D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     187
 GePol: Fraction of low-weight points (<1% of avg)   =       7.04%
 GePol: Cavity surface area                          =    353.146 Ang**2
 GePol: Cavity volume                                =    367.835 Ang**3
 Leave Link  301 at Tue Mar  9 17:39:28 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.10D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   540   540   543   543 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 17:39:32 2021, MaxMem=   805306368 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 17:39:33 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001209    0.000018   -0.001061 Ang=   0.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77351484786    
 Leave Link  401 at Tue Mar  9 17:39:57 2021, MaxMem=   805306368 cpu:        48.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21163008.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2644.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.06D-15 for   1984    970.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for   2644.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.61D-12 for   2116   1966.
 E= -2901.18435247795    
 DIIS: error= 1.09D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18435247795     IErMin= 1 ErrMin= 1.09D-03
 ErrMax= 1.09D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-03 BMatP= 9.03D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.428 Goal=   None    Shift=    0.000
 Gap=     0.427 Goal=   None    Shift=    0.000
 GapD=    0.427 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.40D-04 MaxDP=3.65D-02              OVMax= 9.04D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.29D-04    CP:  1.01D+00
 E= -2901.18687606828     Delta-E=       -0.002523590332 Rises=F Damp=F
 DIIS: error= 2.25D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18687606828     IErMin= 2 ErrMin= 2.25D-04
 ErrMax= 2.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 9.03D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03
 Coeff-Com: -0.666D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.665D-01 0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.58D-05 MaxDP=3.72D-03 DE=-2.52D-03 OVMax= 2.27D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.41D-05    CP:  1.01D+00  1.08D+00
 E= -2901.18694901032     Delta-E=       -0.000072942040 Rises=F Damp=F
 DIIS: error= 2.27D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18694901032     IErMin= 2 ErrMin= 2.25D-04
 ErrMax= 2.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 3.30D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
 Coeff-Com: -0.582D-01 0.515D+00 0.543D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.581D-01 0.514D+00 0.544D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=1.21D-03 DE=-7.29D-05 OVMax= 9.18D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  1.01D+00  1.08D+00  8.20D-01
 E= -2901.18698103725     Delta-E=       -0.000032026928 Rises=F Damp=F
 DIIS: error= 9.64D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18698103725     IErMin= 4 ErrMin= 9.64D-05
 ErrMax= 9.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.42D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-01 0.893D-01 0.247D+00 0.681D+00
 Coeff:     -0.170D-01 0.893D-01 0.247D+00 0.681D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.22D-06 MaxDP=6.29D-04 DE=-3.20D-05 OVMax= 3.68D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.67D-06    CP:  1.01D+00  1.08D+00  8.51D-01  9.00D-01
 E= -2901.18698350214     Delta-E=       -0.000002464885 Rises=F Damp=F
 DIIS: error= 4.69D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18698350214     IErMin= 5 ErrMin= 4.69D-05
 ErrMax= 4.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 2.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-02-0.218D-01 0.590D-01 0.354D+00 0.610D+00
 Coeff:     -0.113D-02-0.218D-01 0.590D-01 0.354D+00 0.610D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=2.38D-04 DE=-2.46D-06 OVMax= 2.25D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  1.01D+00  1.08D+00  8.66D-01  9.05D-01  9.75D-01
 E= -2901.18698416527     Delta-E=       -0.000000663136 Rises=F Damp=F
 DIIS: error= 3.91D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18698416527     IErMin= 6 ErrMin= 3.91D-05
 ErrMax= 3.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 4.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-02-0.228D-01-0.919D-02 0.512D-01 0.259D+00 0.720D+00
 Coeff:      0.190D-02-0.228D-01-0.919D-02 0.512D-01 0.259D+00 0.720D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.34D-04 DE=-6.63D-07 OVMax= 2.31D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.83D-07    CP:  1.01D+00  1.08D+00  8.71D-01  9.42D-01  9.94D-01
                    CP:  9.33D-01
 E= -2901.18698440027     Delta-E=       -0.000000234993 Rises=F Damp=F
 DIIS: error= 3.77D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18698440027     IErMin= 7 ErrMin= 3.77D-05
 ErrMax= 3.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 4.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.778D-03-0.493D-02-0.113D-01-0.335D-01 0.548D-02 0.244D+00
 Coeff-Com:  0.799D+00
 Coeff:      0.778D-03-0.493D-02-0.113D-01-0.335D-01 0.548D-02 0.244D+00
 Coeff:      0.799D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.68D-07 MaxDP=6.74D-05 DE=-2.35D-07 OVMax= 2.35D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.90D-07    CP:  1.01D+00  1.08D+00  8.71D-01  9.42D-01  1.03D+00
                    CP:  1.02D+00  1.31D+00
 E= -2901.18698457509     Delta-E=       -0.000000174825 Rises=F Damp=F
 DIIS: error= 3.47D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18698457509     IErMin= 8 ErrMin= 3.47D-05
 ErrMax= 3.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-03 0.914D-02 0.191D-02-0.283D-01-0.110D+00-0.256D+00
 Coeff-Com:  0.157D+00 0.123D+01
 Coeff:     -0.662D-03 0.914D-02 0.191D-02-0.283D-01-0.110D+00-0.256D+00
 Coeff:      0.157D+00 0.123D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.13D-07 MaxDP=1.11D-04 DE=-1.75D-07 OVMax= 3.85D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.56D-07    CP:  1.01D+00  1.08D+00  8.70D-01  9.46D-01  1.06D+00
                    CP:  1.12D+00  1.90D+00  1.91D+00
 E= -2901.18698481922     Delta-E=       -0.000000244130 Rises=F Damp=F
 DIIS: error= 3.01D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18698481922     IErMin= 9 ErrMin= 3.01D-05
 ErrMax= 3.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 1.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-03 0.825D-02 0.101D-01 0.157D-01-0.521D-01-0.318D+00
 Coeff-Com: -0.603D+00 0.475D+00 0.146D+01
 Coeff:     -0.926D-03 0.825D-02 0.101D-01 0.157D-01-0.521D-01-0.318D+00
 Coeff:     -0.603D+00 0.475D+00 0.146D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=1.80D-04 DE=-2.44D-07 OVMax= 6.26D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.09D-07    CP:  1.01D+00  1.08D+00  8.69D-01  9.46D-01  1.09D+00
                    CP:  1.24D+00  2.67D+00  3.00D+00  2.45D+00
 E= -2901.18698514337     Delta-E=       -0.000000324150 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18698514337     IErMin=10 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 7.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.832D-03-0.132D-01-0.149D-02 0.481D-01 0.171D+00 0.335D+00
 Coeff-Com: -0.360D+00-0.194D+01 0.338D+00 0.242D+01
 Coeff:      0.832D-03-0.132D-01-0.149D-02 0.481D-01 0.171D+00 0.335D+00
 Coeff:     -0.360D+00-0.194D+01 0.338D+00 0.242D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.21D-06 MaxDP=3.99D-04 DE=-3.24D-07 OVMax= 1.40D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.01D+00  1.08D+00  8.69D-01  9.53D-01  1.15D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18698554620     Delta-E=       -0.000000402824 Rises=F Damp=F
 DIIS: error= 5.34D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18698554620     IErMin=11 ErrMin= 5.34D-06
 ErrMax= 5.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-09 BMatP= 4.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-03-0.546D-02-0.267D-02 0.949D-02 0.548D-01 0.151D+00
 Coeff-Com:  0.331D-01-0.577D+00-0.237D+00 0.579D+00 0.994D+00
 Coeff:      0.425D-03-0.546D-02-0.267D-02 0.949D-02 0.548D-01 0.151D+00
 Coeff:      0.331D-01-0.577D+00-0.237D+00 0.579D+00 0.994D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.03D-07 MaxDP=1.04D-04 DE=-4.03D-07 OVMax= 3.71D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.18D-07    CP:  1.01D+00  1.08D+00  8.69D-01  9.59D-01  1.16D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00
 E= -2901.18698557946     Delta-E=       -0.000000033267 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18698557946     IErMin=12 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 6.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04 0.872D-03-0.632D-03-0.670D-02-0.187D-01-0.202D-01
 Coeff-Com:  0.871D-01 0.244D+00-0.162D+00-0.367D+00 0.396D+00 0.847D+00
 Coeff:     -0.183D-04 0.872D-03-0.632D-03-0.670D-02-0.187D-01-0.202D-01
 Coeff:      0.871D-01 0.244D+00-0.162D+00-0.367D+00 0.396D+00 0.847D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.77D-07 MaxDP=3.17D-05 DE=-3.33D-08 OVMax= 9.92D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.01D+00  1.08D+00  8.69D-01  9.59D-01  1.16D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00  1.23D+00
 E= -2901.18698558433     Delta-E=       -0.000000004864 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18698558433     IErMin=13 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-04 0.104D-02 0.104D-03-0.369D-02-0.139D-01-0.264D-01
 Coeff-Com:  0.297D-01 0.164D+00-0.339D-01-0.209D+00 0.218D-01 0.315D+00
 Coeff-Com:  0.755D+00
 Coeff:     -0.617D-04 0.104D-02 0.104D-03-0.369D-02-0.139D-01-0.264D-01
 Coeff:      0.297D-01 0.164D+00-0.339D-01-0.209D+00 0.218D-01 0.315D+00
 Coeff:      0.755D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.33D-08 MaxDP=1.00D-05 DE=-4.86D-09 OVMax= 2.43D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.68D-08    CP:  1.01D+00  1.08D+00  8.69D-01  9.59D-01  1.17D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.48D+00  1.31D+00  1.22D+00
 E= -2901.18698558587     Delta-E=       -0.000000001547 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18698558587     IErMin=14 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-05-0.103D-03 0.290D-03 0.208D-02 0.477D-02 0.190D-02
 Coeff-Com: -0.304D-01-0.679D-01 0.615D-01 0.116D+00-0.176D+00-0.313D+00
 Coeff-Com:  0.192D+00 0.121D+01
 Coeff:     -0.946D-05-0.103D-03 0.290D-03 0.208D-02 0.477D-02 0.190D-02
 Coeff:     -0.304D-01-0.679D-01 0.615D-01 0.116D+00-0.176D+00-0.313D+00
 Coeff:      0.192D+00 0.121D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.60D-08 MaxDP=1.33D-05 DE=-1.55D-09 OVMax= 3.41D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.88D-08    CP:  1.01D+00  1.08D+00  8.69D-01  9.59D-01  1.16D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00  1.39D+00  1.57D+00  2.41D+00
 E= -2901.18698558800     Delta-E=       -0.000000002129 Rises=F Damp=F
 DIIS: error= 2.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18698558800     IErMin=15 ErrMin= 2.23D-06
 ErrMax= 2.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-10 BMatP= 8.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.810D-04-0.139D-02-0.196D-03 0.476D-02 0.189D-01 0.351D-01
 Coeff-Com: -0.375D-01-0.224D+00 0.452D-01 0.285D+00-0.260D-01-0.447D+00
 Coeff-Com: -0.104D+01 0.144D-01 0.238D+01
 Coeff:      0.810D-04-0.139D-02-0.196D-03 0.476D-02 0.189D-01 0.351D-01
 Coeff:     -0.375D-01-0.224D+00 0.452D-01 0.285D+00-0.260D-01-0.447D+00
 Coeff:     -0.104D+01 0.144D-01 0.238D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=3.37D-05 DE=-2.13D-09 OVMax= 8.74D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.01D+00  1.08D+00  8.69D-01  9.59D-01  1.17D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  1.55D+00  2.50D+00  3.00D+00  3.00D+00
 E= -2901.18698559255     Delta-E=       -0.000000004550 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18698559255     IErMin=16 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-10 BMatP= 6.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-04-0.659D-03-0.369D-03 0.328D-03 0.588D-02 0.157D-01
 Coeff-Com:  0.142D-01-0.502D-01-0.384D-01 0.216D-01 0.188D+00 0.108D+00
 Coeff-Com: -0.799D+00-0.137D+01 0.135D+01 0.156D+01
 Coeff:      0.557D-04-0.659D-03-0.369D-03 0.328D-03 0.588D-02 0.157D-01
 Coeff:      0.142D-01-0.502D-01-0.384D-01 0.216D-01 0.188D+00 0.108D+00
 Coeff:     -0.799D+00-0.137D+01 0.135D+01 0.156D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.25D-07 MaxDP=4.47D-05 DE=-4.55D-09 OVMax= 1.16D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  1.01D+00  1.08D+00  8.69D-01  9.60D-01  1.17D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00
 E= -2901.18698559653     Delta-E=       -0.000000003978 Rises=F Damp=F
 DIIS: error= 7.00D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18698559653     IErMin=17 ErrMin= 7.00D-07
 ErrMax= 7.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 3.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-04 0.491D-03 0.856D-05-0.231D-02-0.734D-02-0.136D-01
 Coeff-Com:  0.261D-01 0.982D-01-0.360D-01-0.145D+00 0.881D-01 0.285D+00
 Coeff-Com:  0.238D+00-0.540D+00-0.737D+00 0.593D+00 0.115D+01
 Coeff:     -0.229D-04 0.491D-03 0.856D-05-0.231D-02-0.734D-02-0.136D-01
 Coeff:      0.261D-01 0.982D-01-0.360D-01-0.145D+00 0.881D-01 0.285D+00
 Coeff:      0.238D+00-0.540D+00-0.737D+00 0.593D+00 0.115D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.93D-07 MaxDP=2.63D-05 DE=-3.98D-09 OVMax= 6.72D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.79D-08    CP:  1.01D+00  1.08D+00  8.69D-01  9.60D-01  1.17D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.70D+00
 E= -2901.18698559753     Delta-E=       -0.000000001000 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18698559753     IErMin=18 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 1.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-04 0.152D-03 0.724D-04-0.135D-03-0.144D-02-0.393D-02
 Coeff-Com: -0.180D-02 0.122D-01 0.760D-02-0.699D-02-0.402D-01-0.203D-01
 Coeff-Com:  0.191D+00 0.307D+00-0.332D+00-0.352D+00 0.335D-01 0.121D+01
 Coeff:     -0.122D-04 0.152D-03 0.724D-04-0.135D-03-0.144D-02-0.393D-02
 Coeff:     -0.180D-02 0.122D-01 0.760D-02-0.699D-02-0.402D-01-0.203D-01
 Coeff:      0.191D+00 0.307D+00-0.332D+00-0.352D+00 0.335D-01 0.121D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.40D-08 MaxDP=7.03D-06 DE=-1.00D-09 OVMax= 1.78D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.01D+00  1.08D+00  8.69D-01  9.60D-01  1.17D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.87D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00  1.42D+00
 E= -2901.18698559751     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2901.18698559753     IErMin=19 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 2.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-05-0.136D-03 0.295D-04 0.803D-03 0.241D-02 0.365D-02
 Coeff-Com: -0.109D-01-0.342D-01 0.175D-01 0.545D-01-0.502D-01-0.121D+00
 Coeff-Com: -0.242D-01 0.326D+00 0.179D+00-0.364D+00-0.460D+00 0.423D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.417D-05-0.136D-03 0.295D-04 0.803D-03 0.241D-02 0.365D-02
 Coeff:     -0.109D-01-0.342D-01 0.175D-01 0.545D-01-0.502D-01-0.121D+00
 Coeff:     -0.242D-01 0.326D+00 0.179D+00-0.364D+00-0.460D+00 0.423D+00
 Coeff:      0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=2.90D-06 DE= 1.82D-11 OVMax= 7.43D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.10D-09    CP:  1.01D+00  1.08D+00  8.69D-01  9.60D-01  1.17D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  1.60D+00  1.74D+00
 E= -2901.18698559764     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 9.75D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18698559764     IErMin=20 ErrMin= 9.75D-08
 ErrMax= 9.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 1.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-05-0.579D-04-0.875D-05 0.134D-03 0.733D-03 0.149D-02
 Coeff-Com: -0.100D-02-0.698D-02 0.335D-04 0.794D-02 0.497D-02-0.784D-02
 Coeff-Com: -0.576D-01-0.488D-01 0.117D+00 0.580D-01-0.675D-01-0.287D+00
 Coeff-Com:  0.125D+00 0.116D+01
 Coeff:      0.377D-05-0.579D-04-0.875D-05 0.134D-03 0.733D-03 0.149D-02
 Coeff:     -0.100D-02-0.698D-02 0.335D-04 0.794D-02 0.497D-02-0.784D-02
 Coeff:     -0.576D-01-0.488D-01 0.117D+00 0.580D-01-0.675D-01-0.287D+00
 Coeff:      0.125D+00 0.116D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.00D-08 MaxDP=9.45D-07 DE=-1.25D-10 OVMax= 2.21D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18698559759     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 8.37D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18698559764     IErMin=20 ErrMin= 8.37D-08
 ErrMax= 8.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 2.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04-0.138D-04-0.103D-03-0.411D-03-0.293D-03 0.171D-02
 Coeff-Com:  0.552D-02-0.351D-02-0.875D-02 0.965D-02 0.211D-01 0.917D-03
 Coeff-Com: -0.616D-01-0.258D-01 0.691D-01 0.773D-01-0.848D-01-0.181D+00
 Coeff-Com:  0.360D-01 0.115D+01
 Coeff:      0.167D-04-0.138D-04-0.103D-03-0.411D-03-0.293D-03 0.171D-02
 Coeff:      0.552D-02-0.351D-02-0.875D-02 0.965D-02 0.211D-01 0.917D-03
 Coeff:     -0.616D-01-0.258D-01 0.691D-01 0.773D-01-0.848D-01-0.181D+00
 Coeff:      0.360D-01 0.115D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.98D-09 MaxDP=5.04D-07 DE= 5.18D-11 OVMax= 1.21D-06

 Error on total polarization charges =  0.01222
 SCF Done:  E(UBHandHLYP) =  -2901.18698560     A.U. after   21 cycles
            NFock= 21  Conv=0.40D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896812145948D+03 PE=-1.078823019916D+04 EE= 3.022715397636D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 18:33:10 2021, MaxMem=   805306368 cpu:      6383.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Tue Mar  9 18:33:29 2021, MaxMem=   805306368 cpu:        35.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 18:33:29 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 18:38:23 2021, MaxMem=   805306368 cpu:       587.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.75823625D+00-7.64109829D+00 9.03796079D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000158438   -0.000219540    0.000025371
      2        6          -0.000242983   -0.000013018   -0.001047301
      3        1           0.000299832   -0.000541773   -0.000367540
      4        1           0.000127194    0.000188590    0.000073186
      5        1           0.000326690   -0.000285232    0.000286354
      6        1          -0.000227321    0.000064825    0.000200673
      7        6          -0.000712776   -0.000848332   -0.000744271
      8        6           0.000095727    0.001448119    0.000204170
      9        1          -0.000585968    0.000653559    0.002613986
     10        1          -0.001473506   -0.000572021   -0.000533627
     11        1          -0.000053949   -0.001094222   -0.000614374
     12        1           0.000649105   -0.000786592   -0.002176710
     13       29           0.000253028    0.000202258   -0.000124282
     14       17           0.000288952    0.000014126    0.000312286
     15        8          -0.006068087    0.012267534   -0.003074071
     16        8          -0.005971280    0.004075473    0.000113003
     17        1           0.001555583   -0.003507805   -0.001832400
     18        1           0.003934889   -0.001018669    0.001651629
     19        1           0.002516010   -0.000064203   -0.000259812
     20        1           0.003357790   -0.011770655    0.003740281
     21        7           0.001144277    0.000645693   -0.001440739
     22        6           0.003994126   -0.000102543   -0.000944162
     23        8          -0.006244114   -0.002736057   -0.001140595
     24        8           0.002453517    0.003165343    0.002780759
     25        1          -0.000867192   -0.000397229   -0.000175181
     26        1          -0.000018206    0.000339692    0.000295374
     27        1           0.000005606   -0.000675739    0.000600120
     28        1          -0.001088939    0.000471231   -0.000319442
     29        6           0.001021523    0.000847976   -0.000127353
     30        7           0.000729023    0.000357053   -0.000196630
     31        8           0.000236395   -0.000326428    0.000906318
     32        8           0.001039907   -0.000277977    0.000554113
     33        1           0.000492150    0.000489700    0.000103008
     34        1           0.000008827   -0.000041170   -0.000353233
     35        1          -0.001134266    0.000048033    0.001011092
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012267534 RMS     0.002358904
 Leave Link  716 at Tue Mar  9 18:38:24 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  32 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   30   31   32
 DE= -7.51D-04 DEPred=-1.54D-03 R= 4.89D-01
 Trust test= 4.89D-01 RLast= 2.18D-01 DXMaxT set to 2.52D-01
 ITU=  0 -1  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1
 ITU=  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00142   0.00001   0.00080   0.00095   0.00156
     Eigenvalues ---    0.00184   0.00195   0.00249   0.00269   0.00324
     Eigenvalues ---    0.00397   0.00407   0.00429   0.00448   0.00467
     Eigenvalues ---    0.00580   0.00670   0.00790   0.00954   0.01060
     Eigenvalues ---    0.01248   0.01480   0.01618   0.01765   0.01866
     Eigenvalues ---    0.01936   0.02274   0.02792   0.02894   0.03126
     Eigenvalues ---    0.03597   0.03908   0.04183   0.04761   0.04977
     Eigenvalues ---    0.05063   0.05424   0.05533   0.05880   0.06553
     Eigenvalues ---    0.07034   0.07159   0.07286   0.07874   0.08554
     Eigenvalues ---    0.08671   0.08804   0.09666   0.10021   0.11234
     Eigenvalues ---    0.11447   0.12100   0.12711   0.13355   0.13994
     Eigenvalues ---    0.14873   0.15513   0.16201   0.17022   0.17190
     Eigenvalues ---    0.17818   0.18337   0.21743   0.22019   0.22792
     Eigenvalues ---    0.24775   0.26237   0.28591   0.28774   0.31150
     Eigenvalues ---    0.31970   0.34225   0.48649   0.52537   0.53475
     Eigenvalues ---    0.54646   0.72232   0.73501   0.80084   0.81669
     Eigenvalues ---    0.83582   0.86872   0.88371   0.90665   0.93646
     Eigenvalues ---    0.94539   0.96740   0.99520   0.99861   1.05799
     Eigenvalues ---    1.11997   1.14863   1.16346   1.24803   1.31242
     Eigenvalues ---    1.32501   1.62983   1.91106   1.98487
 Eigenvalue     1 is  -1.42D-03 should be greater than     0.000000 Eigenvector:
                          Y17       Z25       Y16       X17       Y5
   1                    0.45954   0.32184   0.29189   0.19931  -0.18638
                          Y25       Z23       X20       X33       Z26
   1                   -0.17761   0.17577  -0.17152   0.15505  -0.15370
 RFO step:  Lambda=-1.78995595D-03 EMin=-1.42268405D-03
 Quartic linear search produced a step of -0.20059.
 Maximum step size (   0.252) exceeded in Quadratic search.
    -- Step size scaled by   0.289
 TrRot= -0.001418  0.003172  0.004355 -1.206500  0.000936  1.206496
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.77406   0.00016   0.00114  -0.00085  -0.00136  -7.77542
    Y1       -3.32004  -0.00022   0.00108  -0.02766  -0.02280  -3.34283
    Z1       -0.65066   0.00003  -0.00085  -0.01608  -0.01291  -0.66357
    X2       -5.26630  -0.00024   0.00085  -0.00859  -0.00894  -5.27524
    Y2       -3.00705  -0.00001  -0.00086   0.00132   0.00305  -3.00400
    Z2        0.70209  -0.00105   0.00062  -0.00683  -0.00273   0.69937
    X3       -9.22575   0.00030   0.00160  -0.00795  -0.00767  -9.23342
    Y3       -2.28747  -0.00054   0.00313  -0.01069  -0.00464  -2.29211
    Z3        0.36021  -0.00037  -0.00212  -0.04314  -0.03984   0.32037
    X4       -8.35369   0.00013  -0.00069   0.00308   0.00073  -8.35295
    Y4       -5.28496   0.00019   0.00168  -0.02919  -0.02375  -5.30871
    Z4       -0.65530   0.00007   0.00046   0.01772   0.02067  -0.63463
    X5       -7.69370   0.00033   0.00239   0.00801   0.00810  -7.68560
    Y5       -2.63463  -0.00029  -0.00024  -0.06322  -0.05797  -2.69260
    Z5       -2.58095   0.00029  -0.00143  -0.02922  -0.02610  -2.60705
    X6       -5.36140  -0.00023  -0.00166  -0.01517  -0.01740  -5.37880
    Y6       -3.82586   0.00006   0.00142   0.02431   0.02667  -3.79919
    Z6        2.57974   0.00020   0.00127   0.00242   0.00652   2.58627
    X7        6.28631  -0.00071   0.00138   0.01215   0.01179   6.29811
    Y7        5.46880  -0.00085   0.00011  -0.01900  -0.01485   5.45395
    Z7       -0.99054  -0.00074   0.00036  -0.02687  -0.01949  -1.01003
    X8        4.55544   0.00010   0.00168   0.01977   0.02021   4.57565
    Y8        3.71836   0.00145  -0.00047  -0.00643  -0.00419   3.71417
    Z8        0.51266   0.00020  -0.00007  -0.00887  -0.00286   0.50980
    X9        6.41048  -0.00059   0.00236  -0.00742  -0.00746   6.40302
    Y9        4.89625   0.00065   0.00035  -0.02242  -0.01630   4.87995
    Z9       -2.96214   0.00261   0.00036  -0.02495  -0.01811  -2.98024
   X10        8.16261  -0.00147   0.00107   0.01931   0.01891   8.18151
   Y10        5.40994  -0.00057   0.00074  -0.02464  -0.02058   5.38937
   Z10       -0.16500  -0.00053   0.00109  -0.04309  -0.03566  -0.20067
   X11        5.66739  -0.00005   0.00071   0.01988   0.01889   5.68628
   Y11        7.42360  -0.00109  -0.00011  -0.01753  -0.01368   7.40992
   Z11       -0.89531  -0.00061   0.00036  -0.02600  -0.01670  -0.91201
   X12        4.40165   0.00065   0.00291   0.04593   0.04825   4.44990
   Y12        4.43675  -0.00079  -0.00133  -0.00540  -0.00570   4.43105
   Z12        2.43932  -0.00218   0.00056  -0.00861  -0.00131   2.43801
   X13        2.63164   0.00025  -0.00062  -0.01037  -0.01228   2.61936
   Y13       -1.54663   0.00020  -0.00001   0.01097   0.01378  -1.53285
   Z13        0.38073  -0.00012  -0.00006   0.01363   0.01571   0.39644
   X14        4.84164   0.00029   0.00266  -0.00615  -0.00453   4.83711
   Y14       -5.06541   0.00001   0.00086   0.00241   0.00540  -5.06002
   Z14        1.21051   0.00031  -0.00565  -0.02003  -0.02736   1.18315
   X15        1.11062  -0.00607  -0.00674  -0.01845  -0.02506   1.08556
   Y15       -0.79495   0.01227   0.00769  -0.01990  -0.01310  -0.80805
   Z15        4.61612  -0.00307   0.00537   0.01125   0.01991   4.63603
   X16        3.40331  -0.00597  -0.00588  -0.01904  -0.02766   3.37565
   Y16       -1.54869   0.00408   0.00783   0.05169   0.06613  -1.48256
   Z16       -3.93636   0.00011   0.00045  -0.00022   0.00216  -3.93420
   X17        4.20123   0.00156   0.00296   0.03919   0.03921   4.24044
   Y17       -3.04464  -0.00351   0.01534   0.07780   0.10026  -2.94437
   Z17       -4.53004  -0.00183  -0.00580   0.00287  -0.00257  -4.53261
   X18        1.99191   0.00393  -0.00713  -0.02126  -0.03149   1.96042
   Y18       -1.25225  -0.00102  -0.00197  -0.00293   0.00266  -1.24959
   Z18       -5.03140   0.00165   0.00063  -0.00479  -0.00155  -5.03295
   X19       -0.02452   0.00252  -0.00579   0.00536   0.00002  -0.02450
   Y19       -1.81333  -0.00006   0.00256  -0.03400  -0.03317  -1.84650
   Z19        5.58430  -0.00026   0.00701   0.01664   0.02640   5.61070
   X20        0.57098   0.00336  -0.00881  -0.02931  -0.03790   0.53308
   Y20        0.92870  -0.01177   0.00094  -0.01962  -0.01980   0.90890
   Z20        4.86820   0.00374  -0.00702   0.04287   0.04082   4.90902
   X21       -4.66851   0.00114   0.00471  -0.02296  -0.01933  -4.68784
   Y21       -0.27561   0.00065  -0.00210   0.00910   0.00930  -0.26631
   Z21        1.05133  -0.00144  -0.00185  -0.03506  -0.03122   1.02011
   X22       -2.96922   0.00399  -0.00082   0.00440   0.00197  -2.96725
   Y22       -4.22569  -0.00010  -0.00589  -0.00236  -0.00462  -4.23031
   Z22       -0.53490  -0.00094   0.00398   0.01848   0.02410  -0.51080
   X23       -0.89900  -0.00624  -0.00152   0.00069  -0.00235  -0.90136
   Y23       -3.30608  -0.00274  -0.00811   0.00938   0.00469  -3.30138
   Z23       -0.30000  -0.00114  -0.00542   0.02758   0.02392  -0.27609
   X24       -3.27618   0.00245  -0.00097   0.02071   0.01773  -3.25844
   Y24       -6.32516   0.00317  -0.01048  -0.01128  -0.01706  -6.34222
   Z24       -1.78020   0.00278   0.01907   0.02848   0.04744  -1.73276
   X25       -4.99591  -0.00087  -0.00783   0.03146   0.02157  -4.97434
   Y25       -6.87281  -0.00040  -0.00238  -0.02471  -0.02229  -6.89510
   Z25       -1.87646  -0.00018  -0.00747   0.05126   0.04377  -1.83269
   X26       -5.63266  -0.00002   0.00506  -0.02195  -0.01747  -5.65014
   Y26        0.45937   0.00034   0.00099   0.01738   0.01939   0.47876
   Z26        2.53453   0.00030  -0.00371  -0.03993  -0.03698   2.49755
   X27       -5.12318   0.00001   0.00797  -0.03601  -0.02964  -5.15282
   Y27        0.76103  -0.00068  -0.00358  -0.00967  -0.00958   0.75145
   Z27       -0.50120   0.00060  -0.00320  -0.04273  -0.03919  -0.54039
   X28       -2.78604  -0.00109   0.00435  -0.02314  -0.01977  -2.80581
   Y28       -0.01181   0.00047  -0.00476   0.02646   0.02373   0.01192
   Z28        1.35667  -0.00032  -0.00004  -0.04319  -0.03792   1.31875
   X29        1.83389   0.00102   0.00013   0.00899   0.00760   1.84149
   Y29        3.62061   0.00085   0.00014   0.01047   0.01411   3.63472
   Z29       -0.39795  -0.00013   0.00252   0.02354   0.03298  -0.36497
   X30        5.48457   0.00073   0.00133   0.00532   0.00544   5.49001
   Y30        1.10137   0.00036  -0.00057  -0.01158  -0.00954   1.09182
   Z30        0.64616  -0.00020  -0.00176  -0.01580  -0.01408   0.63208
   X31        0.65475   0.00024  -0.00204  -0.00705  -0.01061   0.64414
   Y31        1.64227  -0.00033   0.00052   0.01942   0.02340   1.66567
   Z31       -0.38484   0.00091   0.00634   0.04569   0.05762  -0.32722
   X32        0.66871   0.00104   0.00062   0.01875   0.01762   0.68633
   Y32        5.65817  -0.00028  -0.00017   0.01794   0.02186   5.68003
   Z32       -1.08983   0.00055   0.00184   0.02927   0.04021  -1.04962
   X33        1.70983   0.00049   0.00184   0.03428   0.03437   1.74420
   Y33        7.13694   0.00049  -0.00074   0.00826   0.01160   7.14855
   Z33       -1.06009   0.00010  -0.00061   0.01039   0.01981  -1.04029
   X34        6.54351   0.00001   0.00239   0.02221   0.02391   6.56743
   Y34        0.85572  -0.00004  -0.00111  -0.01534  -0.01520   0.84052
   Z34        2.21034  -0.00035  -0.00237  -0.02739  -0.02686   2.18347
   X35        6.62207  -0.00113   0.00038  -0.01406  -0.01538   6.60669
   Y35        0.73347   0.00005  -0.00051  -0.02060  -0.01719   0.71627
   Z35       -0.84508   0.00101  -0.00287  -0.02849  -0.02858  -0.87366
         Item               Value     Threshold  Converged?
 Maximum Force            0.012268     0.000450     NO 
 RMS     Force            0.002359     0.000300     NO 
 Maximum Displacement     0.100260     0.001800     NO 
 RMS     Displacement     0.025679     0.001200     NO 
 Predicted change in Energy=-4.357908D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 18:38:24 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.114576   -1.768952   -0.351146
      2          6           0       -2.791539   -1.589649    0.370088
      3          1           0       -4.886115   -1.212933    0.169533
      4          1           0       -4.420193   -2.809247   -0.335831
      5          1           0       -4.067044   -1.424863   -1.379590
      6          1           0       -2.846338   -2.010445    1.368593
      7          6           0        3.332814    2.886104   -0.534485
      8          6           0        2.421330    1.965455    0.269775
      9          1           0        3.388330    2.582357   -1.577077
     10          1           0        4.329471    2.851931   -0.106188
     11          1           0        3.009048    3.921162   -0.482616
     12          1           0        2.354783    2.344810    1.290137
     13         29           0        1.386104   -0.811149    0.209788
     14         17           0        2.559688   -2.677647    0.626096
     15          8           0        0.574453   -0.427599    2.453280
     16          8           0        1.786319   -0.784538   -2.081888
     17          1           0        2.243944   -1.558096   -2.398555
     18          1           0        1.037408   -0.661253   -2.663323
     19          1           0       -0.012967   -0.977125    2.969056
     20          1           0        0.282094    0.480970    2.597740
     21          7           0       -2.480701   -0.140923    0.539817
     22          6           0       -1.570199   -2.238583   -0.270305
     23          8           0       -0.476977   -1.747018   -0.146098
     24          8           0       -1.724295   -3.356157   -0.916939
     25          1           0       -2.632307   -3.648732   -0.969816
     26          1           0       -2.989924    0.253349    1.321647
     27          1           0       -2.726755    0.397651   -0.285963
     28          1           0       -1.484771    0.006307    0.697851
     29          6           0        0.974476    1.923411   -0.193133
     30          7           0        2.905191    0.577768    0.334484
     31          8           0        0.340862    0.881435   -0.173155
     32          8           0        0.363191    3.005743   -0.555435
     33          1           0        0.922993    3.782848   -0.550497
     34          1           0        3.475332    0.444784    1.155445
     35          1           0        3.496108    0.379036   -0.462321
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517483   0.000000
     3  H    1.084221   2.137612   0.000000
     4  H    1.084367   2.153661   1.738015   0.000000
     5  H    1.085520   2.171506   1.765099   1.769369   0.000000
     6  H    2.150407   1.084935   2.496890   2.453602   3.063583
     7  C    8.784462   7.639262   9.211327   9.622142   8.605611
     8  C    7.553106   6.310533   7.969376   8.364866   7.504243
     9  H    8.759588   7.706352   9.269375   9.569906   8.466369
    10  H    9.628836   8.406143  10.076019  10.423928   9.508626
    11  H    9.118152   8.046300   9.440224  10.025646   8.913788
    12  H    7.840246   6.543018   8.145176   8.666509   7.910609
    13  Cu   5.611552   4.252583   6.285204   6.164672   5.713107
    14  Cl   6.806359   5.466709   7.602224   7.047081   7.036037
    15  O    5.625924   4.125524   5.970766   6.196602   6.101551
    16  O    6.227768   5.255204   7.055054   6.757880   5.930016
    17  H    6.683347   5.746518   7.586300   7.087378   6.394107
    18  H    5.754659   4.972358   6.589200   6.310032   5.318506
    19  H    5.336096   3.853606   5.624989   5.805393   5.962108
    20  H    5.752285   4.324016   5.956163   6.445376   6.194058
    21  N    2.472618   1.491387   2.659386   3.412967   2.801626
    22  C    2.588618   1.524103   3.498673   2.907304   2.850770
    23  O    3.643439   2.376639   4.452568   4.088188   3.809707
    24  O    2.924515   2.432283   3.971264   2.811523   3.071224
    25  H    2.472539   2.461813   3.508686   2.074417   2.678055
    26  H    2.855307   2.083618   2.659491   3.764625   3.357569
    27  H    2.573803   2.093791   2.732086   3.626901   2.512757
    28  H    3.341828   2.088575   3.651686   4.196731   3.610006
    29  C    6.289433   5.180896   6.656930   7.177804   6.167296
    30  N    7.433324   6.095219   7.996140   8.098298   7.453901
    31  O    5.187211   4.026575   5.641374   6.026213   5.118997
    32  O    6.549033   5.650357   6.773331   7.532801   6.319532
    33  H    7.499288   6.596131   7.695584   8.488312   7.260036
    34  H    8.048425   6.635464   8.581017   8.669022   8.173703
    35  H    7.908775   6.641019   8.555423   8.535160   7.829221
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.110476   0.000000
     8  C    6.690554   1.524872   0.000000
     9  H    8.285040   1.087355   2.174056   0.000000
    10  H    8.792606   1.085325   2.137332   1.766898   0.000000
    11  H    8.537944   1.085753   2.176303   1.770339   1.740249
    12  H    6.784252   2.139811   1.090631   3.057051   2.471090
    13  Cu   4.549144   4.244208   2.963920   4.326393   4.709713
    14  Cl   5.497416   5.735852   4.658809   5.762660   5.851889
    15  O    3.922214   5.245563   3.728989   5.763810   5.604137
    16  O    5.905098   4.273139   3.673693   3.762613   4.857460
    17  H    6.348779   4.940780   4.423444   4.373533   5.390056
    18  H    5.758486   4.731234   4.173475   4.150634   5.451520
    19  H    3.414268   6.196257   4.676612   6.701198   6.555575
    20  H    4.183902   4.990231   3.492771   5.611918   5.414236
    21  N    2.077420   6.641835   5.342252   6.807570   7.466788
    22  C    2.089633   7.097306   5.822193   7.038190   7.793996
    23  O    2.824457   6.010921   4.728170   5.977606   6.652357
    24  O    2.879857   8.042789   6.849383   7.863883   8.708947
    25  H    2.863206   8.858684   7.654733   8.685811   9.564038
    26  H    2.268829   7.096030   5.772297   7.383021   7.897143
    27  H    2.924172   6.555345   5.410142   6.620739   7.473027
    28  H    2.524094   5.746391   4.390801   5.963090   6.522995
    29  C    5.702003   2.570030   1.519684   2.859405   3.482197
    30  N    6.391269   2.503275   1.471048   2.811737   2.719298
    31  O    4.571455   3.619535   2.387391   3.761807   4.449308
    32  O    6.258203   2.972106   2.449308   3.220943   3.994604
    33  H    7.173075   2.571311   2.494149   2.927956   3.559228
    34  H    6.785065   2.972578   2.051285   3.470369   2.848794
    35  H    7.020576   2.513417   2.051301   2.471622   2.633730
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.460812   0.000000
    13  Cu   5.050558   3.473553   0.000000
    14  Cl   6.706373   5.070307   2.243753   0.000000
    15  O    5.784329   3.494100   2.416432   3.513185   0.000000
    16  O    5.118237   4.635356   2.326512   3.393396   4.707841
    17  H    5.854782   5.371351   2.845571   3.240617   5.254096
    18  H    5.444389   5.138262   2.898073   4.147705   5.142815
    19  H    6.711172   4.411379   3.098146   3.872956   0.955545
    20  H    5.362816   3.078924   2.930994   4.364823   0.965319
    21  N    6.905305   5.488511   3.938312   5.643397   3.616281
    22  C    7.678349   6.232813   3.317798   4.248797   3.911152
    23  O    6.662873   5.179256   2.115083   3.268591   3.098893
    24  O    8.692097   7.349224   4.173867   4.603677   5.021859
    25  H    9.453335   8.117944   5.058752   5.517858   5.690043
    26  H    7.259193   5.739433   4.638858   6.314485   3.801193
    27  H    6.734482   5.665470   4.315389   6.183509   4.368348
    28  H    6.075689   4.534487   3.024626   4.854524   2.740476
    29  C    2.866058   2.069520   2.794566   4.934953   3.562411
    30  N    3.443359   2.082944   2.062102   3.286660   3.306417
    31  O    4.056467   2.887658   2.025838   4.269550   2.943857
    32  O    2.800689   2.794532   4.024995   6.206572   4.569993
    33  H    2.091737   2.739691   4.679456   6.767653   5.183823
    34  H    3.871158   2.209948   2.614672   3.296694   3.295532
    35  H    3.575513   2.870192   2.514038   3.377106   4.205646
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.952938   0.000000
    18  H    0.956103   1.526486   0.000000
    19  H    5.365310   5.851702   5.738184   0.000000
    20  H    5.075739   5.741917   5.436356   1.533289   0.000000
    21  N    5.049260   5.741487   4.786224   3.562323   3.500690
    22  C    4.081947   4.420430   3.874806   3.809161   4.364933
    23  O    3.129881   3.537324   3.131880   3.242256   3.615075
    24  O    4.504968   4.601644   4.235490   4.867175   5.576926
    25  H    5.381874   5.494532   5.025914   5.432599   6.186730
    26  H    5.955984   6.671927   5.738980   3.618051   3.519421
    27  H    4.999075   5.744201   4.576248   4.455312   4.168436
    28  H    4.364907   5.092976   4.254941   2.879534   2.637554
    29  C    3.399922   4.312345   3.575791   4.403135   3.216987
    30  N    2.991088   3.531100   3.743078   4.227801   3.465882
    31  O    2.916860   3.811225   3.010980   3.667824   2.800301
    32  O    4.326844   5.269056   4.283062   5.331676   4.040244
    33  H    4.894027   5.803956   4.922108   5.993381   4.607011
    34  H    3.852834   4.261310   4.663666   4.180818   3.504040
    35  H    2.626838   3.011543   3.460030   5.091869   4.438948
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.426003   0.000000
    23  O    2.657993   1.205072   0.000000
    24  O    3.609989   1.300328   2.177000   0.000000
    25  H    3.821872   1.898923   2.990063   0.955449   0.000000
    26  H    1.012925   3.280191   3.531380   4.431887   4.539265
    27  H    1.016129   2.878819   3.111377   3.936259   4.104850
    28  H    1.019082   2.446254   2.191357   3.737792   4.178189
    29  C    4.091080   4.878885   3.947274   5.973366   6.682881
    30  N    5.437509   5.322285   4.132148   6.202738   7.087199
    31  O    3.084600   3.660069   2.752881   4.772345   5.476935
    32  O    4.380502   5.596629   4.843777   6.705375   7.309361
    33  H    5.307532   6.523200   5.718642   7.622848   8.248901
    34  H    6.016343   5.889873   4.703059   6.765948   7.653553
    35  H    6.082506   5.705810   4.517245   6.435134   7.351050
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635387   0.000000
    28  H    1.647918   1.632043   0.000000
    29  C    4.560716   4.004457   3.242998   0.000000
    30  N    5.985993   5.668881   4.441888   2.411803   0.000000
    31  O    3.704464   3.107579   2.203959   1.219664   2.631671
    32  O    4.726784   4.052472   3.739292   1.294749   3.626125
    33  H    5.592245   4.984998   4.649512   1.894166   3.871025
    34  H    6.470224   6.367556   5.000428   3.203011   1.008327
    35  H    6.728071   6.225389   5.127775   2.969205   1.011720
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.158546   0.000000
    33  H    2.983196   0.957755   0.000000
    34  H    3.432309   4.378476   4.535123   0.000000
    35  H    3.208052   4.089429   4.267860   1.619235   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.09D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.550362   -1.541547   -0.290791
      2          6           0        3.355775   -0.896610    0.387273
      3          1           0        4.874737   -2.397519    0.290268
      4          1           0        5.388665   -0.854458   -0.322541
      5          1           0        4.317689   -1.869301   -1.299153
      6          1           0        3.637654   -0.511753    1.361703
      7          6           0       -4.225297   -1.208968   -0.500476
      8          6           0       -2.953926   -0.906557    0.285269
      9          1           0       -4.099799   -0.999085   -1.559976
     10          1           0       -5.029860   -0.591506   -0.114018
     11          1           0       -4.540537   -2.240639   -0.377440
     12          1           0       -3.112872   -1.186502    1.327308
     13         29           0       -0.535003    0.797078    0.108467
     14         17           0       -0.454086    3.023804    0.372223
     15          8           0       -0.080953    0.179306    2.400047
     16          8           0       -0.879957    0.842264   -2.191886
     17          1           0       -0.822490    1.715304   -2.569496
     18          1           0       -0.330261    0.279953   -2.735736
     19          1           0        0.713741    0.337911    2.906379
     20          1           0       -0.350960   -0.724067    2.607061
     21          7           0        2.283127   -1.904776    0.626571
     22          6           0        2.712032    0.280385   -0.336032
     23          8           0        1.531751    0.497706   -0.226918
     24          8           0        3.468850    1.070754   -1.038454
     25          1           0        4.384004    0.798309   -1.072357
     26          1           0        2.481701   -2.462081    1.448760
     27          1           0        2.183507   -2.543841   -0.157131
     28          1           0        1.377118   -1.455879    0.753715
     29          6           0       -1.734385   -1.716436   -0.122471
     30          7           0       -2.572483    0.513794    0.252306
     31          8           0       -0.624073   -1.211876   -0.136867
     32          8           0       -1.838490   -2.977079   -0.398728
     33          1           0       -2.738674   -3.303004   -0.371605
     34          1           0       -2.969061    1.000167    1.041539
     35          1           0       -2.948664    0.954739   -0.576930
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4968431      0.2821704      0.2195468
 Leave Link  202 at Tue Mar  9 18:38:25 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.5184333806 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2662
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.44D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.87%
 GePol: Cavity surface area                          =    353.567 Ang**2
 GePol: Cavity volume                                =    367.901 Ang**3
 Leave Link  301 at Tue Mar  9 18:38:25 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.09D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 18:38:29 2021, MaxMem=   805306368 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 18:38:29 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000594   -0.000824    0.000623 Ang=   0.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77380167821    
 Leave Link  401 at Tue Mar  9 18:38:53 2021, MaxMem=   805306368 cpu:        47.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21258732.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2660.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.64D-15 for   1906   1109.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2660.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.94D-10 for   2420   2065.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.33D-15 for   1442.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.87D-15 for   1953   1119.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1206.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.05D-16 for   2611   2472.
 E= -2901.18603830828    
 DIIS: error= 9.48D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18603830828     IErMin= 1 ErrMin= 9.48D-04
 ErrMax= 9.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-03 BMatP= 3.97D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.48D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.428 Goal=   None    Shift=    0.000
 Gap=     0.427 Goal=   None    Shift=    0.000
 RMSDP=3.08D-04 MaxDP=3.12D-02              OVMax= 7.07D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.06D-04    CP:  1.00D+00
 E= -2901.18735622916     Delta-E=       -0.001317920876 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18735622916     IErMin= 2 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 3.97D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com: -0.115D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.115D+00 0.111D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.82D-05 MaxDP=3.59D-03 DE=-1.32D-03 OVMax= 1.93D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  1.00D+00  1.08D+00
 E= -2901.18740269894     Delta-E=       -0.000046469785 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18740269894     IErMin= 3 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-05 BMatP= 1.16D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com: -0.656D-01 0.497D+00 0.568D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.655D-01 0.497D+00 0.569D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.80D-06 MaxDP=1.44D-03 DE=-4.65D-05 OVMax= 5.30D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.25D-06    CP:  1.00D+00  1.08D+00  9.11D-01
 E= -2901.18741187484     Delta-E=       -0.000009175892 Rises=F Damp=F
 DIIS: error= 7.71D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18741187484     IErMin= 4 ErrMin= 7.71D-05
 ErrMax= 7.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 5.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-02-0.580D-01 0.177D+00 0.880D+00
 Coeff:      0.150D-02-0.580D-01 0.177D+00 0.880D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.34D-06 MaxDP=5.91D-04 DE=-9.18D-06 OVMax= 3.87D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  1.00D+00  1.08D+00  1.01D+00  9.57D-01
 E= -2901.18741362633     Delta-E=       -0.000001751498 Rises=F Damp=F
 DIIS: error= 7.10D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18741362633     IErMin= 5 ErrMin= 7.10D-05
 ErrMax= 7.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 4.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.474D-02-0.575D-01 0.417D-01 0.385D+00 0.626D+00
 Coeff:      0.474D-02-0.575D-01 0.417D-01 0.385D+00 0.626D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.36D-04 DE=-1.75D-06 OVMax= 2.39D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.00D+00  1.08D+00  1.03D+00  1.02D+00  9.74D-01
 E= -2901.18741419054     Delta-E=       -0.000000564210 Rises=F Damp=F
 DIIS: error= 6.70D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18741419054     IErMin= 6 ErrMin= 6.70D-05
 ErrMax= 6.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 9.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.721D-03 0.180D-02-0.405D-01-0.159D+00 0.144D+00 0.105D+01
 Coeff:      0.721D-03 0.180D-02-0.405D-01-0.159D+00 0.144D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=1.64D-04 DE=-5.64D-07 OVMax= 4.04D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.02D-07    CP:  1.00D+00  1.08D+00  1.04D+00  1.02D+00  1.21D+00
                    CP:  1.60D+00
 E= -2901.18741490644     Delta-E=       -0.000000715901 Rises=F Damp=F
 DIIS: error= 5.99D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18741490644     IErMin= 7 ErrMin= 5.99D-05
 ErrMax= 5.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 4.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-02 0.329D-01-0.164D-01-0.189D+00-0.362D+00-0.165D+00
 Coeff-Com:  0.170D+01
 Coeff:     -0.274D-02 0.329D-01-0.164D-01-0.189D+00-0.362D+00-0.165D+00
 Coeff:      0.170D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.21D-06 MaxDP=2.87D-04 DE=-7.16D-07 OVMax= 7.00D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.38D-07    CP:  1.00D+00  1.08D+00  1.04D+00  1.04D+00  1.48D+00
                    CP:  2.67D+00  2.42D+00
 E= -2901.18741592874     Delta-E=       -0.000001022296 Rises=F Damp=F
 DIIS: error= 4.72D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18741592874     IErMin= 8 ErrMin= 4.72D-05
 ErrMax= 4.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 2.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-02 0.864D-02 0.365D-01 0.106D+00-0.269D+00-0.116D+01
 Coeff-Com:  0.497D+00 0.178D+01
 Coeff:     -0.163D-02 0.864D-02 0.365D-01 0.106D+00-0.269D+00-0.116D+01
 Coeff:      0.497D+00 0.178D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.65D-06 MaxDP=4.76D-04 DE=-1.02D-06 OVMax= 1.15D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.52D-06    CP:  1.00D+00  1.08D+00  1.05D+00  1.05D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  2.73D+00
 E= -2901.18741710634     Delta-E=       -0.000001177600 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18741710634     IErMin= 9 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-08 BMatP= 1.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-02-0.264D-01 0.300D-01 0.216D+00 0.207D+00-0.379D+00
 Coeff-Com: -0.133D+01 0.890D+00 0.139D+01
 Coeff:      0.173D-02-0.264D-01 0.300D-01 0.216D+00 0.207D+00-0.379D+00
 Coeff:     -0.133D+01 0.890D+00 0.139D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=4.88D-04 DE=-1.18D-06 OVMax= 1.18D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.00D+00  1.08D+00  1.05D+00  1.06D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00
 E= -2901.18741766051     Delta-E=       -0.000000554166 Rises=F Damp=F
 DIIS: error= 5.92D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18741766051     IErMin=10 ErrMin= 5.92D-06
 ErrMax= 5.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 8.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-02-0.163D-01 0.108D-01 0.102D+00 0.157D+00-0.234D-01
 Coeff-Com: -0.785D+00 0.157D+00 0.766D+00 0.632D+00
 Coeff:      0.124D-02-0.163D-01 0.108D-01 0.102D+00 0.157D+00-0.234D-01
 Coeff:     -0.785D+00 0.157D+00 0.766D+00 0.632D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.02D-07 MaxDP=1.02D-04 DE=-5.54D-07 OVMax= 2.50D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00  1.25D+00
 E= -2901.18741769676     Delta-E=       -0.000000036250 Rises=F Damp=F
 DIIS: error= 4.93D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18741769676     IErMin=11 ErrMin= 4.93D-06
 ErrMax= 4.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-09 BMatP= 2.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03-0.851D-03-0.280D-02-0.922D-02 0.213D-01 0.891D-01
 Coeff-Com: -0.208D-01-0.159D+00-0.118D-01 0.274D+00 0.820D+00
 Coeff:      0.144D-03-0.851D-03-0.280D-02-0.922D-02 0.213D-01 0.891D-01
 Coeff:     -0.208D-01-0.159D+00-0.118D-01 0.274D+00 0.820D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.96D-07 MaxDP=3.36D-05 DE=-3.62D-08 OVMax= 8.81D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00  1.34D+00
                    CP:  1.24D+00
 E= -2901.18741770531     Delta-E=       -0.000000008549 Rises=F Damp=F
 DIIS: error= 4.25D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18741770531     IErMin=12 ErrMin= 4.25D-06
 ErrMax= 4.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 5.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-03 0.298D-02-0.326D-02-0.243D-01-0.235D-01 0.407D-01
 Coeff-Com:  0.155D+00-0.101D+00-0.167D+00 0.139D-01 0.355D+00 0.752D+00
 Coeff:     -0.193D-03 0.298D-02-0.326D-02-0.243D-01-0.235D-01 0.407D-01
 Coeff:      0.155D+00-0.101D+00-0.167D+00 0.139D-01 0.355D+00 0.752D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.21D-05 DE=-8.55D-09 OVMax= 3.47D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.35D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.65D+00  1.37D+00
                    CP:  1.30D+00  1.52D+00
 E= -2901.18741770969     Delta-E=       -0.000000004386 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18741770969     IErMin=13 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 3.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-03 0.973D-03 0.707D-03 0.165D-03-0.126D-01-0.343D-01
 Coeff-Com:  0.261D-01 0.681D-01-0.203D-01-0.132D+00-0.392D+00 0.181D+00
 Coeff-Com:  0.131D+01
 Coeff:     -0.108D-03 0.973D-03 0.707D-03 0.165D-03-0.126D-01-0.343D-01
 Coeff:      0.261D-01 0.681D-01-0.203D-01-0.132D+00-0.392D+00 0.181D+00
 Coeff:      0.131D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.71D-07 MaxDP=1.88D-05 DE=-4.39D-09 OVMax= 5.53D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.37D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.38D+00
                    CP:  1.38D+00  2.38D+00  2.47D+00
 E= -2901.18741771631     Delta-E=       -0.000000006624 Rises=F Damp=F
 DIIS: error= 3.46D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18741771631     IErMin=14 ErrMin= 3.46D-06
 ErrMax= 3.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 2.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-03-0.392D-02 0.518D-02 0.357D-01 0.301D-01-0.777D-01
 Coeff-Com: -0.220D+00 0.182D+00 0.251D+00-0.931D-01-0.729D+00-0.116D+01
 Coeff-Com:  0.699D+00 0.208D+01
 Coeff:      0.224D-03-0.392D-02 0.518D-02 0.357D-01 0.301D-01-0.777D-01
 Coeff:     -0.220D+00 0.182D+00 0.251D+00-0.931D-01-0.729D+00-0.116D+01
 Coeff:      0.699D+00 0.208D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.16D-07 MaxDP=4.76D-05 DE=-6.62D-09 OVMax= 1.41D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.84D-07    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.72D+00  1.43D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18741772914     Delta-E=       -0.000000012823 Rises=F Damp=F
 DIIS: error= 2.24D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18741772914     IErMin=15 ErrMin= 2.24D-06
 ErrMax= 2.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-10 BMatP= 1.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-03-0.251D-02 0.167D-02 0.150D-01 0.248D-01-0.309D-02
 Coeff-Com: -0.122D+00 0.195D-01 0.133D+00 0.733D-01 0.198D-01-0.706D+00
 Coeff-Com: -0.844D+00 0.950D+00 0.144D+01
 Coeff:      0.187D-03-0.251D-02 0.167D-02 0.150D-01 0.248D-01-0.309D-02
 Coeff:     -0.122D+00 0.195D-01 0.133D+00 0.733D-01 0.198D-01-0.706D+00
 Coeff:     -0.844D+00 0.950D+00 0.144D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.41D-07 MaxDP=5.13D-05 DE=-1.28D-08 OVMax= 1.51D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  1.47D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
 E= -2901.18741773605     Delta-E=       -0.000000006910 Rises=F Damp=F
 DIIS: error= 9.17D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18741773605     IErMin=16 ErrMin= 9.17D-07
 ErrMax= 9.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 8.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04 0.450D-03-0.109D-02-0.644D-02-0.142D-02 0.250D-01
 Coeff-Com:  0.296D-01-0.516D-01-0.397D-01 0.602D-01 0.238D+00 0.159D+00
 Coeff-Com: -0.519D+00-0.374D+00 0.483D+00 0.998D+00
 Coeff:     -0.113D-04 0.450D-03-0.109D-02-0.644D-02-0.142D-02 0.250D-01
 Coeff:      0.296D-01-0.516D-01-0.397D-01 0.602D-01 0.238D+00 0.159D+00
 Coeff:     -0.519D+00-0.374D+00 0.483D+00 0.998D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.03D-05 DE=-6.91D-09 OVMax= 5.81D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.87D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.48D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.41D+00
 E= -2901.18741773704     Delta-E=       -0.000000000992 Rises=F Damp=F
 DIIS: error= 5.34D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18741773704     IErMin=17 ErrMin= 5.34D-07
 ErrMax= 5.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-11 BMatP= 2.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.324D-04 0.539D-03-0.649D-03-0.451D-02-0.413D-02 0.915D-02
 Coeff-Com:  0.283D-01-0.203D-01-0.337D-01 0.719D-02 0.823D-01 0.157D+00
 Coeff-Com: -0.212D-01-0.298D+00-0.636D-01 0.339D+00 0.823D+00
 Coeff:     -0.324D-04 0.539D-03-0.649D-03-0.451D-02-0.413D-02 0.915D-02
 Coeff:      0.283D-01-0.203D-01-0.337D-01 0.719D-02 0.823D-01 0.157D+00
 Coeff:     -0.212D-01-0.298D+00-0.636D-01 0.339D+00 0.823D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.75D-08 MaxDP=5.11D-06 DE=-9.92D-10 OVMax= 1.31D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.41D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.48D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  1.49D+00  1.23D+00
 E= -2901.18741773711     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 4.92D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18741773711     IErMin=18 ErrMin= 4.92D-07
 ErrMax= 4.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 8.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04-0.283D-03 0.515D-03 0.327D-02 0.150D-02-0.113D-01
 Coeff-Com: -0.167D-01 0.237D-01 0.215D-01-0.269D-01-0.102D+00-0.906D-01
 Coeff-Com:  0.231D+00 0.170D+00-0.190D+00-0.440D+00-0.708D-01 0.150D+01
 Coeff:      0.118D-04-0.283D-03 0.515D-03 0.327D-02 0.150D-02-0.113D-01
 Coeff:     -0.167D-01 0.237D-01 0.215D-01-0.269D-01-0.102D+00-0.906D-01
 Coeff:      0.231D+00 0.170D+00-0.190D+00-0.440D+00-0.708D-01 0.150D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.34D-08 MaxDP=4.77D-06 DE=-6.73D-11 OVMax= 1.12D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.48D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.63D+00  2.29D+00
 E= -2901.18741773738     Delta-E=       -0.000000000269 Rises=F Damp=F
 DIIS: error= 4.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18741773738     IErMin=19 ErrMin= 4.14D-07
 ErrMax= 4.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 5.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-04-0.419D-03 0.465D-03 0.313D-02 0.369D-02-0.436D-02
 Coeff-Com: -0.211D-01 0.103D-01 0.236D-01 0.667D-02-0.467D-01-0.105D+00
 Coeff-Com: -0.101D+00 0.256D+00 0.136D+00-0.189D+00-0.861D+00-0.383D+00
 Coeff-Com:  0.227D+01
 Coeff:      0.276D-04-0.419D-03 0.465D-03 0.313D-02 0.369D-02-0.436D-02
 Coeff:     -0.211D-01 0.103D-01 0.236D-01 0.667D-02-0.467D-01-0.105D+00
 Coeff:     -0.101D+00 0.256D+00 0.136D+00-0.189D+00-0.861D+00-0.383D+00
 Coeff:      0.227D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.69D-08 MaxDP=8.12D-06 DE=-2.69D-10 OVMax= 1.80D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.76D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.07D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  1.49D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  2.32D+00  3.00D+00  2.99D+00
 E= -2901.18741773762     Delta-E=       -0.000000000241 Rises=F Damp=F
 DIIS: error= 2.92D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18741773762     IErMin=20 ErrMin= 2.92D-07
 ErrMax= 2.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 4.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-05 0.189D-03-0.373D-03-0.243D-02-0.678D-03 0.905D-02
 Coeff-Com:  0.122D-01-0.201D-01-0.152D-01 0.237D-01 0.881D-01 0.564D-01
 Coeff-Com: -0.212D+00-0.114D+00 0.186D+00 0.358D+00-0.296D-01-0.130D+01
 Coeff-Com:  0.168D+00 0.179D+01
 Coeff:     -0.618D-05 0.189D-03-0.373D-03-0.243D-02-0.678D-03 0.905D-02
 Coeff:      0.122D-01-0.201D-01-0.152D-01 0.237D-01 0.881D-01 0.564D-01
 Coeff:     -0.212D+00-0.114D+00 0.186D+00 0.358D+00-0.296D-01-0.130D+01
 Coeff:      0.168D+00 0.179D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.24D-08 MaxDP=8.77D-06 DE=-2.41D-10 OVMax= 1.86D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18741773779     Delta-E=       -0.000000000168 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18741773779     IErMin=20 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-12 BMatP= 2.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.747D-04-0.207D-03-0.982D-03-0.675D-03 0.251D-02 0.576D-02
 Coeff-Com: -0.493D-02-0.737D-02 0.355D-03 0.249D-01 0.377D-01 0.263D-01
 Coeff-Com: -0.109D+00-0.386D-01 0.104D+00 0.391D+00 0.838D-01-0.107D+01
 Coeff-Com:  0.121D+00 0.143D+01
 Coeff:      0.747D-04-0.207D-03-0.982D-03-0.675D-03 0.251D-02 0.576D-02
 Coeff:     -0.493D-02-0.737D-02 0.355D-03 0.249D-01 0.377D-01 0.263D-01
 Coeff:     -0.109D+00-0.386D-01 0.104D+00 0.391D+00 0.838D-01-0.107D+01
 Coeff:      0.121D+00 0.143D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.78D-08 MaxDP=5.19D-06 DE=-1.68D-10 OVMax= 1.07D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.78D-08    CP:  1.00D+00
 E= -2901.18741773783     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 6.24D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18741773783     IErMin=20 ErrMin= 6.24D-08
 ErrMax= 6.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 6.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04 0.133D-03-0.243D-03-0.109D-02-0.431D-03 0.304D-02
 Coeff-Com:  0.117D-03-0.385D-02-0.163D-01 0.699D-02 0.417D-01 0.576D-02
 Coeff-Com: -0.540D-01-0.589D-01 0.823D-01 0.352D+00-0.229D+00-0.465D+00
 Coeff-Com:  0.195D+00 0.114D+01
 Coeff:      0.120D-04 0.133D-03-0.243D-03-0.109D-02-0.431D-03 0.304D-02
 Coeff:      0.117D-03-0.385D-02-0.163D-01 0.699D-02 0.417D-01 0.576D-02
 Coeff:     -0.540D-01-0.589D-01 0.823D-01 0.352D+00-0.229D+00-0.465D+00
 Coeff:      0.195D+00 0.114D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=1.49D-06 DE=-3.91D-11 OVMax= 3.25D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.41D-09    CP:  1.00D+00  1.30D+00
 E= -2901.18741773790     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 5.06D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18741773790     IErMin=20 ErrMin= 5.06D-08
 ErrMax= 5.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-13 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.929D-05-0.212D-05-0.362D-04-0.174D-03 0.273D-03 0.244D-03
 Coeff-Com: -0.117D-03-0.278D-02-0.237D-02-0.230D-02 0.126D-01 0.120D-02
 Coeff-Com: -0.188D-01-0.507D-01 0.248D-01 0.143D+00-0.765D-01-0.221D+00
 Coeff-Com:  0.173D+00 0.102D+01
 Coeff:     -0.929D-05-0.212D-05-0.362D-04-0.174D-03 0.273D-03 0.244D-03
 Coeff:     -0.117D-03-0.278D-02-0.237D-02-0.230D-02 0.126D-01 0.120D-02
 Coeff:     -0.188D-01-0.507D-01 0.248D-01 0.143D+00-0.765D-01-0.221D+00
 Coeff:      0.173D+00 0.102D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.19D-09 MaxDP=3.51D-07 DE=-7.91D-11 OVMax= 7.86D-07

 Error on total polarization charges =  0.01221
 SCF Done:  E(UBHandHLYP) =  -2901.18741774     A.U. after   23 cycles
            NFock= 23  Conv=0.32D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896816870478D+03 PE=-1.078827185412D+04 EE= 3.022749132527D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 19:31:11 2021, MaxMem=   805306368 cpu:      6856.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Tue Mar  9 19:31:30 2021, MaxMem=   805306368 cpu:        56.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 19:31:30 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 19:34:43 2021, MaxMem=   805306368 cpu:       577.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.74175800D+00-7.60669104D+00 8.54923617D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000180129   -0.000085558   -0.000069088
      2        6          -0.000213072    0.000009216   -0.001364942
      3        1           0.000423330   -0.000723865   -0.000418411
      4        1           0.000159120    0.000375773    0.000049956
      5        1           0.000364065   -0.000382860    0.000805683
      6        1          -0.000234979   -0.000163907    0.000255549
      7        6          -0.000309436   -0.000588964   -0.000488473
      8        6          -0.000244400    0.001000426    0.000261882
      9        1          -0.000523710    0.000434467    0.001952864
     10        1          -0.001544512   -0.000494396   -0.000574599
     11        1          -0.000014870   -0.000758353   -0.000576906
     12        1           0.000539822   -0.000736352   -0.001805630
     13       29           0.000231040   -0.000172145    0.000166789
     14       17           0.000242005    0.000104732    0.000359566
     15        8          -0.005606757    0.012430372   -0.002828968
     16        8          -0.003175279    0.001089996    0.000234270
     17        1           0.000648228   -0.001452591   -0.000841232
     18        1           0.002015953   -0.000245485    0.000453773
     19        1           0.002151147   -0.000070217   -0.000242062
     20        1           0.003393508   -0.012133587    0.003220170
     21        7           0.001502204    0.000224058   -0.001389586
     22        6           0.004108573    0.001049963   -0.000474757
     23        8          -0.005841417   -0.002157765   -0.001062394
     24        8           0.002801925    0.002288669    0.002200199
     25        1          -0.001873029   -0.000892917   -0.000313306
     26        1          -0.000439314    0.000531491    0.000797377
     27        1          -0.000050730   -0.000295078    0.000209886
     28        1          -0.001028823    0.000554754   -0.000378466
     29        6           0.000352298   -0.000075033   -0.000104103
     30        7           0.001038360    0.000294693   -0.000114760
     31        8           0.001088528    0.000735377    0.000740513
     32        8           0.001290172    0.000160334    0.000587316
     33        1           0.000068696    0.000057179    0.000097608
     34        1          -0.000220960   -0.000073848   -0.000607127
     35        1          -0.001277814    0.000161422    0.001261408
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012430372 RMS     0.002186192
 Leave Link  716 at Tue Mar  9 19:34:43 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  33 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   31   32   33
 DE= -4.32D-04 DEPred=-4.36D-04 R= 9.92D-01
 TightC=F SS=  1.41D+00  RLast= 2.63D-01 DXNew= 4.2426D-01 7.8938D-01
 Trust test= 9.92D-01 RLast= 2.63D-01 DXMaxT set to 4.24D-01
 ITU=  1  0 -1  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0
 ITU= -1  0  0  0  1  0 -1  1  0  0  1  0  0
 Linear search step of   0.526 exceeds DXMaxT=   0.424 but not scaled.
 Quartic linear search produced a step of  2.00000.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.77542   0.00018  -0.00272   0.00000  -0.00272  -7.77814
    Y1       -3.34283  -0.00009  -0.04559   0.00000  -0.04559  -3.38843
    Z1       -0.66357  -0.00007  -0.02582   0.00000  -0.02582  -0.68939
    X2       -5.27524  -0.00021  -0.01788   0.00000  -0.01788  -5.29312
    Y2       -3.00400   0.00001   0.00610   0.00000   0.00610  -2.99790
    Z2        0.69937  -0.00136  -0.00545   0.00000  -0.00545   0.69391
    X3       -9.23342   0.00042  -0.01534   0.00000  -0.01534  -9.24875
    Y3       -2.29211  -0.00072  -0.00928   0.00000  -0.00928  -2.30139
    Z3        0.32037  -0.00042  -0.07968   0.00000  -0.07968   0.24070
    X4       -8.35295   0.00016   0.00147   0.00000   0.00147  -8.35149
    Y4       -5.30871   0.00038  -0.04751   0.00000  -0.04751  -5.35621
    Z4       -0.63463   0.00005   0.04135   0.00000   0.04135  -0.59328
    X5       -7.68560   0.00036   0.01620   0.00000   0.01620  -7.66940
    Y5       -2.69260  -0.00038  -0.11595   0.00000  -0.11595  -2.80855
    Z5       -2.60705   0.00081  -0.05219   0.00000  -0.05219  -2.65924
    X6       -5.37880  -0.00023  -0.03479   0.00000  -0.03479  -5.41359
    Y6       -3.79919  -0.00016   0.05333   0.00000   0.05333  -3.74586
    Z6        2.58627   0.00026   0.01305   0.00000   0.01305   2.59931
    X7        6.29811  -0.00031   0.02359   0.00000   0.02359   6.32170
    Y7        5.45395  -0.00059  -0.02970   0.00000  -0.02970   5.42424
    Z7       -1.01003  -0.00049  -0.03899   0.00000  -0.03899  -1.04902
    X8        4.57565  -0.00024   0.04042   0.00000   0.04042   4.61608
    Y8        3.71417   0.00100  -0.00838   0.00000  -0.00838   3.70580
    Z8        0.50980   0.00026  -0.00572   0.00000  -0.00572   0.50408
    X9        6.40302  -0.00052  -0.01492   0.00000  -0.01492   6.38810
    Y9        4.87995   0.00043  -0.03261   0.00000  -0.03261   4.84734
    Z9       -2.98024   0.00195  -0.03621   0.00000  -0.03621  -3.01645
   X10        8.18151  -0.00154   0.03781   0.00000   0.03781   8.21933
   Y10        5.38937  -0.00049  -0.04115   0.00000  -0.04115   5.34821
   Z10       -0.20067  -0.00057  -0.07132   0.00000  -0.07132  -0.27199
   X11        5.68628  -0.00001   0.03778   0.00000   0.03778   5.72406
   Y11        7.40992  -0.00076  -0.02736   0.00000  -0.02736   7.38256
   Z11       -0.91201  -0.00058  -0.03340   0.00000  -0.03340  -0.94541
   X12        4.44990   0.00054   0.09650   0.00000   0.09650   4.54639
   Y12        4.43105  -0.00074  -0.01140   0.00000  -0.01140   4.41965
   Z12        2.43801  -0.00181  -0.00262   0.00000  -0.00262   2.43538
   X13        2.61936   0.00023  -0.02457   0.00000  -0.02457   2.59479
   Y13       -1.53285  -0.00017   0.02755   0.00000   0.02755  -1.50530
   Z13        0.39644   0.00017   0.03142   0.00000   0.03142   0.42786
   X14        4.83711   0.00024  -0.00906   0.00000  -0.00906   4.82805
   Y14       -5.06002   0.00010   0.01079   0.00000   0.01079  -5.04923
   Z14        1.18315   0.00036  -0.05473   0.00000  -0.05473   1.12842
   X15        1.08556  -0.00561  -0.05013   0.00000  -0.05013   1.03543
   Y15       -0.80805   0.01243  -0.02620   0.00000  -0.02620  -0.83424
   Z15        4.63603  -0.00283   0.03982   0.00000   0.03982   4.67585
   X16        3.37565  -0.00318  -0.05532   0.00000  -0.05532   3.32033
   Y16       -1.48256   0.00109   0.13226   0.00000   0.13226  -1.35031
   Z16       -3.93420   0.00023   0.00432   0.00000   0.00432  -3.92988
   X17        4.24044   0.00065   0.07842   0.00000   0.07842   4.31886
   Y17       -2.94437  -0.00145   0.20052   0.00000   0.20052  -2.74385
   Z17       -4.53261  -0.00084  -0.00515   0.00000  -0.00515  -4.53776
   X18        1.96042   0.00202  -0.06299   0.00000  -0.06299   1.89743
   Y18       -1.24959  -0.00025   0.00532   0.00000   0.00532  -1.24426
   Z18       -5.03295   0.00045  -0.00311   0.00000  -0.00311  -5.03606
   X19       -0.02450   0.00215   0.00004   0.00000   0.00004  -0.02447
   Y19       -1.84650  -0.00007  -0.06634   0.00000  -0.06634  -1.91284
   Z19        5.61070  -0.00024   0.05280   0.00000   0.05280   5.66350
   X20        0.53308   0.00339  -0.07580   0.00000  -0.07580   0.45728
   Y20        0.90890  -0.01213  -0.03960   0.00000  -0.03960   0.86931
   Z20        4.90902   0.00322   0.08164   0.00000   0.08164   4.99066
   X21       -4.68784   0.00150  -0.03867   0.00000  -0.03867  -4.72651
   Y21       -0.26631   0.00022   0.01861   0.00000   0.01861  -0.24770
   Z21        1.02011  -0.00139  -0.06245   0.00000  -0.06245   0.95766
   X22       -2.96725   0.00411   0.00394   0.00000   0.00394  -2.96331
   Y22       -4.23031   0.00105  -0.00925   0.00000  -0.00925  -4.23955
   Z22       -0.51080  -0.00047   0.04820   0.00000   0.04820  -0.46260
   X23       -0.90136  -0.00584  -0.00471   0.00000  -0.00471  -0.90607
   Y23       -3.30138  -0.00216   0.00938   0.00000   0.00938  -3.29200
   Z23       -0.27609  -0.00106   0.04784   0.00000   0.04784  -0.22825
   X24       -3.25844   0.00280   0.03546   0.00000   0.03546  -3.22298
   Y24       -6.34222   0.00229  -0.03412   0.00000  -0.03412  -6.37634
   Z24       -1.73276   0.00220   0.09488   0.00000   0.09488  -1.63788
   X25       -4.97434  -0.00187   0.04314   0.00000   0.04314  -4.93120
   Y25       -6.89510  -0.00089  -0.04458   0.00000  -0.04458  -6.93968
   Z25       -1.83269  -0.00031   0.08754   0.00000   0.08754  -1.74514
   X26       -5.65014  -0.00044  -0.03495   0.00000  -0.03495  -5.68508
   Y26        0.47876   0.00053   0.03877   0.00000   0.03877   0.51753
   Z26        2.49755   0.00080  -0.07395   0.00000  -0.07395   2.42360
   X27       -5.15282  -0.00005  -0.05929   0.00000  -0.05929  -5.21211
   Y27        0.75145  -0.00030  -0.01916   0.00000  -0.01916   0.73229
   Z27       -0.54039   0.00021  -0.07839   0.00000  -0.07839  -0.61878
   X28       -2.80581  -0.00103  -0.03955   0.00000  -0.03955  -2.84536
   Y28        0.01192   0.00055   0.04746   0.00000   0.04746   0.05938
   Z28        1.31875  -0.00038  -0.07585   0.00000  -0.07585   1.24290
   X29        1.84149   0.00035   0.01520   0.00000   0.01520   1.85669
   Y29        3.63472  -0.00008   0.02821   0.00000   0.02821   3.66293
   Z29       -0.36497  -0.00010   0.06596   0.00000   0.06596  -0.29901
   X30        5.49001   0.00104   0.01088   0.00000   0.01088   5.50090
   Y30        1.09182   0.00029  -0.01909   0.00000  -0.01909   1.07273
   Z30        0.63208  -0.00011  -0.02816   0.00000  -0.02816   0.60392
   X31        0.64414   0.00109  -0.02123   0.00000  -0.02123   0.62291
   Y31        1.66567   0.00074   0.04680   0.00000   0.04680   1.71247
   Z31       -0.32722   0.00074   0.11524   0.00000   0.11524  -0.21197
   X32        0.68633   0.00129   0.03525   0.00000   0.03525   0.72158
   Y32        5.68003   0.00016   0.04373   0.00000   0.04373   5.72376
   Z32       -1.04962   0.00059   0.08041   0.00000   0.08041  -0.96921
   X33        1.74420   0.00007   0.06874   0.00000   0.06874   1.81294
   Y33        7.14855   0.00006   0.02321   0.00000   0.02321   7.17175
   Z33       -1.04029   0.00010   0.03961   0.00000   0.03961  -1.00068
   X34        6.56743  -0.00022   0.04782   0.00000   0.04782   6.61525
   Y34        0.84052  -0.00007  -0.03041   0.00000  -0.03041   0.81011
   Z34        2.18347  -0.00061  -0.05373   0.00000  -0.05373   2.12975
   X35        6.60669  -0.00128  -0.03076   0.00000  -0.03076   6.57592
   Y35        0.71627   0.00016  -0.03438   0.00000  -0.03438   0.68189
   Z35       -0.87366   0.00126  -0.05716   0.00000  -0.05716  -0.93082
         Item               Value     Threshold  Converged?
 Maximum Force            0.012430     0.000450     NO 
 RMS     Force            0.002186     0.000300     NO 
 Maximum Displacement     0.200521     0.001800     NO 
 RMS     Displacement     0.051357     0.001200     NO 
 Predicted change in Energy=-4.794546D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 19:34:43 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.116017   -1.793078   -0.364807
      2          6           0       -2.801000   -1.586422    0.367204
      3          1           0       -4.894230   -1.217843    0.127371
      4          1           0       -4.419416   -2.834386   -0.313950
      5          1           0       -4.058471   -1.486219   -1.407208
      6          1           0       -2.864749   -1.982222    1.375497
      7          6           0        3.345297    2.870385   -0.555116
      8          6           0        2.442722    1.961022    0.266748
      9          1           0        3.380435    2.565101   -1.596239
     10          1           0        4.349482    2.830153   -0.143931
     11          1           0        3.029041    3.906682   -0.500290
     12          1           0        2.405847    2.338776    1.288748
     13         29           0        1.373103   -0.796569    0.226416
     14         17           0        2.554892   -2.671937    0.597136
     15          8           0        0.547925   -0.441463    2.474353
     16          8           0        1.757044   -0.714552   -2.079603
     17          1           0        2.285445   -1.451985   -2.401280
     18          1           0        1.004077   -0.658437   -2.664967
     19          1           0       -0.012947   -1.012232    2.996995
     20          1           0        0.241980    0.460017    2.640941
     21          7           0       -2.501162   -0.131077    0.506772
     22          6           0       -1.568114   -2.243476   -0.244798
     23          8           0       -0.479469   -1.742052   -0.120784
     24          8           0       -1.705529   -3.374213   -0.866731
     25          1           0       -2.609481   -3.672323   -0.923491
     26          1           0       -3.008417    0.273867    1.282512
     27          1           0       -2.758128    0.387514   -0.327445
     28          1           0       -1.505698    0.031424    0.657715
     29          6           0        0.982520    1.938342   -0.158231
     30          7           0        2.910951    0.567667    0.319582
     31          8           0        0.329628    0.906199   -0.112171
     32          8           0        0.381844    3.028882   -0.512884
     33          1           0        0.959369    3.795129   -0.529536
     34          1           0        3.500640    0.428694    1.127015
     35          1           0        3.479828    0.360841   -0.492570
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519150   0.000000
     3  H    1.085702   2.138920   0.000000
     4  H    1.085799   2.154218   1.741673   0.000000
     5  H    1.088151   2.177111   1.767895   1.772864   0.000000
     6  H    2.151768   1.085070   2.502176   2.448960   3.068295
     7  C    8.800870   7.647926   9.223297   9.638119   8.632604
     8  C    7.583481   6.331751   7.997217   8.391787   7.546596
     9  H    8.758250   7.700675   9.260215   9.572691   8.472677
    10  H    9.648198   8.420023  10.094854  10.440760   9.535230
    11  H    9.140977   8.057053   9.456899  10.047697   8.952023
    12  H    7.895642   6.585414   8.203015   8.712890   7.980362
    13  Cu   5.610081   4.250509   6.282256   6.164249   5.713698
    14  Cl   6.796967   5.469625   7.604241   7.035441   7.011412
    15  O    5.624949   4.119018   5.977303   6.178608   6.113667
    16  O    6.212615   5.246217   7.025915   6.764605   5.904897
    17  H    6.726238   5.792624   7.615552   7.157034   6.421419
    18  H    5.726562   4.953163   6.549818   6.298913   5.281721
    19  H    5.361587   3.875401   5.666034   5.805133   5.998994
    20  H    5.753529   4.314803   5.959355   6.427526   6.218459
    21  N    2.475814   1.492451   2.655519   3.414844   2.815127
    22  C    2.590187   1.525213   3.500497   2.912710   2.850704
    23  O    3.645083   2.377364   4.452695   4.093126   3.811770
    24  O    2.926152   2.432868   3.975673   2.821729   3.064795
    25  H    2.472517   2.460398   3.514094   2.085556   2.666947
    26  H    2.865781   2.083623   2.667554   3.768401   3.381584
    27  H    2.569093   2.093035   2.710528   3.625010   2.523422
    28  H    3.344865   2.092756   3.650217   4.200804   3.617153
    29  C    6.321490   5.197601   6.676770   7.209999   6.220864
    30  N    7.444446   6.104813   8.009110   8.106146   7.468139
    31  O    5.207080   4.030358   5.644256   6.048645   5.162964
    32  O    6.595754   5.675040   6.803055   7.580869   6.395495
    33  H    7.550810   6.626131   7.734730   8.539805   7.337688
    34  H    8.073120   6.659480   8.613026   8.686274   8.199350
    35  H    7.896363   6.631731   8.544087   8.522877   7.814996
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.114169   0.000000
     8  C    6.704308   1.522183   0.000000
     9  H    8.277179   1.085528   2.171391   0.000000
    10  H    8.804132   1.085853   2.135364   1.765928   0.000000
    11  H    8.540171   1.084866   2.172028   1.767603   1.740537
    12  H    6.815991   2.136588   1.090203   3.053555   2.464090
    13  Cu   4.548137   4.236378   2.958044   4.318829   4.706283
    14  Cl   5.518520   5.715746   4.646079   5.737507   5.834615
    15  O    3.902277   5.288791   3.773024   5.799333   5.657801
    16  O    5.908102   4.206944   3.624115   3.691228   4.799218
    17  H    6.408563   4.818142   4.334942   4.240764   5.262374
    18  H    5.748527   4.731318   4.186432   4.144931   5.451386
    19  H    3.420952   6.242597   4.724913   6.738706   6.607581
    20  H    4.149415   5.065099   3.568343   5.677585   5.499511
    21  N    2.076925   6.657136   5.373684   6.803324   7.491570
    22  C    2.091619   7.098555   5.833205   7.031141   7.795500
    23  O    2.825968   6.007667   4.733090   5.968869   6.650140
    24  O    2.882536   8.037596   6.852554   7.853322   8.699411
    25  H    2.864777   8.854497   7.660026   8.673935   9.555996
    26  H    2.262570   7.105523   5.795962   7.372543   7.918838
    27  H    2.920107   6.593048   5.466061   6.635788   7.517864
    28  H    2.533180   5.750027   4.412054   5.947615   6.539010
    29  C    5.703036   2.570786   1.520958   2.865431   3.483097
    30  N    6.401218   2.501253   1.470874   2.807228   2.720857
    31  O    4.556333   3.626084   2.391945   3.776485   4.456662
    32  O    6.262388   2.967989   2.448544   3.221848   3.989708
    33  H    7.185458   2.558996   2.489649   2.917599   3.545805
    34  H    6.811199   2.969099   2.051165   3.463350   2.846549
    35  H    7.016643   2.513926   2.052495   2.467130   2.641089
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.459137   0.000000
    13  Cu   5.038929   3.467780   0.000000
    14  Cl   6.686358   5.060414   2.247457   0.000000
    15  O    5.823298   3.547853   2.420793   3.539332   0.000000
    16  O    5.046583   4.592336   2.339201   3.410697   4.719646
    17  H    5.734283   5.291566   2.857748   3.248289   5.273701
    18  H    5.443033   5.155590   2.918108   4.135278   5.164084
    19  H    6.758728   4.471904   3.105439   3.886868   0.955777
    20  H    5.432729   3.168672   2.947605   4.397253   0.966447
    21  N    6.921041   5.548910   3.940991   5.659313   3.642067
    22  C    7.682678   6.256290   3.311546   4.229847   3.888271
    23  O    6.660470   5.192783   2.108675   3.253835   3.079255
    24  O    8.692633   7.361233   4.161393   4.559308   4.984167
    25  H    9.455863   8.135160   5.045118   5.475749   5.652699
    26  H    7.268192   5.794664   4.632374   6.332291   3.818344
    27  H    6.775377   5.752055   4.333114   6.200263   4.412172
    28  H    6.076385   4.585004   3.026398   4.878547   2.782295
    29  C    2.860003   2.068806   2.789309   4.929260   3.575310
    30  N    3.440226   2.081164   2.057862   3.270909   3.353397
    31  O    4.054672   2.885401   2.025562   4.272935   2.924715
    32  O    2.788968   2.796195   4.020353   6.201098   4.581971
    33  H    2.072882   2.742156   4.671866   6.755592   5.209736
    34  H    3.868711   2.207520   2.615103   3.284680   3.360211
    35  H    3.574389   2.870324   2.508950   3.352716   4.247632
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.962544   0.000000
    18  H    0.955384   1.530083   0.000000
    19  H    5.384545   5.883651   5.763447   0.000000
    20  H    5.094955   5.766757   5.475800   1.535995   0.000000
    21  N    5.016184   5.754404   4.756547   3.628893   3.525465
    22  C    4.093995   4.486289   3.871141   3.800490   4.348885
    23  O    3.145588   3.595768   3.138152   3.235866   3.605097
    24  O    4.531476   4.688036   4.236869   4.834476   5.549583
    25  H    5.399217   5.574411   5.017375   5.402618   6.157291
    26  H    5.915269   6.676365   5.705426   3.683252   3.527756
    27  H    4.967029   5.755186   4.551066   4.532902   4.221045
    28  H    4.323757   5.092221   4.220793   2.964752   2.677921
    29  C    3.365917   4.268863   3.609355   4.433091   3.251032
    30  N    2.954940   3.445771   3.747936   4.267763   3.538884
    31  O    2.921496   3.824431   3.069158   3.669421   2.790410
    32  O    4.284750   5.221868   4.314505   5.367095   4.070042
    33  H    4.834895   5.726614   4.939262   6.040906   4.657204
    34  H    3.824857   4.178817   4.668383   4.233012   3.593301
    35  H    2.577427   2.890685   3.447837   5.124634   4.506926
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.428511   0.000000
    23  O    2.660134   1.204970   0.000000
    24  O    3.610744   1.297786   2.173386   0.000000
    25  H    3.820708   1.893851   2.984499   0.953530   0.000000
    26  H    1.011464   3.277829   3.525443   4.430039   4.538503
    27  H    1.015324   2.888783   3.125707   3.943270   4.106049
    28  H    1.019872   2.448182   2.191900   3.736607   4.175678
    29  C    4.106186   4.899063   3.960317   5.995900   6.705792
    30  N    5.460243   5.318182   4.125975   6.185276   7.070920
    31  O    3.077727   3.679601   2.769106   4.799287   5.500860
    32  O    4.397358   5.627785   4.863889   6.744031   7.350018
    33  H    5.335195   6.552404   5.735653   7.656033   8.285815
    34  H    6.059676   5.891912   4.702171   6.748431   7.639142
    35  H    6.083824   5.685559   4.498491   6.401450   7.316542
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633254   0.000000
    28  H    1.645391   1.632764   0.000000
    29  C    4.557827   4.052918   3.239341   0.000000
    30  N    6.004370   5.708725   4.461914   2.413690   0.000000
    31  O    3.672536   3.138409   2.174023   1.222173   2.638985
    32  O    4.723073   4.107388   3.730666   1.294553   3.625874
    33  H    5.605901   5.047025   4.653127   1.893690   3.866030
    34  H    6.512754   6.425676   5.043955   3.204968   1.009452
    35  H    6.727243   6.240198   5.127099   2.972683   1.012911
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160805   0.000000
    33  H    2.986082   0.959660   0.000000
    34  H    3.437864   4.379170   4.531567   0.000000
    35  H    3.219609   4.088565   4.260096   1.621139   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.14D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.560406   -1.529045   -0.329381
      2          6           0        3.360728   -0.908304    0.365795
      3          1           0        4.878616   -2.408424    0.222147
      4          1           0        5.399358   -0.839761   -0.326984
      5          1           0        4.336707   -1.819025   -1.354049
      6          1           0        3.639721   -0.550909    1.351599
      7          6           0       -4.231112   -1.171294   -0.520523
      8          6           0       -2.970364   -0.876877    0.280022
      9          1           0       -4.090354   -0.970028   -1.577902
     10          1           0       -5.035689   -0.544199   -0.148387
     11          1           0       -4.555755   -2.198888   -0.395647
     12          1           0       -3.150699   -1.140048    1.322501
     13         29           0       -0.529547    0.786623    0.121251
     14         17           0       -0.443575    3.021521    0.342392
     15          8           0       -0.043472    0.179642    2.413748
     16          8           0       -0.898826    0.781071   -2.188612
     17          1           0       -0.918822    1.664466   -2.570325
     18          1           0       -0.310939    0.270926   -2.742597
     19          1           0        0.743216    0.368070    2.922793
     20          1           0       -0.300126   -0.723686    2.642105
     21          7           0        2.291220   -1.927585    0.577049
     22          6           0        2.713349    0.286841   -0.326161
     23          8           0        1.532194    0.496534   -0.212783
     24          8           0        3.464110    1.098240   -1.006043
     25          1           0        4.378171    0.829904   -1.047357
     26          1           0        2.482904   -2.494966    1.392154
     27          1           0        2.207875   -2.555266   -0.216647
     28          1           0        1.378560   -1.489709    0.701362
     29          6           0       -1.754068   -1.710338   -0.093179
     30          7           0       -2.569003    0.537519    0.236850
     31          8           0       -0.631989   -1.226053   -0.082575
     32          8           0       -1.875830   -2.970457   -0.363625
     33          1           0       -2.785378   -3.276448   -0.357307
     34          1           0       -2.974767    1.038649    1.013522
     35          1           0       -2.923593    0.974164   -0.605525
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4994411      0.2813750      0.2191670
 Leave Link  202 at Tue Mar  9 19:34:43 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.0743927978 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2661
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     165
 GePol: Fraction of low-weight points (<1% of avg)   =       6.20%
 GePol: Cavity surface area                          =    354.396 Ang**2
 GePol: Cavity volume                                =    367.987 Ang**3
 Leave Link  301 at Tue Mar  9 19:34:43 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.07D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 19:34:47 2021, MaxMem=   805306368 cpu:        13.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 19:34:48 2021, MaxMem=   805306368 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.001166   -0.001618    0.001233 Ang=   0.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77364385746    
 Leave Link  401 at Tue Mar  9 19:35:07 2021, MaxMem=   805306368 cpu:        56.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21242763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2652.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.58D-15 for   2278    844.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2643.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.92D-10 for   2276   2262.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    321.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.85D-15 for   2403    892.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    159.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.08D-16 for   2658   1505.
 E= -2901.18221596628    
 DIIS: error= 1.88D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18221596628     IErMin= 1 ErrMin= 1.88D-03
 ErrMax= 1.88D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-02 BMatP= 1.59D-02
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.429 Goal=   None    Shift=    0.000
 Gap=     0.428 Goal=   None    Shift=    0.000
 GapD=    0.428 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.22D-04 MaxDP=6.58D-02              OVMax= 1.41D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.19D-04    CP:  1.00D+00
 E= -2901.18748272252     Delta-E=       -0.005266756247 Rises=F Damp=F
 DIIS: error= 3.00D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18748272252     IErMin= 2 ErrMin= 3.00D-04
 ErrMax= 3.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-04 BMatP= 1.59D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
 Coeff-Com: -0.101D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.100D+00 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.02D-05 MaxDP=6.46D-03 DE=-5.27D-03 OVMax= 4.16D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.32D-05    CP:  1.00D+00  1.08D+00
 E= -2901.18765859372     Delta-E=       -0.000175871197 Rises=F Damp=F
 DIIS: error= 3.54D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18765859372     IErMin= 2 ErrMin= 3.00D-04
 ErrMax= 3.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 5.45D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.54D-03
 Coeff-Com: -0.703D-01 0.533D+00 0.537D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.700D-01 0.531D+00 0.539D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=2.14D-03 DE=-1.76D-04 OVMax= 1.53D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  1.00D+00  1.08D+00  8.72D-01
 E= -2901.18771844308     Delta-E=       -0.000059849363 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18771844308     IErMin= 4 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 3.47D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com:  0.128D-03-0.469D-01 0.108D+00 0.939D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.128D-03-0.469D-01 0.108D+00 0.939D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.32D-06 MaxDP=7.69D-04 DE=-5.98D-05 OVMax= 8.14D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.23D-06    CP:  1.00D+00  1.08D+00  9.57D-01  1.03D+00
 E= -2901.18772476618     Delta-E=       -0.000006323100 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18772476618     IErMin= 5 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-06 BMatP= 1.38D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com:  0.484D-02-0.611D-01 0.189D-01 0.483D+00 0.554D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.483D-02-0.610D-01 0.188D-01 0.482D+00 0.555D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.95D-06 MaxDP=2.72D-04 DE=-6.32D-06 OVMax= 4.53D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.57D-06    CP:  1.00D+00  1.08D+00  9.71D-01  1.08D+00  9.54D-01
 E= -2901.18772697340     Delta-E=       -0.000002207214 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18772697340     IErMin= 6 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 5.22D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com:  0.133D-02-0.577D-02-0.236D-01-0.114D+00 0.149D+00 0.993D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.133D-02-0.577D-02-0.236D-01-0.114D+00 0.149D+00 0.993D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.68D-06 MaxDP=3.02D-04 DE=-2.21D-06 OVMax= 7.87D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  1.00D+00  1.08D+00  9.83D-01  1.10D+00  1.16D+00
                    CP:  1.54D+00
 E= -2901.18772960490     Delta-E=       -0.000002631506 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18772960490     IErMin= 7 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.68D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.155D-02 0.240D-01-0.159D-01-0.241D+00-0.173D+00 0.356D+00
 Coeff-Com:  0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.155D-02 0.240D-01-0.159D-01-0.240D+00-0.173D+00 0.355D+00
 Coeff:      0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.96D-06 MaxDP=3.68D-04 DE=-2.63D-06 OVMax= 9.60D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  1.00D+00  1.08D+00  9.85D-01  1.11D+00  1.37D+00
                    CP:  2.15D+00  2.02D+00
 E= -2901.18773233735     Delta-E=       -0.000002732443 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18773233735     IErMin= 8 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-07 BMatP= 1.24D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com: -0.280D-02 0.259D-01 0.179D-01-0.373D-01-0.321D+00-0.982D+00
 Coeff-Com:  0.781D+00 0.152D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.280D-02 0.259D-01 0.179D-01-0.372D-01-0.321D+00-0.981D+00
 Coeff:      0.780D+00 0.152D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.86D-06 MaxDP=7.73D-04 DE=-2.73D-06 OVMax= 2.02D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.90D-06    CP:  1.00D+00  1.08D+00  9.89D-01  1.13D+00  1.63D+00
                    CP:  3.00D+00  3.00D+00  2.68D+00
 E= -2901.18773677620     Delta-E=       -0.000004438853 Rises=F Damp=F
 DIIS: error= 7.05D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18773677620     IErMin= 9 ErrMin= 7.05D-05
 ErrMax= 7.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 9.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.649D-03-0.168D-01 0.211D-01 0.235D+00 0.617D-01-0.674D+00
 Coeff-Com: -0.911D+00 0.578D+00 0.171D+01
 Coeff:      0.649D-03-0.168D-01 0.211D-01 0.235D+00 0.617D-01-0.674D+00
 Coeff:     -0.911D+00 0.578D+00 0.171D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.19D-06 MaxDP=1.07D-03 DE=-4.44D-06 OVMax= 2.82D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.24D-06    CP:  1.00D+00  1.08D+00  9.95D-01  1.14D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18774011547     Delta-E=       -0.000003339276 Rises=F Damp=F
 DIIS: error= 2.29D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18774011547     IErMin=10 ErrMin= 2.29D-05
 ErrMax= 2.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 4.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-02-0.190D-01 0.343D-02 0.132D+00 0.155D+00 0.413D-01
 Coeff-Com: -0.761D+00-0.277D+00 0.830D+00 0.893D+00
 Coeff:      0.143D-02-0.190D-01 0.343D-02 0.132D+00 0.155D+00 0.413D-01
 Coeff:     -0.761D+00-0.277D+00 0.830D+00 0.893D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.49D-06 MaxDP=4.56D-04 DE=-3.34D-06 OVMax= 1.18D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.57D-06    CP:  1.00D+00  1.08D+00  9.98D-01  1.15D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
 E= -2901.18774058227     Delta-E=       -0.000000466799 Rises=F Damp=F
 DIIS: error= 7.89D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18774058227     IErMin=11 ErrMin= 7.89D-06
 ErrMax= 7.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.772D-03-0.183D-02-0.946D-02 0.156D-01 0.758D-01
 Coeff-Com:  0.188D-01-0.109D+00-0.104D+00 0.126D+00 0.988D+00
 Coeff:      0.134D-03-0.772D-03-0.183D-02-0.946D-02 0.156D-01 0.758D-01
 Coeff:      0.188D-01-0.109D+00-0.104D+00 0.126D+00 0.988D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.48D-07 MaxDP=7.55D-05 DE=-4.67D-07 OVMax= 1.95D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.94D-07    CP:  1.00D+00  1.08D+00  9.99D-01  1.15D+00  2.05D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.17D+00
 E= -2901.18774061628     Delta-E=       -0.000000034004 Rises=F Damp=F
 DIIS: error= 6.94D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18774061628     IErMin=12 ErrMin= 6.94D-06
 ErrMax= 6.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-03 0.282D-02-0.135D-02-0.260D-01-0.187D-01 0.267D-01
 Coeff-Com:  0.134D+00-0.104D-02-0.185D+00-0.959D-01 0.451D+00 0.714D+00
 Coeff:     -0.177D-03 0.282D-02-0.135D-02-0.260D-01-0.187D-01 0.267D-01
 Coeff:      0.134D+00-0.104D-02-0.185D+00-0.959D-01 0.451D+00 0.714D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.20D-07 MaxDP=2.11D-05 DE=-3.40D-08 OVMax= 6.38D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  1.00D+00  1.08D+00  9.99D-01  1.15D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.21D+00  1.27D+00
 E= -2901.18774063025     Delta-E=       -0.000000013971 Rises=F Damp=F
 DIIS: error= 6.47D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18774063025     IErMin=13 ErrMin= 6.47D-06
 ErrMax= 6.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.825D-04 0.738D-03 0.520D-03 0.197D-03-0.881D-02-0.245D-01
 Coeff-Com:  0.465D-02 0.450D-01 0.204D-01-0.613D-01-0.352D+00 0.894D-01
 Coeff-Com:  0.129D+01
 Coeff:     -0.825D-04 0.738D-03 0.520D-03 0.197D-03-0.881D-02-0.245D-01
 Coeff:      0.465D-02 0.450D-01 0.204D-01-0.613D-01-0.352D+00 0.894D-01
 Coeff:      0.129D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.74D-07 MaxDP=2.97D-05 DE=-1.40D-08 OVMax= 9.74D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.00D+00  1.08D+00  9.99D-01  1.15D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.24D+00  1.74D+00  2.17D+00
 E= -2901.18774064958     Delta-E=       -0.000000019327 Rises=F Damp=F
 DIIS: error= 5.68D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18774064958     IErMin=14 ErrMin= 5.68D-06
 ErrMax= 5.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 7.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-03-0.312D-02 0.170D-02 0.305D-01 0.206D-01-0.343D-01
 Coeff-Com: -0.167D+00 0.152D-01 0.232D+00 0.104D+00-0.685D+00-0.896D+00
 Coeff-Com:  0.324D+00 0.206D+01
 Coeff:      0.181D-03-0.312D-02 0.170D-02 0.305D-01 0.206D-01-0.343D-01
 Coeff:     -0.167D+00 0.152D-01 0.232D+00 0.104D+00-0.685D+00-0.896D+00
 Coeff:      0.324D+00 0.206D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.24D-07 MaxDP=6.97D-05 DE=-1.93D-08 OVMax= 2.31D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.00D+00  1.08D+00  1.00D+00  1.15D+00  2.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.29D+00  2.76D+00  3.00D+00  3.00D+00
 E= -2901.18774068521     Delta-E=       -0.000000035630 Rises=F Damp=F
 DIIS: error= 3.84D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18774068521     IErMin=15 ErrMin= 3.84D-06
 ErrMax= 3.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 5.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-03-0.190D-02 0.260D-03 0.118D-01 0.169D-01 0.980D-02
 Coeff-Com: -0.761D-01-0.331D-01 0.770D-01 0.103D+00 0.329D-01-0.524D+00
 Coeff-Com: -0.123D+01 0.102D+01 0.159D+01
 Coeff:      0.144D-03-0.190D-02 0.260D-03 0.118D-01 0.169D-01 0.980D-02
 Coeff:     -0.761D-01-0.331D-01 0.770D-01 0.103D+00 0.329D-01-0.524D+00
 Coeff:     -0.123D+01 0.102D+01 0.159D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.28D-07 MaxDP=9.37D-05 DE=-3.56D-08 OVMax= 3.09D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.84D-07    CP:  1.00D+00  1.08D+00  1.00D+00  1.15D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.35D+00  3.00D+00  3.00D+00  3.00D+00  2.86D+00
 E= -2901.18774071110     Delta-E=       -0.000000025894 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18774071110     IErMin=16 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-10 BMatP= 2.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.461D-05 0.281D-03-0.385D-03-0.479D-02-0.440D-03 0.140D-01
 Coeff-Com:  0.223D-01-0.150D-01-0.428D-01 0.376D-02 0.221D+00 0.853D-01
 Coeff-Com: -0.508D+00-0.307D+00 0.565D+00 0.967D+00
 Coeff:     -0.461D-05 0.281D-03-0.385D-03-0.479D-02-0.440D-03 0.140D-01
 Coeff:      0.223D-01-0.150D-01-0.428D-01 0.376D-02 0.221D+00 0.853D-01
 Coeff:     -0.508D+00-0.307D+00 0.565D+00 0.967D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.08D-07 MaxDP=3.58D-05 DE=-2.59D-08 OVMax= 1.15D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  1.00D+00  1.08D+00  1.00D+00  1.15D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00
 E= -2901.18774071444     Delta-E=       -0.000000003343 Rises=F Damp=F
 DIIS: error= 8.62D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18774071444     IErMin=17 ErrMin= 8.62D-07
 ErrMax= 8.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 6.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-04 0.411D-03-0.200D-03-0.372D-02-0.273D-02 0.383D-02
 Coeff-Com:  0.205D-01-0.130D-02-0.276D-01-0.153D-01 0.796D-01 0.122D+00
 Coeff-Com:  0.261D-01-0.297D+00-0.675D-01 0.345D+00 0.818D+00
 Coeff:     -0.249D-04 0.411D-03-0.200D-03-0.372D-02-0.273D-02 0.383D-02
 Coeff:      0.205D-01-0.130D-02-0.276D-01-0.153D-01 0.796D-01 0.122D+00
 Coeff:      0.261D-01-0.297D+00-0.675D-01 0.345D+00 0.818D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.29D-08 MaxDP=9.65D-06 DE=-3.34D-09 OVMax= 2.81D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  1.00D+00  1.08D+00  1.00D+00  1.15D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.26D+00
 E= -2901.18774071497     Delta-E=       -0.000000000527 Rises=F Damp=F
 DIIS: error= 8.06D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18774071497     IErMin=18 ErrMin= 8.06D-07
 ErrMax= 8.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.870D-05-0.173D-03 0.113D-03 0.192D-02 0.868D-03-0.370D-02
 Coeff-Com: -0.986D-02 0.316D-02 0.158D-01 0.276D-02-0.643D-01-0.359D-01
 Coeff-Com:  0.128D+00 0.111D+00-0.145D+00-0.300D+00-0.455D-01 0.134D+01
 Coeff:      0.870D-05-0.173D-03 0.113D-03 0.192D-02 0.868D-03-0.370D-02
 Coeff:     -0.986D-02 0.316D-02 0.158D-01 0.276D-02-0.643D-01-0.359D-01
 Coeff:      0.128D+00 0.111D+00-0.145D+00-0.300D+00-0.455D-01 0.134D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.88D-08 MaxDP=7.01D-06 DE=-5.27D-10 OVMax= 1.71D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.29D-08    CP:  1.00D+00  1.08D+00  1.00D+00  1.15D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.41D+00  2.07D+00
 E= -2901.18774071545     Delta-E=       -0.000000000476 Rises=F Damp=F
 DIIS: error= 7.02D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18774071545     IErMin=19 ErrMin= 7.02D-07
 ErrMax= 7.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-04-0.292D-03 0.133D-03 0.242D-02 0.202D-02-0.270D-03
 Coeff-Com: -0.157D-01 0.130D-02 0.151D-01 0.139D-01-0.376D-01-0.101D+00
 Coeff-Com: -0.125D+00 0.247D+00 0.177D+00-0.198D+00-0.907D+00-0.577D+00
 Coeff-Com:  0.250D+01
 Coeff:      0.193D-04-0.292D-03 0.133D-03 0.242D-02 0.202D-02-0.270D-03
 Coeff:     -0.157D-01 0.130D-02 0.151D-01 0.139D-01-0.376D-01-0.101D+00
 Coeff:     -0.125D+00 0.247D+00 0.177D+00-0.198D+00-0.907D+00-0.577D+00
 Coeff:      0.250D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.82D-08 MaxDP=1.40D-05 DE=-4.76D-10 OVMax= 3.16D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.40D-08    CP:  1.00D+00  1.08D+00  1.00D+00  1.15D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.38D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.65D+00  3.00D+00  3.00D+00
 E= -2901.18774071621     Delta-E=       -0.000000000761 Rises=F Damp=F
 DIIS: error= 4.76D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18774071621     IErMin=20 ErrMin= 4.76D-07
 ErrMax= 4.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-05 0.988D-04-0.651D-04-0.127D-02 0.125D-03 0.197D-02
 Coeff-Com:  0.768D-02-0.456D-02-0.975D-02-0.538D-03 0.480D-01 0.145D-01
 Coeff-Com: -0.123D+00-0.583D-01 0.145D+00 0.224D+00-0.613D-01-0.112D+01
 Coeff-Com:  0.231D+00 0.171D+01
 Coeff:     -0.402D-05 0.988D-04-0.651D-04-0.127D-02 0.125D-03 0.197D-02
 Coeff:      0.768D-02-0.456D-02-0.975D-02-0.538D-03 0.480D-01 0.145D-01
 Coeff:     -0.123D+00-0.583D-01 0.145D+00 0.224D+00-0.613D-01-0.112D+01
 Coeff:      0.231D+00 0.171D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.79D-08 MaxDP=1.40D-05 DE=-7.61D-10 OVMax= 3.08D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18774071657     Delta-E=       -0.000000000362 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18774071657     IErMin=20 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 6.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-04-0.614D-04-0.592D-03 0.671D-04 0.159D-04 0.500D-02
 Coeff-Com: -0.330D-02-0.294D-02-0.283D-02 0.187D-01 0.364D-01 0.353D-01
 Coeff-Com: -0.107D+00-0.521D-01 0.127D+00 0.417D+00 0.888D-01-0.120D+01
 Coeff-Com:  0.281D+00 0.136D+01
 Coeff:      0.371D-04-0.614D-04-0.592D-03 0.671D-04 0.159D-04 0.500D-02
 Coeff:     -0.330D-02-0.294D-02-0.283D-02 0.187D-01 0.364D-01 0.353D-01
 Coeff:     -0.107D+00-0.521D-01 0.127D+00 0.417D+00 0.888D-01-0.120D+01
 Coeff:      0.281D+00 0.136D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.41D-08 MaxDP=9.01D-06 DE=-3.62D-10 OVMax= 1.97D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.40D-08    CP:  1.00D+00
 E= -2901.18774071688     Delta-E=       -0.000000000307 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18774071688     IErMin=20 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-12 BMatP= 2.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-04 0.367D-04-0.368D-03 0.354D-03-0.954D-03 0.141D-02
 Coeff-Com: -0.120D-03-0.927D-03-0.474D-02 0.111D-01 0.427D-01-0.207D-01
 Coeff-Com: -0.567D-01-0.259D-01 0.136D+00 0.374D+00-0.393D+00-0.487D+00
 Coeff-Com:  0.352D+00 0.107D+01
 Coeff:     -0.134D-04 0.367D-04-0.368D-03 0.354D-03-0.954D-03 0.141D-02
 Coeff:     -0.120D-03-0.927D-03-0.474D-02 0.111D-01 0.427D-01-0.207D-01
 Coeff:     -0.567D-01-0.259D-01 0.136D+00 0.374D+00-0.393D+00-0.487D+00
 Coeff:      0.352D+00 0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.40D-08 MaxDP=3.19D-06 DE=-3.07D-10 OVMax= 6.91D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.71D-09    CP:  1.00D+00  1.35D+00
 E= -2901.18774071681     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 9.46D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18774071688     IErMin=20 ErrMin= 9.46D-08
 ErrMax= 9.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 7.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-04-0.179D-03 0.306D-03-0.961D-03 0.113D-02-0.113D-03
 Coeff-Com:  0.124D-03-0.377D-02-0.472D-02-0.123D-02 0.187D-01 0.165D-02
 Coeff-Com: -0.348D-01-0.737D-01 0.603D-01 0.217D+00-0.178D+00-0.281D+00
 Coeff-Com:  0.232D+00 0.105D+01
 Coeff:      0.245D-04-0.179D-03 0.306D-03-0.961D-03 0.113D-02-0.113D-03
 Coeff:      0.124D-03-0.377D-02-0.472D-02-0.123D-02 0.187D-01 0.165D-02
 Coeff:     -0.348D-01-0.737D-01 0.603D-01 0.217D+00-0.178D+00-0.281D+00
 Coeff:      0.232D+00 0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.81D-09 MaxDP=9.85D-07 DE= 6.37D-11 OVMax= 2.26D-06

 Error on total polarization charges =  0.01221
 SCF Done:  E(UBHandHLYP) =  -2901.18774072     A.U. after   23 cycles
            NFock= 23  Conv=0.88D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896785444955D+03 PE=-1.078744371755D+04 EE= 3.022396139084D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 20:09:06 2021, MaxMem=   805306368 cpu:      6898.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Tue Mar  9 20:09:15 2021, MaxMem=   805306368 cpu:        34.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 20:09:15 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 20:11:38 2021, MaxMem=   805306368 cpu:       572.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.70658336D+00-7.53812626D+00 7.57341437D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000011688    0.000135511   -0.000480225
      2        6          -0.000164461    0.000071105   -0.001904008
      3        1           0.001021424   -0.001466748   -0.000803434
      4        1           0.000281309    0.001348732   -0.000034872
      5        1           0.000483524   -0.000729901    0.002675135
      6        1          -0.000249771   -0.000479491    0.000045503
      7        6           0.000515540   -0.000095600    0.000003365
      8        6          -0.001406399   -0.000175236    0.000669809
      9        1          -0.000454918    0.000029126    0.000766097
     10        1          -0.001864650   -0.000365740   -0.000702642
     11        1           0.000095299   -0.000084771   -0.000508365
     12        1           0.000011065   -0.000932341   -0.001284453
     13       29           0.000314276   -0.000975755    0.000694602
     14       17           0.000070499    0.000383489    0.000446346
     15        8          -0.005372795    0.012780231   -0.001777784
     16        8           0.002958307   -0.007322319   -0.002951151
     17        1          -0.004740343    0.006124546    0.002530595
     18        1           0.001186995    0.000250490    0.000122340
     19        1           0.002055798    0.000537844   -0.000749898
     20        1           0.004261531   -0.012974639    0.001766812
     21        7           0.002305165   -0.000716233   -0.001514954
     22        6           0.004325571    0.003262514    0.000209669
     23        8          -0.005278671   -0.001080576   -0.000915174
     24        8           0.003460785    0.001056506    0.001448974
     25        1          -0.003841211   -0.001922841   -0.000631772
     26        1          -0.001292822    0.000885626    0.001664170
     27        1          -0.000072407    0.000214019   -0.000279179
     28        1          -0.001084865    0.000539948   -0.000600462
     29        6          -0.001379510   -0.002377321    0.000133013
     30        7           0.001888955    0.000102154    0.000028316
     31        8           0.003589331    0.003455727    0.000311865
     32        8           0.002422495    0.001347838    0.000687556
     33        1          -0.001250072   -0.001299580    0.000107626
     34        1          -0.000941519   -0.000120664   -0.001423312
     35        1          -0.001841767    0.000594350    0.002249893
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012974639 RMS     0.002631371
 Leave Link  716 at Tue Mar  9 20:11:38 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  34 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   33   34
 ITU=  0  1  0 -1  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0
 ITU=  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00565   0.00043   0.00089   0.00109   0.00155
     Eigenvalues ---    0.00180   0.00217   0.00256   0.00273   0.00302
     Eigenvalues ---    0.00399   0.00407   0.00427   0.00433   0.00493
     Eigenvalues ---    0.00579   0.00671   0.00786   0.00953   0.01059
     Eigenvalues ---    0.01248   0.01479   0.01620   0.01763   0.01867
     Eigenvalues ---    0.01932   0.02270   0.02790   0.02894   0.03124
     Eigenvalues ---    0.03600   0.03919   0.04181   0.04765   0.04976
     Eigenvalues ---    0.05059   0.05433   0.05531   0.05880   0.06556
     Eigenvalues ---    0.07025   0.07165   0.07332   0.07928   0.08554
     Eigenvalues ---    0.08672   0.08808   0.09676   0.10005   0.11241
     Eigenvalues ---    0.11446   0.12097   0.12708   0.13355   0.13996
     Eigenvalues ---    0.14893   0.15513   0.16234   0.17023   0.17194
     Eigenvalues ---    0.17816   0.18380   0.21832   0.22282   0.22901
     Eigenvalues ---    0.24769   0.26256   0.28590   0.28776   0.31164
     Eigenvalues ---    0.31971   0.34226   0.48657   0.52556   0.53474
     Eigenvalues ---    0.54646   0.72210   0.73496   0.80084   0.81669
     Eigenvalues ---    0.83580   0.86891   0.88369   0.90673   0.93649
     Eigenvalues ---    0.94538   0.96741   0.99535   0.99850   1.05784
     Eigenvalues ---    1.11993   1.14881   1.16281   1.24827   1.31290
     Eigenvalues ---    1.32715   1.62973   1.91262   1.98555
 Eigenvalue     1 is  -5.65D-03 should be greater than     0.000000 Eigenvector:
                          X27       Y17       Y23       Y28       Y19
   1                    0.34574   0.22291  -0.21049  -0.20727   0.19695
                          X19       Y20       Y3        X21       X20
   1                   -0.19610   0.19134   0.19000   0.18544  -0.18363
 RFO step:  Lambda=-6.95429744D-03 EMin=-5.64531686D-03
 Quartic linear search produced a step of -0.13489.
 Maximum step size (   0.424) exceeded in Quadratic search.
    -- Step size scaled by   0.418
 TrRot=  0.002645  0.006466  0.004401 -0.403335 -0.001006  0.403005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.77814  -0.00001   0.00037  -0.00468  -0.00215  -7.78030
    Y1       -3.38843   0.00014   0.00615  -0.05092  -0.03601  -3.42444
    Z1       -0.68939  -0.00048   0.00348  -0.00640  -0.00436  -0.69375
    X2       -5.29312  -0.00016   0.00241  -0.00980  -0.00636  -5.29948
    Y2       -2.99790   0.00007  -0.00082   0.01553   0.02319  -2.97471
    Z2        0.69391  -0.00190   0.00074  -0.01021  -0.00881   0.68511
    X3       -9.24875   0.00102   0.00207  -0.03142  -0.02771  -9.27647
    Y3       -2.30139  -0.00147   0.00125  -0.08403  -0.07316  -2.37455
    Z3        0.24070  -0.00080   0.01075  -0.01192  -0.00442   0.23627
    X4       -8.35149   0.00028  -0.00020   0.03984   0.04105  -8.31043
    Y4       -5.35621   0.00135   0.00641  -0.06456  -0.04918  -5.40539
    Z4       -0.59328  -0.00003  -0.00558  -0.00093  -0.00767  -0.60095
    X5       -7.66940   0.00048  -0.00219  -0.01836  -0.01638  -7.68578
    Y5       -2.80855  -0.00073   0.01564  -0.05576  -0.03217  -2.84071
    Z5       -2.65924   0.00268   0.00704  -0.00471   0.00074  -2.65850
    X6       -5.41359  -0.00025   0.00469   0.01118   0.01489  -5.39870
    Y6       -3.74586  -0.00048  -0.00719   0.01057   0.01265  -3.73321
    Z6        2.59931   0.00005  -0.00176  -0.01107  -0.01195   2.58736
    X7        6.32170   0.00052  -0.00318  -0.00431  -0.00206   6.31964
    Y7        5.42424  -0.00010   0.00401  -0.02561  -0.01766   5.40659
    Z7       -1.04902   0.00000   0.00526  -0.04658  -0.03321  -1.08223
    X8        4.61608  -0.00141  -0.00545   0.00332   0.00127   4.61734
    Y8        3.70580  -0.00018   0.00113   0.00084   0.00711   3.71291
    Z8        0.50408   0.00067   0.00077  -0.00504   0.00294   0.50702
    X9        6.38810  -0.00045   0.00201  -0.04108  -0.03201   6.35609
    Y9        4.84734   0.00003   0.00440  -0.04651  -0.03895   4.80839
    Z9       -3.01645   0.00077   0.00488  -0.04410  -0.03083  -3.04728
   X10        8.21933  -0.00186  -0.00510   0.00584   0.00545   8.22478
   Y10        5.34821  -0.00037   0.00555  -0.03682  -0.02765   5.32057
   Z10       -0.27199  -0.00070   0.00962  -0.07444  -0.05491  -0.32690
   X11        5.72406   0.00010  -0.00510   0.01607   0.01698   5.74103
   Y11        7.38256  -0.00008   0.00369  -0.01819  -0.01032   7.37224
   Z11       -0.94541  -0.00051   0.00451  -0.05816  -0.04685  -0.99226
   X12        4.54639   0.00001  -0.01302   0.02578   0.01463   4.56102
   Y12        4.41965  -0.00093   0.00154   0.01529   0.02275   4.44240
   Z12        2.43538  -0.00128   0.00035  -0.01069  -0.00346   2.43192
   X13        2.59479   0.00031   0.00331   0.01171   0.01676   2.61155
   Y13       -1.50530  -0.00098  -0.00372   0.00476   0.00682  -1.49848
   Z13        0.42786   0.00069  -0.00424   0.02124   0.02441   0.45228
   X14        4.82805   0.00007   0.00122  -0.00316  -0.00204   4.82601
   Y14       -5.04923   0.00038  -0.00146  -0.00468  -0.00080  -5.05003
   Z14        1.12842   0.00045   0.00738   0.02910   0.04735   1.17577
   X15        1.03543  -0.00537   0.00676   0.04453   0.04932   1.08475
   Y15       -0.83424   0.01278   0.00353  -0.05157  -0.04008  -0.87432
   Z15        4.67585  -0.00178  -0.00537   0.00857   0.00895   4.68480
   X16        3.32033   0.00296   0.00746   0.02976   0.04303   3.36336
   Y16       -1.35031  -0.00732  -0.01784  -0.05127  -0.06530  -1.41561
   Z16       -3.92988  -0.00295  -0.00058   0.00731   0.01480  -3.91508
   X17        4.31886  -0.00474  -0.01058  -0.04875  -0.05346   4.26541
   Y17       -2.74385   0.00612  -0.02705  -0.09341  -0.11718  -2.86103
   Z17       -4.53776   0.00253   0.00069   0.02682   0.03699  -4.50077
   X18        1.89743   0.00119   0.00850   0.04420   0.05960   1.95703
   Y18       -1.24426   0.00025  -0.00072   0.02348   0.02660  -1.21767
   Z18       -5.03606   0.00012   0.00042  -0.00309   0.00401  -5.03204
   X19       -0.02447   0.00206  -0.00001   0.07323   0.06998   0.04551
   Y19       -1.91284   0.00054   0.00895  -0.07240  -0.05476  -1.96760
   Z19        5.66350  -0.00075  -0.00712   0.00940   0.00750   5.67100
   X20        0.45728   0.00426   0.01023   0.07902   0.08753   0.54481
   Y20        0.86931  -0.01297   0.00534  -0.07894  -0.06534   0.80396
   Z20        4.99066   0.00177  -0.01101   0.01753   0.01110   5.00176
   X21       -4.72651   0.00231   0.00522  -0.07673  -0.06982  -4.79633
   Y21       -0.24770  -0.00072  -0.00251   0.03581   0.04172  -0.20598
   Z21        0.95766  -0.00151   0.00842  -0.01704  -0.00857   0.94909
   X22       -2.96331   0.00433  -0.00053   0.00820   0.00938  -2.95392
   Y22       -4.23955   0.00326   0.00125   0.06134   0.06984  -4.16972
   Z22       -0.46260   0.00021  -0.00650  -0.01247  -0.01565  -0.47826
   X23       -0.90607  -0.00528   0.00064  -0.02684  -0.02434  -0.93041
   Y23       -3.29200  -0.00108  -0.00127   0.09958   0.10497  -3.18703
   Z23       -0.22825  -0.00092  -0.00645  -0.05759  -0.05924  -0.28749
   X24       -3.22298   0.00346  -0.00478   0.05757   0.05485  -3.16813
   Y24       -6.37634   0.00106   0.00460   0.04779   0.05926  -6.31708
   Z24       -1.63788   0.00145  -0.01280   0.02636   0.01752  -1.62036
   X25       -4.93120  -0.00384  -0.00582   0.04724   0.04344  -4.88776
   Y25       -6.93968  -0.00192   0.00601   0.01446   0.02785  -6.91184
   Z25       -1.74514  -0.00063  -0.01181  -0.04330  -0.05251  -1.79765
   X26       -5.68508  -0.00129   0.00471  -0.07337  -0.06810  -5.75318
   Y26        0.51753   0.00089  -0.00523   0.00318   0.00727   0.52481
   Z26        2.42360   0.00166   0.00998   0.00736   0.01620   2.43980
   X27       -5.21211  -0.00007   0.00800  -0.14426  -0.13279  -5.34490
   Y27        0.73229   0.00021   0.00258   0.03236   0.04294   0.77523
   Z27       -0.61878  -0.00028   0.01057  -0.00584   0.00388  -0.61490
   X28       -2.84536  -0.00108   0.00533  -0.07366  -0.06674  -2.91210
   Y28        0.05938   0.00054  -0.00640   0.09231   0.09381   0.15319
   Z28        1.24290  -0.00060   0.01023  -0.05702  -0.04515   1.19775
   X29        1.85669  -0.00138  -0.00205  -0.00019   0.00188   1.85857
   Y29        3.66293  -0.00238  -0.00381   0.01119   0.01312   3.67606
   Z29       -0.29901   0.00013  -0.00890   0.01966   0.01543  -0.28358
   X30        5.50090   0.00189  -0.00147  -0.00584  -0.00488   5.49602
   Y30        1.07273   0.00010   0.00257  -0.00150   0.00597   1.07871
   Z30        0.60392   0.00003   0.00380   0.00695   0.01981   0.62373
   X31        0.62291   0.00359   0.00286   0.00829   0.01458   0.63748
   Y31        1.71247   0.00346  -0.00631   0.01229   0.01215   1.72461
   Z31       -0.21197   0.00031  -0.01555   0.00451  -0.00672  -0.21870
   X32        0.72158   0.00242  -0.00475  -0.00544  -0.00479   0.71679
   Y32        5.72376   0.00135  -0.00590   0.02214   0.02211   5.74586
   Z32       -0.96921   0.00069  -0.01085   0.05425   0.04619  -0.92301
   X33        1.81294  -0.00125  -0.00927  -0.01056  -0.01394   1.79900
   Y33        7.17175  -0.00130  -0.00313   0.02229   0.02466   7.19642
   Z33       -1.00068   0.00011  -0.00534   0.07103   0.06891  -0.93177
   X34        6.61525  -0.00094  -0.00645  -0.00610  -0.01163   6.60362
   Y34        0.81011  -0.00012   0.00410  -0.00184   0.00740   0.81751
   Z34        2.12975  -0.00142   0.00725   0.00356   0.02099   2.15074
   X35        6.57592  -0.00184   0.00415  -0.01328  -0.00542   6.57051
   Y35        0.68189   0.00059   0.00464  -0.01221  -0.00364   0.67825
   Z35       -0.93082   0.00225   0.00771   0.00862   0.02655  -0.90428
         Item               Value     Threshold  Converged?
 Maximum Force            0.012975     0.000450     NO 
 RMS     Force            0.002631     0.000300     NO 
 Maximum Displacement     0.132790     0.001800     NO 
 RMS     Displacement     0.040465     0.001200     NO 
 Predicted change in Energy=-2.015845D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 20:11:38 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.117157   -1.812135   -0.367115
      2          6           0       -2.804364   -1.574148    0.362544
      3          1           0       -4.908894   -1.256557    0.125031
      4          1           0       -4.397691   -2.860409   -0.318007
      5          1           0       -4.067138   -1.503241   -1.406816
      6          1           0       -2.856871   -1.975530    1.369174
      7          6           0        3.344208    2.861042   -0.572689
      8          6           0        2.443393    1.964786    0.268302
      9          1           0        3.363496    2.544492   -1.612553
     10          1           0        4.352364    2.815523   -0.172988
     11          1           0        3.038024    3.901220   -0.525081
     12          1           0        2.413589    2.350815    1.286915
     13         29           0        1.381973   -0.792959    0.239335
     14         17           0        2.553812   -2.672360    0.622192
     15          8           0        0.574023   -0.462671    2.479091
     16          8           0        1.779814   -0.749108   -2.071772
     17          1           0        2.257157   -1.513993   -2.381704
     18          1           0        1.035618   -0.644363   -2.662842
     19          1           0        0.024082   -1.041211    3.000966
     20          1           0        0.288299    0.425438    2.646817
     21          7           0       -2.538109   -0.108998    0.502234
     22          6           0       -1.563149   -2.206519   -0.253082
     23          8           0       -0.492351   -1.686502   -0.152132
     24          8           0       -1.676504   -3.342853   -0.857458
     25          1           0       -2.586491   -3.657587   -0.951276
     26          1           0       -3.044452    0.277717    1.291087
     27          1           0       -2.828397    0.410235   -0.325391
     28          1           0       -1.541015    0.081064    0.633824
     29          6           0        0.983515    1.945285   -0.150065
     30          7           0        2.908368    0.570827    0.330066
     31          8           0        0.337341    0.912626   -0.115730
     32          8           0        0.379308    3.040580   -0.488438
     33          1           0        0.951990    3.808179   -0.493070
     34          1           0        3.494488    0.432609    1.138124
     35          1           0        3.476963    0.358915   -0.478523
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520679   0.000000
     3  H    1.085228   2.141570   0.000000
     4  H    1.086273   2.157848   1.740676   0.000000
     5  H    1.085770   2.174916   1.765208   1.771065   0.000000
     6  H    2.151678   1.084974   2.505117   2.450248   3.064951
     7  C    8.806407   7.638750   9.249601   9.629998   8.641226
     8  C    7.596690   6.330236   8.028306   8.392061   7.564407
     9  H    8.745941   7.675070   9.268204   9.545932   8.464089
    10  H    9.653274   8.412774  10.121341  10.430757   9.542645
    11  H    9.157728   8.056117   9.496252  10.052480   8.970451
    12  H    7.919382   6.594455   8.245112   8.725031   8.006857
    13  Cu   5.625561   4.260382   6.308962   6.163562   5.736473
    14  Cl   6.798570   5.475723   7.612073   7.017317   7.022870
    15  O    5.650585   4.138678   6.019488   6.187960   6.141941
    16  O    6.229779   5.255594   7.058488   6.759796   5.932767
    17  H    6.691737   5.757908   7.596202   7.096385   6.399002
    18  H    5.760655   4.976235   6.594258   6.319015   5.324790
    19  H    5.393344   3.904536   5.714161   5.820408   6.031592
    20  H    5.787795   4.333684   6.016588   6.445579   6.254725
    21  N    2.479886   1.495683   2.660788   3.420687   2.815371
    22  C    2.586793   1.522991   3.498487   2.909711   2.845288
    23  O    3.633348   2.371269   4.446068   4.081330   3.793009
    24  O    2.922383   2.426683   3.970675   2.815781   3.066121
    25  H    2.467768   2.472713   3.509549   2.077732   2.653495
    26  H    2.875380   2.085483   2.681385   3.777337   3.390631
    27  H    2.569352   2.100383   2.703617   3.627651   2.522965
    28  H    3.350013   2.099850   3.659331   4.209375   3.613244
    29  C    6.338940   5.195883   6.711777   7.216666   6.243465
    30  N    7.451347   6.102235   8.030626   8.097646   7.481725
    31  O    5.227817   4.035232   5.682103   6.057824   5.186786
    32  O    6.616778   5.670595   6.841550   7.594105   6.423442
    33  H    7.569679   6.619042   7.770686   8.551012   7.364630
    34  H    8.077237   6.656135   8.631133   8.674720   8.209898
    35  H    7.899147   6.625646   8.561344   8.508818   7.825779
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.100410   0.000000
     8  C    6.695581   1.523814   0.000000
     9  H    8.247076   1.087149   2.172616   0.000000
    10  H    8.792356   1.085455   2.136039   1.767390   0.000000
    11  H    8.536637   1.085350   2.175504   1.768965   1.740746
    12  H    6.819221   2.141146   1.089715   3.057244   2.471056
    13  Cu   4.543436   4.226284   2.955099   4.300524   4.691948
    14  Cl   5.506274   5.715856   4.651941   5.732820   5.829577
    15  O    3.910460   5.294747   3.778184   5.793594   5.661796
    16  O    5.902801   4.210435   3.644379   3.683305   4.788527
    17  H    6.358883   4.857484   4.377113   4.276317   5.292734
    18  H    5.760263   4.688944   4.169063   4.085452   5.401018
    19  H    3.440289   6.246745   4.728270   6.730045   6.609267
    20  H    4.158018   5.063197   3.559685   5.664756   5.493672
    21  N    2.082578   6.676695   5.400988   6.807516   7.515808
    22  C    2.087771   7.061479   5.807237   6.977972   7.760195
    23  O    2.826458   5.964580   4.703962   5.907766   6.613617
    24  O    2.867182   7.986048   6.812629   7.786694   8.645308
    25  H    2.878699   8.820943   7.641870   8.620059   9.521271
    26  H    2.262389   7.138782   5.831701   7.391291   7.955932
    27  H    2.926471   6.645951   5.528188   6.674681   7.574428
    28  H    2.549862   5.748857   4.422389   5.930339   6.546765
    29  C    5.694685   2.567118   1.518768   2.856961   3.479509
    30  N    6.387618   2.500002   1.470761   2.806468   2.716036
    31  O    4.555148   3.611978   2.385367   3.749811   4.443502
    32  O    6.251794   2.971526   2.447537   3.227246   3.991909
    33  H    7.171239   2.574123   2.490395   2.943723   3.556734
    34  H    6.796490   2.974349   2.051574   3.470365   2.851885
    35  H    6.998647   2.507415   2.050569   2.464883   2.625758
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.465157   0.000000
    13  Cu   5.036085   3.470587   0.000000
    14  Cl   6.690490   5.068906   2.247651   0.000000
    15  O    5.842935   3.566649   2.403826   3.500052   0.000000
    16  O    5.059733   4.614322   2.345510   3.399325   4.716601
    17  H    5.777659   5.331039   2.855816   3.233143   5.250290
    18  H    5.407585   5.144946   2.926547   4.148390   5.165806
    19  H    6.778235   4.489272   3.087410   3.836502   0.953676
    20  H    5.450044   3.173841   2.911458   4.339126   0.947897
    21  N    6.944817   5.584418   3.987977   5.702007   3.703838
    22  C    7.651748   6.241421   3.303690   4.234676   3.882433
    23  O    6.620066   5.178347   2.112997   3.294026   3.091642
    24  O    8.649500   7.331102   4.130278   4.531501   4.949029
    25  H    9.431456   8.130879   5.037098   5.465271   5.653650
    26  H    7.309223   5.838490   4.673946   6.363249   3.879805
    27  H    6.829476   5.817542   4.415179   6.274431   4.494835
    28  H    6.074887   4.606213   3.076264   4.934480   2.859029
    29  C    2.861350   2.067481   2.794348   4.938103   3.588648
    30  N    3.440873   2.080558   2.048909   3.275562   3.337003
    31  O    4.048821   2.889050   2.031342   4.278949   2.946278
    32  O    2.794784   2.786746   4.028773   6.212862   4.595314
    33  H    2.088352   2.725532   4.678865   6.768089   5.216968
    34  H    3.873741   2.206807   2.602414   3.285101   3.335990
    35  H    3.569700   2.866217   2.496220   3.354461   4.224871
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.953396   0.000000
    18  H    0.956119   1.525600   0.000000
    19  H    5.375926   5.846647   5.767098   0.000000
    20  H    5.086183   5.737929   5.467673   1.531761   0.000000
    21  N    5.067515   5.769375   4.803733   3.698312   3.587958
    22  C    4.075178   4.427794   3.873095   3.803430   4.331799
    23  O    3.118727   3.544086   3.118398   3.259622   3.592190
    24  O    4.488675   4.598015   4.230469   4.803851   5.508214
    25  H    5.364641   5.486533   5.012849   5.411167   6.154818
    26  H    5.969650   6.693779   5.755932   3.752221   3.600980
    27  H    5.062561   5.813255   4.637506   4.616058   4.306745
    28  H    4.363180   5.105265   4.246562   3.051622   2.741738
    29  C    3.403939   4.309174   3.608745   4.446197   3.258191
    30  N    2.963898   3.481989   3.733816   4.248703   3.500462
    31  O    2.944179   3.835207   3.065874   3.691803   2.805606
    32  O    4.339366   5.277775   4.328692   5.381742   4.083758
    33  H    4.893512   5.796199   4.953790   6.048627   4.662865
    34  H    3.826224   4.208258   4.653306   4.205477   3.543424
    35  H    2.578075   2.935611   3.426074   5.097997   4.465395
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.433238   0.000000
    23  O    2.664928   1.194662   0.000000
    24  O    3.612332   1.292043   2.154809   0.000000
    25  H    3.835038   1.907957   2.984833   0.967438   0.000000
    26  H    1.014012   3.278741   3.529059   4.426743   4.552421
    27  H    1.019232   2.907487   3.143793   3.961770   4.122793
    28  H    1.023541   2.453595   2.200390   3.737043   4.193218
    29  C    4.128851   4.871713   3.920212   5.961586   6.691715
    30  N    5.491440   5.296053   4.110102   6.143953   7.050872
    31  O    3.113488   3.655105   2.728586   4.766009   5.489424
    32  O    4.405973   5.600052   4.818526   6.716454   7.340001
    33  H    5.340010   6.523811   5.691562   7.627518   8.274567
    34  H    6.090150   5.871979   4.695772   6.706386   7.620603
    35  H    6.112440   5.659947   4.477244   6.356485   7.288433
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.636228   0.000000
    28  H    1.652570   1.638840   0.000000
    29  C    4.591538   4.113124   3.234664   0.000000
    30  N    6.037014   5.776321   4.486552   2.413446   0.000000
    31  O    3.717360   3.212203   2.186675   1.218648   2.631680
    32  O    4.745761   4.151466   3.702141   1.295853   3.628467
    33  H    5.623071   5.085810   4.623457   1.894471   3.871100
    34  H    6.542562   6.490088   5.072888   3.201969   1.007769
    35  H    6.757733   6.307427   5.147293   2.973506   1.010951
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160755   0.000000
    33  H    2.984025   0.957703   0.000000
    34  H    3.430764   4.376250   4.529852   0.000000
    35  H    3.208651   4.097181   4.274707   1.618420   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.13D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.587210   -1.484569   -0.324584
      2          6           0        3.366941   -0.895668    0.365782
      3          1           0        4.932504   -2.350689    0.230690
      4          1           0        5.406687   -0.771520   -0.327276
      5          1           0        4.371858   -1.786324   -1.345105
      6          1           0        3.636115   -0.521244    1.347881
      7          6           0       -4.211646   -1.193087   -0.543657
      8          6           0       -2.962673   -0.895443    0.277002
      9          1           0       -4.051303   -0.995188   -1.600548
     10          1           0       -5.021061   -0.563706   -0.187375
     11          1           0       -4.540401   -2.220258   -0.421894
     12          1           0       -3.153229   -1.158152    1.317268
     13         29           0       -0.539032    0.788434    0.124895
     14         17           0       -0.457147    3.023463    0.348222
     15          8           0       -0.052574    0.224553    2.410452
     16          8           0       -0.895286    0.808953   -2.193311
     17          1           0       -0.862731    1.685462   -2.566990
     18          1           0       -0.337901    0.264374   -2.747314
     19          1           0        0.727496    0.432802    2.918017
     20          1           0       -0.313017   -0.656926    2.642123
     21          7           0        2.326024   -1.947659    0.582289
     22          6           0        2.692141    0.276144   -0.334936
     23          8           0        1.513870    0.451797   -0.245271
     24          8           0        3.421832    1.108556   -1.001282
     25          1           0        4.351922    0.853606   -1.077880
     26          1           0        2.529693   -2.493577    1.412176
     27          1           0        2.275025   -2.598136   -0.200726
     28          1           0        1.393612   -1.538326    0.685677
     29          6           0       -1.742609   -1.724760   -0.084012
     30          7           0       -2.567269    0.520604    0.236919
     31          8           0       -0.628953   -1.229916   -0.086117
     32          8           0       -1.855662   -2.991586   -0.332215
     33          1           0       -2.759976   -3.306324   -0.313448
     34          1           0       -2.974747    1.020079    1.011570
     35          1           0       -2.920418    0.955434   -0.604646
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4971390      0.2819696      0.2191758
 Leave Link  202 at Tue Mar  9 20:11:38 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.1898300825 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2676
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.50%
 GePol: Cavity surface area                          =    354.756 Ang**2
 GePol: Cavity volume                                =    368.180 Ang**3
 Leave Link  301 at Tue Mar  9 20:11:39 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.04D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 20:11:40 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 20:11:40 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.001193    0.000128   -0.002762 Ang=   0.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77439613024    
 Leave Link  401 at Tue Mar  9 20:11:51 2021, MaxMem=   805306368 cpu:        44.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21482928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2671.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.88D-15 for   1908   1104.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2671.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.52D-12 for   2670   1979.
 E= -2901.18420969973    
 DIIS: error= 1.22D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18420969973     IErMin= 1 ErrMin= 1.22D-03
 ErrMax= 1.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 GapD=    0.429 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.71D-04 MaxDP=8.59D-02              OVMax= 1.07D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.58D-04    CP:  1.01D+00
 E= -2901.18793449575     Delta-E=       -0.003724796018 Rises=F Damp=F
 DIIS: error= 2.69D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18793449575     IErMin= 2 ErrMin= 2.69D-04
 ErrMax= 2.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-04 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03
 Coeff-Com: -0.416D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.415D-01 0.104D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=8.00D-05 MaxDP=9.31D-03 DE=-3.72D-03 OVMax= 2.91D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.20D-05    CP:  1.01D+00  1.08D+00
 E= -2901.18801802770     Delta-E=       -0.000083531952 Rises=F Damp=F
 DIIS: error= 2.74D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18801802770     IErMin= 2 ErrMin= 2.69D-04
 ErrMax= 2.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-04 BMatP= 6.13D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03
 Coeff-Com: -0.643D-01 0.549D+00 0.515D+00
 Coeff-En:   0.000D+00 0.207D+00 0.793D+00
 Coeff:     -0.641D-01 0.548D+00 0.516D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=3.25D-03 DE=-8.35D-05 OVMax= 1.97D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.24D-05    CP:  1.01D+00  1.09D+00  7.42D-01
 E= -2901.18811683247     Delta-E=       -0.000098804772 Rises=F Damp=F
 DIIS: error= 7.56D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18811683247     IErMin= 4 ErrMin= 7.56D-05
 ErrMax= 7.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 6.13D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.188D-01 0.105D+00 0.177D+00 0.737D+00
 Coeff:     -0.188D-01 0.105D+00 0.177D+00 0.737D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.67D-06 MaxDP=7.76D-04 DE=-9.88D-05 OVMax= 3.34D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.16D-06    CP:  1.01D+00  1.09D+00  7.79D-01  1.01D+00
 E= -2901.18811953594     Delta-E=       -0.000002703462 Rises=F Damp=F
 DIIS: error= 5.00D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18811953594     IErMin= 5 ErrMin= 5.00D-05
 ErrMax= 5.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 1.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-03-0.272D-01 0.189D-01 0.392D+00 0.616D+00
 Coeff:     -0.337D-03-0.272D-01 0.189D-01 0.392D+00 0.616D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.05D-06 MaxDP=5.78D-04 DE=-2.70D-06 OVMax= 1.80D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  1.01D+00  1.09D+00  7.93D-01  1.08D+00  9.31D-01
 E= -2901.18812032285     Delta-E=       -0.000000786918 Rises=F Damp=F
 DIIS: error= 3.28D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18812032285     IErMin= 6 ErrMin= 3.28D-05
 ErrMax= 3.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-07 BMatP= 6.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-02-0.231D-01-0.881D-02 0.103D+00 0.287D+00 0.640D+00
 Coeff:      0.167D-02-0.231D-01-0.881D-02 0.103D+00 0.287D+00 0.640D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=3.11D-04 DE=-7.87D-07 OVMax= 1.18D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.01D+00  1.09D+00  7.99D-01  1.10D+00  8.98D-01
                    CP:  9.69D-01
 E= -2901.18812047667     Delta-E=       -0.000000153816 Rises=F Damp=F
 DIIS: error= 3.21D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18812047667     IErMin= 7 ErrMin= 3.21D-05
 ErrMax= 3.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.784D-03-0.632D-02-0.670D-02-0.134D-01 0.317D-01 0.295D+00
 Coeff-Com:  0.699D+00
 Coeff:      0.784D-03-0.632D-02-0.670D-02-0.134D-01 0.317D-01 0.295D+00
 Coeff:      0.699D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.61D-07 MaxDP=5.40D-05 DE=-1.54D-07 OVMax= 1.19D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.76D-07    CP:  1.01D+00  1.09D+00  7.99D-01  1.10D+00  9.32D-01
                    CP:  9.97D-01  1.12D+00
 E= -2901.18812058381     Delta-E=       -0.000000107139 Rises=F Damp=F
 DIIS: error= 2.95D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18812058381     IErMin= 8 ErrMin= 2.95D-05
 ErrMax= 2.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-08 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-03 0.450D-02 0.487D-03-0.313D-01-0.681D-01-0.803D-01
 Coeff-Com:  0.188D+00 0.987D+00
 Coeff:     -0.230D-03 0.450D-02 0.487D-03-0.313D-01-0.681D-01-0.803D-01
 Coeff:      0.188D+00 0.987D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.80D-07 MaxDP=5.52D-05 DE=-1.07D-07 OVMax= 1.64D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.54D-07    CP:  1.01D+00  1.09D+00  7.99D-01  1.10D+00  9.43D-01
                    CP:  1.08D+00  1.35D+00  1.62D+00
 E= -2901.18812070616     Delta-E=       -0.000000122353 Rises=F Damp=F
 DIIS: error= 2.65D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18812070616     IErMin= 9 ErrMin= 2.65D-05
 ErrMax= 2.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-08 BMatP= 6.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.609D-03 0.534D-02 0.509D-02 0.641D-02-0.293D-01-0.237D+00
 Coeff-Com: -0.482D+00 0.667D-01 0.167D+01
 Coeff:     -0.609D-03 0.534D-02 0.509D-02 0.641D-02-0.293D-01-0.237D+00
 Coeff:     -0.482D+00 0.667D-01 0.167D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.09D-04 DE=-1.22D-07 OVMax= 3.22D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.16D-07    CP:  1.01D+00  1.09D+00  7.99D-01  1.10D+00  9.53D-01
                    CP:  1.16D+00  1.71D+00  2.96D+00  2.69D+00
 E= -2901.18812090766     Delta-E=       -0.000000201499 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18812090766     IErMin=10 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 5.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.329D-03-0.690D-02-0.914D-03 0.486D-01 0.106D+00 0.113D+00
 Coeff-Com: -0.277D+00-0.155D+01 0.703D-01 0.250D+01
 Coeff:      0.329D-03-0.690D-02-0.914D-03 0.486D-01 0.106D+00 0.113D+00
 Coeff:     -0.277D+00-0.155D+01 0.703D-01 0.250D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.32D-06 MaxDP=2.44D-04 DE=-2.01D-07 OVMax= 7.25D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  1.01D+00  1.09D+00  8.00D-01  1.11D+00  9.74D-01
                    CP:  1.29D+00  2.35D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18812118297     Delta-E=       -0.000000275307 Rises=F Damp=F
 DIIS: error= 7.27D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18812118297     IErMin=11 ErrMin= 7.27D-06
 ErrMax= 7.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 3.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.368D-03-0.542D-02-0.229D-02 0.232D-01 0.627D-01 0.142D+00
 Coeff-Com:  0.174D-01-0.833D+00-0.543D+00 0.130D+01 0.842D+00
 Coeff:      0.368D-03-0.542D-02-0.229D-02 0.232D-01 0.627D-01 0.142D+00
 Coeff:      0.174D-01-0.833D+00-0.543D+00 0.130D+01 0.842D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.60D-07 MaxDP=9.75D-05 DE=-2.75D-07 OVMax= 2.96D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.32D-07    CP:  1.01D+00  1.09D+00  8.00D-01  1.11D+00  9.85D-01
                    CP:  1.34D+00  2.58D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00
 E= -2901.18812122568     Delta-E=       -0.000000042711 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18812122568     IErMin=12 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 1.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.402D-04-0.847D-04-0.492D-03-0.380D-02-0.631D-02 0.167D-01
 Coeff-Com:  0.704D-01 0.121D+00-0.167D+00-0.227D+00 0.259D+00 0.938D+00
 Coeff:      0.402D-04-0.847D-04-0.492D-03-0.380D-02-0.631D-02 0.167D-01
 Coeff:      0.704D-01 0.121D+00-0.167D+00-0.227D+00 0.259D+00 0.938D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=2.95D-05 DE=-4.27D-08 OVMax= 8.90D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.00D-07    CP:  1.01D+00  1.09D+00  7.99D-01  1.11D+00  9.89D-01
                    CP:  1.36D+00  2.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00  1.35D+00
 E= -2901.18812123212     Delta-E=       -0.000000006439 Rises=F Damp=F
 DIIS: error= 2.55D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18812123212     IErMin=13 ErrMin= 2.55D-06
 ErrMax= 2.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.764D-04 0.133D-02 0.373D-03-0.742D-02-0.180D-01-0.300D-01
 Coeff-Com:  0.259D-01 0.249D+00 0.726D-01-0.414D+00-0.993D-01 0.394D+00
 Coeff-Com:  0.826D+00
 Coeff:     -0.764D-04 0.133D-02 0.373D-03-0.742D-02-0.180D-01-0.300D-01
 Coeff:      0.259D-01 0.249D+00 0.726D-01-0.414D+00-0.993D-01 0.394D+00
 Coeff:      0.826D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.50D-05 DE=-6.44D-09 OVMax= 4.00D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.51D-08    CP:  1.01D+00  1.09D+00  7.99D-01  1.11D+00  9.90D-01
                    CP:  1.37D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.51D+00  1.49D+00
 E= -2901.18812123476     Delta-E=       -0.000000002645 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18812123476     IErMin=14 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-04 0.163D-03 0.300D-03 0.169D-02 0.292D-02-0.122D-01
 Coeff-Com: -0.367D-01-0.569D-01 0.100D+00 0.112D+00-0.160D+00-0.554D+00
 Coeff-Com:  0.138D-01 0.159D+01
 Coeff:     -0.303D-04 0.163D-03 0.300D-03 0.169D-02 0.292D-02-0.122D-01
 Coeff:     -0.367D-01-0.569D-01 0.100D+00 0.112D+00-0.160D+00-0.554D+00
 Coeff:      0.138D-01 0.159D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=2.26D-05 DE=-2.64D-09 OVMax= 5.49D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.91D-08    CP:  1.01D+00  1.09D+00  7.99D-01  1.11D+00  9.91D-01
                    CP:  1.37D+00  2.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.65D+00  2.36D+00  2.41D+00
 E= -2901.18812123841     Delta-E=       -0.000000003646 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18812123841     IErMin=15 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-10 BMatP= 1.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.473D-04-0.895D-03-0.230D-03 0.539D-02 0.125D-01 0.193D-01
 Coeff-Com: -0.255D-01-0.177D+00-0.387D-01 0.305D+00 0.480D-01-0.353D+00
 Coeff-Com: -0.603D+00 0.199D+00 0.161D+01
 Coeff:      0.473D-04-0.895D-03-0.230D-03 0.539D-02 0.125D-01 0.193D-01
 Coeff:     -0.255D-01-0.177D+00-0.387D-01 0.305D+00 0.480D-01-0.353D+00
 Coeff:     -0.603D+00 0.199D+00 0.161D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=2.81D-05 DE=-3.65D-09 OVMax= 6.65D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.24D-08    CP:  1.01D+00  1.09D+00  7.99D-01  1.11D+00  9.93D-01
                    CP:  1.38D+00  2.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.79D+00  3.00D+00  3.00D+00  2.36D+00
 E= -2901.18812124215     Delta-E=       -0.000000003743 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18812124215     IErMin=16 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 6.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-04-0.292D-03-0.234D-03-0.290D-04 0.548D-03 0.121D-01
 Coeff-Com:  0.202D-01 0.633D-02-0.773D-01-0.201D-01 0.125D+00 0.319D+00
 Coeff-Com: -0.164D+00-0.109D+01 0.379D+00 0.149D+01
 Coeff:      0.294D-04-0.292D-03-0.234D-03-0.290D-04 0.548D-03 0.121D-01
 Coeff:      0.202D-01 0.633D-02-0.773D-01-0.201D-01 0.125D+00 0.319D+00
 Coeff:     -0.164D+00-0.109D+01 0.379D+00 0.149D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=2.86D-05 DE=-3.74D-09 OVMax= 6.64D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.58D-08    CP:  1.01D+00  1.09D+00  7.99D-01  1.11D+00  9.95D-01
                    CP:  1.38D+00  2.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00
 E= -2901.18812124494     Delta-E=       -0.000000002793 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18812124494     IErMin=17 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 4.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-04 0.782D-03 0.154D-03-0.516D-02-0.116D-01-0.159D-01
 Coeff-Com:  0.313D-01 0.170D+00 0.190D-01-0.301D+00-0.111D-01 0.425D+00
 Coeff-Com:  0.552D+00-0.477D+00-0.151D+01 0.417D+00 0.172D+01
 Coeff:     -0.370D-04 0.782D-03 0.154D-03-0.516D-02-0.116D-01-0.159D-01
 Coeff:      0.313D-01 0.170D+00 0.190D-01-0.301D+00-0.111D-01 0.425D+00
 Coeff:      0.552D+00-0.477D+00-0.151D+01 0.417D+00 0.172D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=3.46D-05 DE=-2.79D-09 OVMax= 8.03D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.01D+00  1.09D+00  7.99D-01  1.11D+00  9.97D-01
                    CP:  1.39D+00  2.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.70D+00
 E= -2901.18812124712     Delta-E=       -0.000000002172 Rises=F Damp=F
 DIIS: error= 5.13D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18812124712     IErMin=18 ErrMin= 5.13D-07
 ErrMax= 5.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-11 BMatP= 2.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-04 0.193D-03 0.948D-04-0.372D-03-0.117D-02-0.683D-02
 Coeff-Com: -0.572D-02 0.751D-02 0.369D-01-0.115D-01-0.557D-01-0.128D+00
 Coeff-Com:  0.116D+00 0.480D+00-0.289D+00-0.652D+00 0.129D+00 0.138D+01
 Coeff:     -0.165D-04 0.193D-03 0.948D-04-0.372D-03-0.117D-02-0.683D-02
 Coeff:     -0.572D-02 0.751D-02 0.369D-01-0.115D-01-0.557D-01-0.128D+00
 Coeff:      0.116D+00 0.480D+00-0.289D+00-0.652D+00 0.129D+00 0.138D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.26D-07 MaxDP=1.80D-05 DE=-2.17D-09 OVMax= 4.21D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.46D-08    CP:  1.01D+00  1.09D+00  7.99D-01  1.11D+00  9.98D-01
                    CP:  1.39D+00  2.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  2.10D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.66D+00
 E= -2901.18812124746     Delta-E=       -0.000000000346 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18812124746     IErMin=19 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 7.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-05-0.208D-03-0.190D-04 0.173D-02 0.374D-02 0.310D-02
 Coeff-Com: -0.135D-01-0.600D-01 0.866D-02 0.106D+00-0.194D-01-0.212D+00
 Coeff-Com: -0.160D+00 0.379D+00 0.443D+00-0.413D+00-0.596D+00 0.562D+00
 Coeff-Com:  0.967D+00
 Coeff:      0.692D-05-0.208D-03-0.190D-04 0.173D-02 0.374D-02 0.310D-02
 Coeff:     -0.135D-01-0.600D-01 0.866D-02 0.106D+00-0.194D-01-0.212D+00
 Coeff:     -0.160D+00 0.379D+00 0.443D+00-0.413D+00-0.596D+00 0.562D+00
 Coeff:      0.967D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.21D-08 MaxDP=7.01D-06 DE=-3.46D-10 OVMax= 1.69D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.01D+00  1.09D+00  7.99D-01  1.11D+00  9.99D-01
                    CP:  1.39D+00  2.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  2.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.93D+00  1.52D+00
 E= -2901.18812124760     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18812124760     IErMin=20 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 2.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.388D-05-0.516D-04-0.176D-04 0.183D-03 0.445D-03 0.163D-02
 Coeff-Com:  0.209D-03-0.429D-02-0.699D-02 0.742D-02 0.975D-02 0.173D-01
 Coeff-Com: -0.297D-01-0.784D-01 0.747D-01 0.105D+00-0.423D-01-0.241D+00
 Coeff-Com:  0.233D-01 0.116D+01
 Coeff:      0.388D-05-0.516D-04-0.176D-04 0.183D-03 0.445D-03 0.163D-02
 Coeff:      0.209D-03-0.429D-02-0.699D-02 0.742D-02 0.975D-02 0.173D-01
 Coeff:     -0.297D-01-0.784D-01 0.747D-01 0.105D+00-0.423D-01-0.241D+00
 Coeff:      0.233D-01 0.116D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=1.44D-06 DE=-1.35D-10 OVMax= 4.04D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18812124763     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18812124763     IErMin=20 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-12 BMatP= 7.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-04-0.460D-05-0.377D-03-0.765D-03-0.372D-03 0.341D-02
 Coeff-Com:  0.130D-01-0.339D-02-0.232D-01 0.585D-02 0.505D-01 0.333D-01
 Coeff-Com: -0.940D-01-0.965D-01 0.104D+00 0.137D+00-0.143D+00-0.227D+00
 Coeff-Com:  0.927D-02 0.123D+01
 Coeff:      0.349D-04-0.460D-05-0.377D-03-0.765D-03-0.372D-03 0.341D-02
 Coeff:      0.130D-01-0.339D-02-0.232D-01 0.585D-02 0.505D-01 0.333D-01
 Coeff:     -0.940D-01-0.965D-01 0.104D+00 0.137D+00-0.143D+00-0.227D+00
 Coeff:      0.927D-02 0.123D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.86D-09 MaxDP=7.49D-07 DE=-3.73D-11 OVMax= 2.37D-06

 Error on total polarization charges =  0.01217
 SCF Done:  E(UBHandHLYP) =  -2901.18812125     A.U. after   21 cycles
            NFock= 21  Conv=0.69D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896877206088D+03 PE=-1.078781279448D+04 EE= 3.022557637060D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 20:46:20 2021, MaxMem=   805306368 cpu:      6205.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     274
 Leave Link  701 at Tue Mar  9 20:46:39 2021, MaxMem=   805306368 cpu:        37.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 20:46:39 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 20:51:27 2021, MaxMem=   805306368 cpu:       577.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.81412172D+00-7.54012877D+00 8.01521879D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000337913    0.000034441    0.000820576
      2        6          -0.001724628    0.000905627   -0.002113790
      3        1           0.000977079   -0.001171325   -0.000543812
      4        1           0.000642069    0.001602097    0.000137716
      5        1           0.000465691   -0.000169992    0.000924063
      6        1          -0.000297459    0.000258470    0.000287043
      7        6           0.000208794   -0.000287650   -0.000290869
      8        6          -0.000182018    0.000925549    0.000227138
      9        1          -0.000361746    0.000386386    0.001835323
     10        1          -0.001552053   -0.000355334   -0.000649570
     11        1           0.000039651   -0.000573539   -0.000410895
     12        1           0.000403154   -0.000589277   -0.001114141
     13       29          -0.001589092   -0.000937493   -0.000014475
     14       17          -0.000126511    0.000276444    0.000194046
     15        8           0.003220321   -0.004275622   -0.007158686
     16        8          -0.002847460    0.000531330   -0.000147281
     17        1           0.000433341   -0.001097246   -0.000658002
     18        1           0.001929343   -0.000090176    0.000739953
     19        1           0.000324304    0.000528764    0.000307684
     20        1          -0.002956014    0.004317302    0.005997619
     21        7           0.002350846    0.000531889   -0.002005700
     22        6          -0.008732042    0.000359481   -0.000341943
     23        8           0.011044528    0.007813172    0.003520324
     24        8          -0.011902731   -0.011454069   -0.004848229
     25        1           0.009513310    0.003113346    0.002091596
     26        1           0.000337748    0.000358081    0.000062553
     27        1           0.000952611   -0.002044412    0.002218302
     28        1          -0.003482456   -0.000064830   -0.000924245
     29        6           0.000346303    0.000651585   -0.000081260
     30        7           0.001067895    0.000546031   -0.000060515
     31        8           0.000687489    0.000217389    0.000653683
     32        8           0.001241167   -0.000643275    0.000685976
     33        1          -0.000017946    0.000136213    0.000057649
     34        1           0.000031836    0.000052397   -0.000172197
     35        1          -0.000783236    0.000208245    0.000774368
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011902731 RMS     0.002928357
 Leave Link  716 at Tue Mar  9 20:51:28 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  35 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   34   35
 DE= -3.81D-04 DEPred=-2.02D-03 R= 1.89D-01
 Trust test= 1.89D-01 RLast= 4.15D-01 DXMaxT set to 4.24D-01
 ITU=  0  0  1  0 -1  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0
 ITU=  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---    0.00041   0.00087   0.00108   0.00154   0.00167
     Eigenvalues ---    0.00180   0.00247   0.00262   0.00278   0.00373
     Eigenvalues ---    0.00406   0.00413   0.00427   0.00472   0.00577
     Eigenvalues ---    0.00634   0.00779   0.00873   0.00999   0.01090
     Eigenvalues ---    0.01250   0.01486   0.01621   0.01778   0.01872
     Eigenvalues ---    0.01935   0.02278   0.02790   0.02901   0.03125
     Eigenvalues ---    0.03607   0.03925   0.04185   0.04766   0.04978
     Eigenvalues ---    0.05061   0.05429   0.05531   0.05882   0.06560
     Eigenvalues ---    0.07029   0.07171   0.07344   0.07935   0.08553
     Eigenvalues ---    0.08672   0.08811   0.09676   0.10005   0.11243
     Eigenvalues ---    0.11445   0.12098   0.12708   0.13357   0.14023
     Eigenvalues ---    0.14894   0.15514   0.16248   0.17029   0.17195
     Eigenvalues ---    0.17815   0.18394   0.21841   0.22358   0.22948
     Eigenvalues ---    0.24770   0.26252   0.28590   0.28779   0.31180
     Eigenvalues ---    0.31972   0.34226   0.48661   0.52557   0.53476
     Eigenvalues ---    0.54645   0.72214   0.73504   0.80061   0.81673
     Eigenvalues ---    0.83572   0.86915   0.88372   0.90670   0.93650
     Eigenvalues ---    0.94538   0.96742   0.99550   0.99848   1.05800
     Eigenvalues ---    1.12000   1.14866   1.16255   1.24827   1.31323
     Eigenvalues ---    1.32772   1.62978   1.91288   1.98615
 RFO step:  Lambda=-1.45704655D-03 EMin= 4.13786533D-04
 Quartic linear search produced a step of -0.34744.
 Maximum step size (   0.424) exceeded in Quadratic search.
    -- Step size scaled by   0.849
 TrRot= -0.001095  0.002316  0.011342 -0.600029 -0.001631  0.599711
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.78030   0.00034   0.00075  -0.00471  -0.00514  -7.78544
    Y1       -3.42444   0.00003   0.01251  -0.02733  -0.01072  -3.43516
    Z1       -0.69375   0.00082   0.00151  -0.04816  -0.04262  -0.73637
    X2       -5.29948  -0.00172   0.00221  -0.02449  -0.02519  -5.32467
    Y2       -2.97471   0.00091  -0.00806  -0.00959  -0.01305  -2.98776
    Z2        0.68511  -0.00211   0.00306  -0.03790  -0.02791   0.65720
    X3       -9.27647   0.00098   0.00963  -0.02827  -0.02078  -9.29724
    Y3       -2.37455  -0.00117   0.02542  -0.08352  -0.05265  -2.42720
    Z3        0.23627  -0.00054   0.00154  -0.03188  -0.02928   0.20699
    X4       -8.31043   0.00064  -0.01426   0.02874   0.01260  -8.29783
    Y4       -5.40539   0.00160   0.01709  -0.03285  -0.01146  -5.41685
    Z4       -0.60095   0.00014   0.00266  -0.09771  -0.08989  -0.69083
    X5       -7.68578   0.00047   0.00569   0.00290   0.01022  -7.67556
    Y5       -2.84071  -0.00017   0.01118   0.01744   0.03090  -2.80982
    Z5       -2.65850   0.00092  -0.00026  -0.02551  -0.02217  -2.68067
    X6       -5.39870  -0.00030  -0.00517  -0.02909  -0.03999  -5.43869
    Y6       -3.73321   0.00026  -0.00439  -0.00571  -0.00371  -3.73692
    Z6        2.58736   0.00029   0.00415  -0.03490  -0.02328   2.56408
    X7        6.31964   0.00021   0.00072   0.00969   0.01255   6.33219
    Y7        5.40659  -0.00029   0.00613  -0.02764  -0.02224   5.38434
    Z7       -1.08223  -0.00029   0.01154  -0.06857  -0.04212  -1.12435
    X8        4.61734  -0.00018  -0.00044   0.03459   0.03356   4.65090
    Y8        3.71291   0.00093  -0.00247  -0.00245  -0.00362   3.70929
    Z8        0.50702   0.00023  -0.00102  -0.01115   0.00203   0.50904
    X9        6.35609  -0.00036   0.01112  -0.02182  -0.00612   6.34997
    Y9        4.80839   0.00039   0.01353  -0.06391  -0.05292   4.75547
    Z9       -3.04728   0.00184   0.01071  -0.05897  -0.03275  -3.08003
   X10        8.22478  -0.00155  -0.00189   0.01548   0.01472   8.23949
   Y10        5.32057  -0.00036   0.00961  -0.01567  -0.00673   5.31384
   Z10       -0.32690  -0.00065   0.01908  -0.09717  -0.06055  -0.38745
   X11        5.74103   0.00004  -0.00590   0.01752   0.01431   5.75534
   Y11        7.37224  -0.00057   0.00359  -0.02537  -0.02228   7.34995
   Z11       -0.99226  -0.00041   0.01628  -0.10127  -0.07267  -1.06493
   X12        4.56102   0.00040  -0.00508   0.08144   0.07341   4.63443
   Y12        4.44240  -0.00059  -0.00790   0.00753   0.00270   4.44509
   Z12        2.43192  -0.00111   0.00120  -0.01263   0.00207   2.43398
   X13        2.61155  -0.00159  -0.00582  -0.02270  -0.03076   2.58079
   Y13       -1.49848  -0.00094  -0.00237  -0.00818  -0.00860  -1.50708
   Z13        0.45228  -0.00001  -0.00848   0.04682   0.05455   0.50683
   X14        4.82601  -0.00013   0.00071  -0.01798  -0.02158   4.80443
   Y14       -5.05003   0.00028   0.00028  -0.00898  -0.00680  -5.05683
   Z14        1.17577   0.00019  -0.01645   0.03255   0.03857   1.21434
   X15        1.08475   0.00322  -0.01714   0.04326   0.01850   1.10324
   Y15       -0.87432  -0.00428   0.01392   0.02816   0.04833  -0.82599
   Z15        4.68480  -0.00716  -0.00311  -0.02997  -0.01949   4.66532
   X16        3.36336  -0.00285  -0.01495  -0.07572  -0.08697   3.27639
   Y16       -1.41561   0.00053   0.02269   0.01776   0.03815  -1.37746
   Z16       -3.91508  -0.00015  -0.00514   0.02983   0.04171  -3.87337
   X17        4.26541   0.00043   0.01857  -0.10982  -0.08709   4.17832
   Y17       -2.86103  -0.00110   0.04071   0.03439   0.07190  -2.78914
   Z17       -4.50077  -0.00066  -0.01285  -0.05000  -0.04331  -4.54408
   X18        1.95703   0.00193  -0.02071  -0.06233  -0.07774   1.87929
   Y18       -1.21767  -0.00009  -0.00924   0.09719   0.08505  -1.13262
   Z18       -5.03204   0.00074  -0.00139   0.02151   0.03503  -4.99701
   X19        0.04551   0.00032  -0.02431   0.09076   0.05708   0.10259
   Y19       -1.96760   0.00053   0.01903  -0.00747   0.01907  -1.94853
   Z19        5.67100   0.00031  -0.00261   0.01514   0.02581   5.69682
   X20        0.54481  -0.00296  -0.03041   0.01849  -0.01953   0.52528
   Y20        0.80396   0.00432   0.02270   0.02257   0.05206   0.85602
   Z20        5.00176   0.00600  -0.00386   0.03881   0.04623   5.04799
   X21       -4.79633   0.00235   0.02426  -0.04037  -0.01851  -4.81484
   Y21       -0.20598   0.00053  -0.01450  -0.00747  -0.01728  -0.22326
   Z21        0.94909  -0.00201   0.00298  -0.03350  -0.02545   0.92363
   X22       -2.95392  -0.00873  -0.00326   0.00581   0.00076  -2.95316
   Y22       -4.16972   0.00036  -0.02426   0.00728  -0.01417  -4.18389
   Z22       -0.47826  -0.00034   0.00544  -0.00268   0.01398  -0.46427
   X23       -0.93041   0.01104   0.00846  -0.00074   0.00589  -0.92452
   Y23       -3.18703   0.00781  -0.03647   0.05051   0.01646  -3.17057
   Z23       -0.28749   0.00352   0.02058   0.05978   0.09339  -0.19410
   X24       -3.16813  -0.01190  -0.01906   0.05897   0.03899  -3.12914
   Y24       -6.31708  -0.01145  -0.02059  -0.01248  -0.03126  -6.34834
   Z24       -1.62036  -0.00485  -0.00609  -0.00427   0.00262  -1.61774
   X25       -4.88776   0.00951  -0.01509   0.07478   0.05877  -4.82899
   Y25       -6.91184   0.00311  -0.00968  -0.04418  -0.05165  -6.96349
   Z25       -1.79765   0.00209   0.01824   0.00272   0.03222  -1.76543
   X26       -5.75318   0.00034   0.02366  -0.05537  -0.03585  -5.78903
   Y26        0.52481   0.00036  -0.00253  -0.00282   0.00101   0.52581
   Z26        2.43980   0.00006  -0.00563  -0.04563  -0.04819   2.39162
   X27       -5.34490   0.00095   0.04614  -0.01943   0.02673  -5.31817
   Y27        0.77523  -0.00204  -0.01492  -0.02279  -0.03432   0.74092
   Z27       -0.61490   0.00222  -0.00135  -0.03780  -0.03565  -0.65055
   X28       -2.91210  -0.00348   0.02319  -0.05345  -0.03293  -2.94503
   Y28        0.15319  -0.00006  -0.03259  -0.00128  -0.02951   0.12368
   Z28        1.19775  -0.00092   0.01569  -0.01162   0.01133   1.20908
   X29        1.85857   0.00035  -0.00065   0.01713   0.01687   1.87545
   Y29        3.67606   0.00065  -0.00456   0.01176   0.00870   3.68475
   Z29       -0.28358  -0.00008  -0.00536   0.04503   0.05015  -0.23343
   X30        5.49602   0.00107   0.00170   0.02320   0.02332   5.51934
   Y30        1.07871   0.00055  -0.00207  -0.00362  -0.00457   1.07414
   Z30        0.62373  -0.00006  -0.00688  -0.01175  -0.00084   0.62289
   X31        0.63748   0.00069  -0.00506   0.00853   0.00314   0.64062
   Y31        1.72461   0.00022  -0.00422   0.01978   0.01753   1.74214
   Z31       -0.21870   0.00065   0.00234   0.05775   0.07069  -0.14800
   X32        0.71679   0.00124   0.00167   0.01519   0.01875   0.73554
   Y32        5.74586  -0.00064  -0.00768   0.02268   0.01629   5.76215
   Z32       -0.92301   0.00069  -0.01605   0.07857   0.06955  -0.85346
   X33        1.79900  -0.00002   0.00484   0.02041   0.02764   1.82664
   Y33        7.19642   0.00014  -0.00857   0.01758   0.00993   7.20634
   Z33       -0.93177   0.00006  -0.02394   0.07028   0.05350  -0.87827
   X34        6.60362   0.00003   0.00404   0.04054   0.04088   6.64451
   Y34        0.81751   0.00005  -0.00257  -0.00438  -0.00479   0.81273
   Z34        2.15074  -0.00017  -0.00729  -0.02519  -0.01294   2.13780
   X35        6.57051  -0.00078   0.00188  -0.00277  -0.00051   6.56999
   Y35        0.67825   0.00021   0.00126  -0.01634  -0.01571   0.66255
   Z35       -0.90428   0.00077  -0.00922  -0.02468  -0.01432  -0.91860
         Item               Value     Threshold  Converged?
 Maximum Force            0.011903     0.000450     NO 
 RMS     Force            0.002928     0.000300     NO 
 Maximum Displacement     0.093388     0.001800     NO 
 RMS     Displacement     0.037848     0.001200     NO 
 Predicted change in Energy=-1.307848D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 20:51:28 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.119878   -1.817807   -0.389669
      2          6           0       -2.817696   -1.581053    0.347774
      3          1           0       -4.919888   -1.284419    0.109535
      4          1           0       -4.391023   -2.866472   -0.365572
      5          1           0       -4.061730   -1.486892   -1.418549
      6          1           0       -2.878031   -1.977494    1.356854
      7          6           0        3.350849    2.849271   -0.594980
      8          6           0        2.461152    1.962870    0.269374
      9          1           0        3.360258    2.516487   -1.629881
     10          1           0        4.360152    2.811962   -0.205027
     11          1           0        3.045596    3.889429   -0.563538
     12          1           0        2.452436    2.352242    1.288008
     13         29           0        1.365695   -0.797512    0.268201
     14         17           0        2.542392   -2.675961    0.642603
     15          8           0        0.583811   -0.437096    2.468780
     16          8           0        1.733792   -0.728921   -2.049700
     17          1           0        2.211072   -1.475948   -2.404625
     18          1           0        0.994478   -0.599354   -2.644304
     19          1           0        0.054288   -1.031120    3.014627
     20          1           0        0.277965    0.452987    2.671279
     21          7           0       -2.547906   -0.118142    0.488766
     22          6           0       -1.562745   -2.214017   -0.245684
     23          8           0       -0.489233   -1.677792   -0.102714
     24          8           0       -1.655870   -3.359396   -0.856070
     25          1           0       -2.555392   -3.684918   -0.934225
     26          1           0       -3.063424    0.278249    1.265588
     27          1           0       -2.814253    0.392076   -0.344255
     28          1           0       -1.558442    0.065446    0.639820
     29          6           0        0.992444    1.949887   -0.123528
     30          7           0        2.920707    0.568409    0.329620
     31          8           0        0.339001    0.921902   -0.078321
     32          8           0        0.389230    3.049198   -0.451634
     33          1           0        0.966617    3.813432   -0.464759
     34          1           0        3.516122    0.430076    1.131277
     35          1           0        3.476690    0.350604   -0.486102
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515107   0.000000
     3  H    1.083385   2.136343   0.000000
     4  H    1.083420   2.153258   1.734449   0.000000
     5  H    1.082349   2.162494   1.764219   1.766475   0.000000
     6  H    2.148959   1.085841   2.491052   2.458897   3.056909
     7  C    8.811103   7.652941   9.273016   9.625951   8.627103
     8  C    7.618255   6.358598   8.065370   8.407021   7.569540
     9  H    8.733651   7.672553   9.275412   9.521401   8.435497
    10  H    9.663320   8.433604  10.148815  10.433285   9.533146
    11  H    9.162248   8.070617   9.522115  10.049113   8.952650
    12  H    7.962363   6.642977   8.304533   8.763688   8.031112
    13  Cu   5.618300   4.256880   6.306410   6.149964   5.725147
    14  Cl   6.796165   5.478713   7.609611   7.008920   7.019734
    15  O    5.674661   4.168640   6.047702   6.219678   6.147719
    16  O    6.181166   5.214408   7.017288   6.702146   5.878856
    17  H    6.652656   5.733694   7.563615   7.048329   6.349843
    18  H    5.720545   4.944586   6.559928   6.271846   5.277825
    19  H    5.443506   3.957629   5.765947   5.878354   6.066496
    20  H    5.819530   4.372541   6.049694   6.483882   6.270788
    21  N    2.476208   1.494247   2.670266   3.417644   2.793384
    22  C    2.591649   1.525693   3.501535   2.905035   2.854689
    23  O    3.644658   2.373613   4.453145   4.087300   3.811903
    24  O    2.943699   2.441636   3.986444   2.822167   3.100132
    25  H    2.496049   2.477614   3.527417   2.088722   2.708310
    26  H    2.872181   2.088006   2.687909   3.783183   3.364064
    27  H    2.567158   2.090970   2.729517   3.620054   2.498165
    28  H    3.341773   2.093316   3.660965   4.198866   3.593479
    29  C    6.356271   5.216017   6.743199   7.227559   6.247656
    30  N    7.468684   6.127788   8.059550   8.108211   7.485638
    31  O    5.242570   4.051059   5.706055   6.066911   5.192777
    32  O    6.635030   5.688818   6.876182   7.606140   6.428225
    33  H    7.588737   6.639406   7.808255   8.563601   7.368000
    34  H    8.103996   6.691470   8.668894   8.696593   8.221935
    35  H    7.900579   6.636712   8.575000   8.500883   7.814962
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.118268   0.000000
     8  C    6.724281   1.524590   0.000000
     9  H    8.248194   1.087131   2.173028   0.000000
    10  H    8.818711   1.082658   2.133592   1.765588   0.000000
    11  H    8.555586   1.084480   2.178749   1.766654   1.737102
    12  H    6.867695   2.144720   1.090551   3.060260   2.465741
    13  Cu   4.537260   4.240866   2.969804   4.308548   4.713706
    14  Cl   5.511715   5.719563   4.654530   5.726657   5.842946
    15  O    3.948868   5.276678   3.757876   5.764662   5.653881
    16  O    5.867917   4.187427   3.626692   3.654356   4.778958
    17  H    6.348168   4.825083   4.363287   4.226156   5.276641
    18  H    5.736276   4.652444   4.147969   4.041589   5.377259
    19  H    3.498904   6.241314   4.721587   6.714641   6.608776
    20  H    4.194671   5.084608   3.579833   5.679660   5.522876
    21  N    2.078401   6.691439   5.428573   6.807079   7.535789
    22  C    2.086636   7.064156   5.822664   6.966321   7.768065
    23  O    2.815407   5.956749   4.700813   5.894302   6.609455
    24  O    2.881035   7.980160   6.822244   7.764427   8.643034
    25  H    2.875488   8.814442   7.649305   8.598620   9.516613
    26  H    2.265188   7.156449   5.861001   7.393047   7.980720
    27  H    2.917654   6.641472   5.538396   6.655114   7.572802
    28  H    2.535559   5.777157   4.460334   5.945818   6.579276
    29  C    5.709329   2.567729   1.520409   2.862984   3.477251
    30  N    6.415777   2.498447   1.469470   2.797831   2.718709
    31  O    4.562403   3.612882   2.389148   3.752070   4.445001
    32  O    6.262049   2.971819   2.448024   3.240224   3.985640
    33  H    7.185710   2.575098   2.489411   2.961266   3.547744
    34  H    6.836116   2.976538   2.050682   3.464303   2.858579
    35  H    7.014201   2.504202   2.049747   2.452108   2.630169
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.478508   0.000000
    13  Cu   5.047898   3.484532   0.000000
    14  Cl   6.694201   5.070253   2.247969   0.000000
    15  O    5.828735   3.558987   2.363004   3.490484   0.000000
    16  O    5.025800   4.598946   2.347949   3.419546   4.671645
    17  H    5.733524   5.324362   2.884256   3.291717   5.241876
    18  H    5.355917   5.128415   2.942746   4.184745   5.132114
    19  H    6.779600   4.492156   3.052411   3.810861   0.964991
    20  H    5.471102   3.201396   2.919193   4.362737   0.962702
    21  N    6.960979   5.634270   3.978248   5.698880   3.718849
    22  C    7.654403   6.270934   3.293375   4.225470   3.890175
    23  O    6.610698   5.179643   2.086439   3.277589   3.050136
    24  O    8.644930   7.355138   4.117898   4.509824   4.960911
    25  H    9.427576   8.152543   5.015761   5.430634   5.655385
    26  H    7.328468   5.892933   4.665740   6.367153   3.906624
    27  H    6.827693   5.851884   4.388871   6.251431   4.488600
    28  H    6.104758   4.662266   3.071379   4.932764   2.861274
    29  C    2.858472   2.070241   2.800173   4.938397   3.547495
    30  N    3.441294   2.078424   2.070646   3.281313   3.323872
    31  O    4.045653   2.894708   2.032378   4.280103   2.897331
    32  O    2.788331   2.787279   4.033463   6.213768   4.552024
    33  H    2.082711   2.723036   4.685862   6.769161   5.178723
    34  H    3.880840   2.202434   2.622253   3.291568   3.337566
    35  H    3.565827   2.864109   2.518620   3.362586   4.209578
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954891   0.000000
    18  H    0.957563   1.518540   0.000000
    19  H    5.344105   5.849605   5.752727   0.000000
    20  H    5.079762   5.763896   5.465916   1.539640   0.000000
    21  N    5.014957   5.732644   4.753543   3.739640   3.615950
    22  C    4.040685   4.409928   3.860039   3.826704   4.360023
    23  O    3.103699   3.554037   3.134343   3.229769   3.581041
    24  O    4.453533   4.571503   4.223737   4.829887   5.542218
    25  H    5.327222   5.455346   5.004662   5.426463   6.176555
    26  H    5.917668   6.660929   5.702982   3.807060   3.629240
    27  H    4.984966   5.743564   4.558463   4.640700   4.319603
    28  H    4.324735   5.084660   4.212461   3.072956   2.765756
    29  C    3.381678   4.292412   3.585101   4.428832   3.249944
    30  N    2.958546   3.486986   3.730717   4.240768   3.532814
    31  O    2.925233   3.829624   3.054200   3.669016   2.789966
    32  O    4.316925   5.254543   4.299542   5.364340   4.062669
    33  H    4.871711   5.769687   4.921776   6.033917   4.647749
    34  H    3.826041   4.223587   4.655473   4.203141   3.585777
    35  H    2.578354   2.935781   3.423688   5.086954   4.495707
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.429537   0.000000
    23  O    2.649621   1.208472   0.000000
    24  O    3.620779   1.301206   2.180913   0.000000
    25  H    3.840162   1.903414   2.998162   0.959798   0.000000
    26  H    1.013083   3.278318   3.510670   4.440170   4.561136
    27  H    1.012516   2.892700   3.122246   3.959464   4.127584
    28  H    1.017625   2.445422   2.175648   3.738546   4.187691
    29  C    4.145567   4.886923   3.918655   5.978183   6.707861
    30  N    5.513837   5.307938   4.106096   6.146427   7.048102
    31  O    3.120498   3.671326   2.728548   4.786848   5.507528
    32  O    4.420765   5.617300   4.820568   6.739145   7.365596
    33  H    5.358951   6.540322   5.692462   7.647224   8.297602
    34  H    6.122564   5.889154   4.691344   6.712611   7.619892
    35  H    6.120935   5.659593   4.471009   6.343828   7.271332
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.632985   0.000000
    28  H    1.643728   1.628543   0.000000
    29  C    4.601531   4.119034   3.262029   0.000000
    30  N    6.063831   5.777107   4.517961   2.414958   0.000000
    31  O    3.714415   3.208497   2.202165   1.218928   2.637532
    32  O    4.748455   4.163428   3.726589   1.296150   3.629470
    33  H    5.633192   5.100508   4.652248   1.894705   3.870359
    34  H    6.582668   6.500176   5.111329   3.202079   1.008122
    35  H    6.771023   6.292679   5.167356   2.976684   1.010920
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160388   0.000000
    33  H    2.983988   0.957916   0.000000
    34  H    3.434984   4.375256   4.527075   0.000000
    35  H    3.215239   4.100733   4.276927   1.619811   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.17D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.585997   -1.499791   -0.333273
      2          6           0        3.374821   -0.906509    0.357104
      3          1           0        4.945784   -2.349118    0.234987
      4          1           0        5.400396   -0.785895   -0.363324
      5          1           0        4.353970   -1.820410   -1.340669
      6          1           0        3.645589   -0.534671    1.340705
      7          6           0       -4.215331   -1.170000   -0.585057
      8          6           0       -2.982957   -0.871091    0.261277
      9          1           0       -4.033425   -0.971520   -1.638323
     10          1           0       -5.029377   -0.542415   -0.245035
     11          1           0       -4.548686   -2.195949   -0.473699
     12          1           0       -3.197256   -1.117088    1.301885
     13         29           0       -0.523590    0.788844    0.135307
     14         17           0       -0.439457    3.026315    0.335331
     15          8           0       -0.085251    0.225434    2.387909
     16          8           0       -0.861194    0.757377   -2.188030
     17          1           0       -0.834307    1.612967   -2.611184
     18          1           0       -0.321764    0.189233   -2.738625
     19          1           0        0.685570    0.460563    2.918718
     20          1           0       -0.334015   -0.663786    2.660305
     21          7           0        2.327963   -1.949596    0.578080
     22          6           0        2.695304    0.272757   -0.332337
     23          8           0        1.505871    0.444414   -0.205103
     24          8           0        3.418454    1.116558   -1.009236
     25          1           0        4.345323    0.873971   -1.066479
     26          1           0        2.529120   -2.504670    1.401345
     27          1           0        2.262741   -2.584705   -0.207778
     28          1           0        1.406496   -1.533877    0.694862
     29          6           0       -1.760904   -1.715231   -0.063771
     30          7           0       -2.577877    0.540575    0.211760
     31          8           0       -0.642232   -1.231226   -0.053902
     32          8           0       -1.880488   -2.985258   -0.293416
     33          1           0       -2.787893   -3.292083   -0.284539
     34          1           0       -2.993910    1.051414    0.974825
     35          1           0       -2.912928    0.968145   -0.640815
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4991090      0.2818363      0.2190575
 Leave Link  202 at Tue Mar  9 20:51:29 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1968.0087616754 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2676
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       7.03%
 GePol: Cavity surface area                          =    354.766 Ang**2
 GePol: Cavity volume                                =    367.797 Ang**3
 Leave Link  301 at Tue Mar  9 20:51:29 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.03D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 20:51:36 2021, MaxMem=   805306368 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 20:51:36 2021, MaxMem=   805306368 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.002441    0.001262    0.001956 Ang=   0.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77548234495    
 Leave Link  401 at Tue Mar  9 20:52:03 2021, MaxMem=   805306368 cpu:        55.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21482928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2643.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.54D-15 for   2358   1635.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2643.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.65D-12 for   1976   1887.
 E= -2901.18515594880    
 DIIS: error= 1.10D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18515594880     IErMin= 1 ErrMin= 1.10D-03
 ErrMax= 1.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 GapD=    0.429 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.66D-04 MaxDP=3.94D-02              OVMax= 8.97D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.65D-04    CP:  9.98D-01
 E= -2901.18845266032     Delta-E=       -0.003296711518 Rises=F Damp=F
 DIIS: error= 2.24D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18845266032     IErMin= 2 ErrMin= 2.24D-04
 ErrMax= 2.24D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-04 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03
 Coeff-Com: -0.452D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.451D-01 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.54D-05 MaxDP=4.17D-03 DE=-3.30D-03 OVMax= 2.80D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.07D-05    CP:  9.98D-01  1.05D+00
 E= -2901.18855355181     Delta-E=       -0.000100891489 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18855355181     IErMin= 2 ErrMin= 2.24D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 4.79D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
 Coeff-Com: -0.565D-01 0.506D+00 0.551D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.564D-01 0.504D+00 0.552D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.26D-05 MaxDP=3.75D-03 DE=-1.01D-04 OVMax= 1.07D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.93D-05    CP:  9.97D-01  1.07D+00  8.73D-01
 E= -2901.18860664346     Delta-E=       -0.000053091653 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18860664346     IErMin= 4 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 3.66D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com: -0.212D-01 0.126D+00 0.245D+00 0.650D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.212D-01 0.126D+00 0.245D+00 0.651D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.38D-06 MaxDP=5.03D-04 DE=-5.31D-05 OVMax= 4.58D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.21D-06    CP:  9.97D-01  1.07D+00  8.81D-01  1.01D+00
 E= -2901.18861039238     Delta-E=       -0.000003748918 Rises=F Damp=F
 DIIS: error= 8.98D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18861039238     IErMin= 5 ErrMin= 8.98D-05
 ErrMax= 8.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-06 BMatP= 2.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03-0.297D-01 0.264D-01 0.340D+00 0.664D+00
 Coeff:     -0.190D-03-0.297D-01 0.264D-01 0.340D+00 0.664D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.21D-06 MaxDP=2.07D-04 DE=-3.75D-06 OVMax= 4.29D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.88D-06    CP:  9.97D-01  1.07D+00  9.02D-01  1.03D+00  1.02D+00
 E= -2901.18861233254     Delta-E=       -0.000001940160 Rises=F Damp=F
 DIIS: error= 8.98D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18861233254     IErMin= 6 ErrMin= 8.98D-05
 ErrMax= 8.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 6.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-02-0.270D-01-0.181D-01 0.397D-01 0.272D+00 0.731D+00
 Coeff:      0.246D-02-0.270D-01-0.181D-01 0.397D-01 0.272D+00 0.731D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=2.73D-04 DE=-1.94D-06 OVMax= 4.14D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  9.97D-01  1.07D+00  9.10D-01  1.04D+00  1.12D+00
                    CP:  1.12D+00
 E= -2901.18861348603     Delta-E=       -0.000001153488 Rises=F Damp=F
 DIIS: error= 8.29D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18861348603     IErMin= 7 ErrMin= 8.29D-05
 ErrMax= 8.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-07 BMatP= 1.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-03 0.571D-02-0.891D-02-0.101D+00-0.153D+00 0.675D-01
 Coeff-Com:  0.119D+01
 Coeff:      0.278D-03 0.571D-02-0.891D-02-0.101D+00-0.153D+00 0.675D-01
 Coeff:      0.119D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.18D-06 MaxDP=2.62D-04 DE=-1.15D-06 OVMax= 6.70D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.97D-01  1.07D+00  9.14D-01  1.05D+00  1.26D+00
                    CP:  1.44D+00  1.81D+00
 E= -2901.18861503551     Delta-E=       -0.000001549486 Rises=F Damp=F
 DIIS: error= 7.36D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18861503551     IErMin= 8 ErrMin= 7.36D-05
 ErrMax= 7.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-07 BMatP= 7.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-02 0.238D-01 0.148D-01-0.330D-01-0.247D+00-0.606D+00
 Coeff-Com:  0.517D-01 0.180D+01
 Coeff:     -0.201D-02 0.238D-01 0.148D-01-0.330D-01-0.247D+00-0.606D+00
 Coeff:      0.517D-01 0.180D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.96D-06 MaxDP=5.12D-04 DE=-1.55D-06 OVMax= 1.31D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  9.97D-01  1.07D+00  9.12D-01  1.04D+00  1.45D+00
                    CP:  2.02D+00  3.00D+00  2.80D+00
 E= -2901.18861748465     Delta-E=       -0.000002449138 Rises=F Damp=F
 DIIS: error= 5.53D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18861748465     IErMin= 9 ErrMin= 5.53D-05
 ErrMax= 5.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 5.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02 0.729D-02 0.161D-01 0.824D-01 0.151D-01-0.386D+00
 Coeff-Com: -0.117D+01 0.890D+00 0.154D+01
 Coeff:     -0.135D-02 0.729D-02 0.161D-01 0.824D-01 0.151D-01-0.386D+00
 Coeff:     -0.117D+01 0.890D+00 0.154D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.52D-06 MaxDP=7.37D-04 DE=-2.45D-06 OVMax= 1.89D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.87D-06    CP:  9.97D-01  1.07D+00  9.14D-01  1.03D+00  1.66D+00
                    CP:  2.81D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18861983158     Delta-E=       -0.000002346923 Rises=F Damp=F
 DIIS: error= 2.94D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18861983158     IErMin=10 ErrMin= 2.94D-05
 ErrMax= 2.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.867D-03-0.163D-01-0.308D-02 0.769D-01 0.224D+00 0.275D+00
 Coeff-Com: -0.740D+00-0.990D+00 0.961D+00 0.121D+01
 Coeff:      0.867D-03-0.163D-01-0.308D-02 0.769D-01 0.224D+00 0.275D+00
 Coeff:     -0.740D+00-0.990D+00 0.961D+00 0.121D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.09D-06 MaxDP=6.91D-04 DE=-2.35D-06 OVMax= 1.78D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.82D-06    CP:  9.97D-01  1.07D+00  9.14D-01  1.03D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
 E= -2901.18862082478     Delta-E=       -0.000000993201 Rises=F Damp=F
 DIIS: error= 7.24D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18862082478     IErMin=11 ErrMin= 7.24D-06
 ErrMax= 7.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.474D-03-0.620D-02-0.384D-02 0.989D-02 0.628D-01 0.156D+00
 Coeff-Com: -0.292D-01-0.451D+00 0.111D-01 0.383D+00 0.867D+00
 Coeff:      0.474D-03-0.620D-02-0.384D-02 0.989D-02 0.628D-01 0.156D+00
 Coeff:     -0.292D-01-0.451D+00 0.111D-01 0.383D+00 0.867D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.47D-04 DE=-9.93D-07 OVMax= 3.81D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  9.97D-01  1.07D+00  9.14D-01  1.04D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.22D+00
 E= -2901.18862089865     Delta-E=       -0.000000073878 Rises=F Damp=F
 DIIS: error= 6.60D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18862089865     IErMin=12 ErrMin= 6.60D-06
 ErrMax= 6.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 2.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.459D-04 0.183D-02-0.598D-03-0.124D-01-0.356D-01-0.121D-01
 Coeff-Com:  0.146D+00 0.114D+00-0.220D+00-0.173D+00 0.206D+00 0.986D+00
 Coeff:     -0.459D-04 0.183D-02-0.598D-03-0.124D-01-0.356D-01-0.121D-01
 Coeff:      0.146D+00 0.114D+00-0.220D+00-0.173D+00 0.206D+00 0.986D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.07D-07 MaxDP=4.84D-05 DE=-7.39D-08 OVMax= 1.27D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  9.97D-01  1.07D+00  9.13D-01  1.04D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.30D+00  1.63D+00
 E= -2901.18862092467     Delta-E=       -0.000000026020 Rises=F Damp=F
 DIIS: error= 6.29D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18862092467     IErMin=13 ErrMin= 6.29D-06
 ErrMax= 6.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-09 BMatP= 1.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-03 0.217D-02 0.119D-02-0.303D-02-0.233D-01-0.487D-01
 Coeff-Com:  0.127D-01 0.148D+00-0.970D-02-0.121D+00-0.286D+00-0.155D-01
 Coeff-Com:  0.134D+01
 Coeff:     -0.165D-03 0.217D-02 0.119D-02-0.303D-02-0.233D-01-0.487D-01
 Coeff:      0.127D-01 0.148D+00-0.970D-02-0.121D+00-0.286D+00-0.155D-01
 Coeff:      0.134D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=3.86D-05 DE=-2.60D-08 OVMax= 9.55D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  9.97D-01  1.07D+00  9.13D-01  1.04D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.34D+00  2.18D+00  2.04D+00
 E= -2901.18862094930     Delta-E=       -0.000000024626 Rises=F Damp=F
 DIIS: error= 5.40D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18862094930     IErMin=14 ErrMin= 5.40D-06
 ErrMax= 5.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 8.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-05-0.109D-02 0.788D-03 0.933D-02 0.259D-01-0.317D-02
 Coeff-Com: -0.116D+00-0.614D-01 0.179D+00 0.116D+00-0.240D+00-0.842D+00
 Coeff-Com:  0.311D+00 0.162D+01
 Coeff:      0.343D-05-0.109D-02 0.788D-03 0.933D-02 0.259D-01-0.317D-02
 Coeff:     -0.116D+00-0.614D-01 0.179D+00 0.116D+00-0.240D+00-0.842D+00
 Coeff:      0.311D+00 0.162D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.14D-07 MaxDP=6.21D-05 DE=-2.46D-08 OVMax= 1.42D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  9.97D-01  1.07D+00  9.13D-01  1.04D+00  1.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.33D+00
                    CP:  1.39D+00  2.91D+00  3.00D+00  2.64D+00
 E= -2901.18862098152     Delta-E=       -0.000000032217 Rises=F Damp=F
 DIIS: error= 3.85D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18862098152     IErMin=15 ErrMin= 3.85D-06
 ErrMax= 3.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 6.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-03-0.293D-02-0.605D-03 0.817D-02 0.418D-01 0.442D-01
 Coeff-Com: -0.811D-01-0.178D+00 0.108D+00 0.186D+00 0.160D+00-0.458D+00
 Coeff-Com: -0.131D+01 0.928D+00 0.156D+01
 Coeff:      0.178D-03-0.293D-02-0.605D-03 0.817D-02 0.418D-01 0.442D-01
 Coeff:     -0.811D-01-0.178D+00 0.108D+00 0.186D+00 0.160D+00-0.458D+00
 Coeff:     -0.131D+01 0.928D+00 0.156D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.60D-07 MaxDP=9.37D-05 DE=-3.22D-08 OVMax= 2.22D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.12D-07    CP:  9.97D-01  1.07D+00  9.13D-01  1.04D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18862101366     Delta-E=       -0.000000032142 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18862101366     IErMin=16 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 4.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.703D-04-0.651D-03-0.517D-03-0.127D-02 0.569D-02 0.171D-01
 Coeff-Com:  0.229D-01-0.340D-01-0.471D-01 0.897D-02 0.178D+00 0.247D+00
 Coeff-Com: -0.691D+00-0.478D+00 0.668D+00 0.110D+01
 Coeff:      0.703D-04-0.651D-03-0.517D-03-0.127D-02 0.569D-02 0.171D-01
 Coeff:      0.229D-01-0.340D-01-0.471D-01 0.897D-02 0.178D+00 0.247D+00
 Coeff:     -0.691D+00-0.478D+00 0.668D+00 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.81D-07 MaxDP=6.06D-05 DE=-3.21D-08 OVMax= 1.48D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.57D-07    CP:  9.97D-01  1.07D+00  9.13D-01  1.04D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00
 E= -2901.18862102424     Delta-E=       -0.000000010579 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18862102424     IErMin=17 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 1.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.468D-04 0.984D-03 0.283D-04-0.404D-02-0.156D-01-0.131D-01
 Coeff-Com:  0.435D-01 0.663D-01-0.661D-01-0.799D-01 0.598D-02 0.315D+00
 Coeff-Com:  0.297D+00-0.643D+00-0.408D+00 0.490D+00 0.101D+01
 Coeff:     -0.468D-04 0.984D-03 0.283D-04-0.404D-02-0.156D-01-0.131D-01
 Coeff:      0.435D-01 0.663D-01-0.661D-01-0.799D-01 0.598D-02 0.315D+00
 Coeff:      0.297D+00-0.643D+00-0.408D+00 0.490D+00 0.101D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.53D-07 MaxDP=3.27D-05 DE=-1.06D-08 OVMax= 8.28D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.29D-08    CP:  9.97D-01  1.07D+00  9.13D-01  1.04D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.54D+00
 E= -2901.18862102701     Delta-E=       -0.000000002769 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18862102701     IErMin=18 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 7.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-04 0.254D-03 0.974D-04-0.250D-03-0.326D-02-0.522D-02
 Coeff-Com:  0.129D-02 0.142D-01 0.169D-02-0.105D-01-0.372D-01-0.192D-01
 Coeff-Com:  0.218D+00 0.191D-01-0.237D+00-0.202D+00 0.170D+00 0.109D+01
 Coeff:     -0.202D-04 0.254D-03 0.974D-04-0.250D-03-0.326D-02-0.522D-02
 Coeff:      0.129D-02 0.142D-01 0.169D-02-0.105D-01-0.372D-01-0.192D-01
 Coeff:      0.218D+00 0.191D-01-0.237D+00-0.202D+00 0.170D+00 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.40D-08 MaxDP=1.23D-05 DE=-2.77D-09 OVMax= 3.16D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.30D-08    CP:  9.97D-01  1.07D+00  9.12D-01  1.04D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00  1.74D+00  1.46D+00
 E= -2901.18862102789     Delta-E=       -0.000000000878 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18862102789     IErMin=19 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 2.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04-0.334D-03 0.170D-04 0.148D-02 0.551D-02 0.401D-02
 Coeff-Com: -0.170D-01-0.227D-01 0.261D-01 0.299D-01-0.123D-01-0.131D+00
 Coeff-Com: -0.607D-01 0.265D+00 0.101D+00-0.259D+00-0.376D+00 0.327D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.145D-04-0.334D-03 0.170D-04 0.148D-02 0.551D-02 0.401D-02
 Coeff:     -0.170D-01-0.227D-01 0.261D-01 0.299D-01-0.123D-01-0.131D+00
 Coeff:     -0.607D-01 0.265D+00 0.101D+00-0.259D+00-0.376D+00 0.327D+00
 Coeff:      0.112D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.28D-08 MaxDP=8.04D-06 DE=-8.78D-10 OVMax= 2.20D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.41D-08    CP:  9.97D-01  1.07D+00  9.12D-01  1.04D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.85D+00  1.83D+00  1.83D+00
 E= -2901.18862102854     Delta-E=       -0.000000000649 Rises=F Damp=F
 DIIS: error= 9.57D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18862102854     IErMin=20 ErrMin= 9.57D-07
 ErrMax= 9.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 1.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.992D-05-0.100D-03-0.723D-04-0.188D-05 0.987D-03 0.316D-02
 Coeff-Com:  0.111D-02-0.443D-02-0.593D-02 0.239D-02 0.233D-01 0.309D-01
 Coeff-Com: -0.131D+00-0.455D-01 0.139D+00 0.163D+00-0.684D-01-0.758D+00
 Coeff-Com: -0.107D+00 0.176D+01
 Coeff:      0.992D-05-0.100D-03-0.723D-04-0.188D-05 0.987D-03 0.316D-02
 Coeff:      0.111D-02-0.443D-02-0.593D-02 0.239D-02 0.233D-01 0.309D-01
 Coeff:     -0.131D+00-0.455D-01 0.139D+00 0.163D+00-0.684D-01-0.758D+00
 Coeff:     -0.107D+00 0.176D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.06D-08 MaxDP=9.07D-06 DE=-6.49D-10 OVMax= 2.75D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18862102900     Delta-E=       -0.000000000464 Rises=F Damp=F
 DIIS: error= 7.58D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18862102900     IErMin=20 ErrMin= 7.58D-07
 ErrMax= 7.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-11 BMatP= 1.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03-0.132D-03-0.588D-03-0.326D-02 0.325D-03 0.903D-02
 Coeff-Com:  0.982D-02-0.153D-01-0.150D-01 0.115D-01 0.786D-01 0.268D-01
 Coeff-Com: -0.175D+00-0.568D-01 0.193D+00 0.271D+00-0.204D+00-0.874D+00
 Coeff-Com: -0.199D+00 0.194D+01
 Coeff:      0.121D-03-0.132D-03-0.588D-03-0.326D-02 0.325D-03 0.903D-02
 Coeff:      0.982D-02-0.153D-01-0.150D-01 0.115D-01 0.786D-01 0.268D-01
 Coeff:     -0.175D+00-0.568D-01 0.193D+00 0.271D+00-0.204D+00-0.874D+00
 Coeff:     -0.199D+00 0.194D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.79D-08 MaxDP=1.06D-05 DE=-4.64D-10 OVMax= 3.36D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.76D-08    CP:  1.00D+00
 E= -2901.18862102953     Delta-E=       -0.000000000535 Rises=F Damp=F
 DIIS: error= 4.78D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18862102953     IErMin=20 ErrMin= 4.78D-07
 ErrMax= 4.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 8.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.637D-05-0.803D-04-0.151D-03-0.953D-03 0.325D-03-0.922D-04
 Coeff-Com:  0.234D-02-0.768D-03-0.716D-02-0.537D-02 0.818D-01-0.562D-02
 Coeff-Com: -0.981D-01-0.740D-01 0.970D-01 0.461D+00-0.121D+00-0.125D+01
 Coeff-Com:  0.506D+00 0.142D+01
 Coeff:     -0.637D-05-0.803D-04-0.151D-03-0.953D-03 0.325D-03-0.922D-04
 Coeff:      0.234D-02-0.768D-03-0.716D-02-0.537D-02 0.818D-01-0.562D-02
 Coeff:     -0.981D-01-0.740D-01 0.970D-01 0.461D+00-0.121D+00-0.125D+01
 Coeff:      0.506D+00 0.142D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.48D-08 MaxDP=9.27D-06 DE=-5.35D-10 OVMax= 2.94D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00  1.83D+00
 E= -2901.18862102980     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 2.53D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18862102980     IErMin=20 ErrMin= 2.53D-07
 ErrMax= 2.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 4.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-03 0.286D-03-0.117D-02 0.156D-02-0.147D-03 0.591D-03
 Coeff-Com: -0.906D-04-0.460D-02-0.115D-01 0.249D-01 0.362D-01-0.231D-01
 Coeff-Com: -0.832D-01-0.508D-01 0.226D+00 0.288D+00-0.319D+00-0.654D+00
 Coeff-Com:  0.374D+00 0.120D+01
 Coeff:     -0.442D-03 0.286D-03-0.117D-02 0.156D-02-0.147D-03 0.591D-03
 Coeff:     -0.906D-04-0.460D-02-0.115D-01 0.249D-01 0.362D-01-0.231D-01
 Coeff:     -0.832D-01-0.508D-01 0.226D+00 0.288D+00-0.319D+00-0.654D+00
 Coeff:      0.374D+00 0.120D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.44D-08 MaxDP=5.35D-06 DE=-2.66D-10 OVMax= 1.72D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  2.30D+00  1.88D+00
 E= -2901.18862102993     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18862102993     IErMin=20 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-12 BMatP= 1.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-03 0.386D-03-0.486D-03-0.812D-03 0.634D-04 0.172D-02
 Coeff-Com:  0.117D-02-0.868D-02-0.378D-01 0.269D-01 0.478D-01 0.577D-02
 Coeff-Com: -0.776D-01-0.135D+00 0.159D+00 0.482D+00-0.414D+00-0.630D+00
 Coeff-Com:  0.318D+00 0.126D+01
 Coeff:      0.294D-03 0.386D-03-0.486D-03-0.812D-03 0.634D-04 0.172D-02
 Coeff:      0.117D-02-0.868D-02-0.378D-01 0.269D-01 0.478D-01 0.577D-02
 Coeff:     -0.776D-01-0.135D+00 0.159D+00 0.482D+00-0.414D+00-0.630D+00
 Coeff:      0.318D+00 0.126D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=3.52D-06 DE=-1.28D-10 OVMax= 1.12D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.52D-09    CP:  1.00D+00  2.60D+00  2.51D+00  1.47D+00
 E= -2901.18862103000     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 4.42D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18862103000     IErMin=20 ErrMin= 4.42D-08
 ErrMax= 4.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-13 BMatP= 5.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.569D-03 0.101D-03-0.916D-03-0.348D-03 0.672D-03 0.196D-02
 Coeff-Com:  0.399D-03-0.103D-01-0.236D-02 0.110D-01 0.136D-01-0.300D-02
 Coeff-Com: -0.506D-01-0.210D-01 0.945D-01 0.361D-01-0.793D-01-0.133D+00
 Coeff-Com:  0.124D-01 0.113D+01
 Coeff:      0.569D-03 0.101D-03-0.916D-03-0.348D-03 0.672D-03 0.196D-02
 Coeff:      0.399D-03-0.103D-01-0.236D-02 0.110D-01 0.136D-01-0.300D-02
 Coeff:     -0.506D-01-0.210D-01 0.945D-01 0.361D-01-0.793D-01-0.133D+00
 Coeff:      0.124D-01 0.113D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.59D-09 MaxDP=7.37D-07 DE=-7.46D-11 OVMax= 2.31D-06

 Error on total polarization charges =  0.01216
 SCF Done:  E(UBHandHLYP) =  -2901.18862103     A.U. after   25 cycles
            NFock= 25  Conv=0.66D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896794152030D+03 PE=-1.078952545498D+04 EE= 3.023533920241D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 21:54:04 2021, MaxMem=   805306368 cpu:      7485.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Tue Mar  9 21:54:24 2021, MaxMem=   805306368 cpu:        39.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 21:54:25 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 21:59:10 2021, MaxMem=   805306368 cpu:       573.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.87583271D+00-7.51710597D+00 7.86296329D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000178910   -0.000065877    0.000679349
      2        6           0.001597996   -0.000469427    0.000366106
      3        1           0.000276173   -0.000014861   -0.000228113
      4        1           0.000501080   -0.000423810    0.000101845
      5        1          -0.000284820    0.000193842   -0.001384182
      6        1          -0.000288207   -0.000154150   -0.000236391
      7        6          -0.001250307   -0.000680897   -0.000507741
      8        6          -0.000779572    0.001003365    0.000311066
      9        1          -0.000443782    0.000284681    0.001870068
     10        1           0.000328304   -0.000549039   -0.000074815
     11        1          -0.000354662    0.000015408   -0.000045669
     12        1           0.000144348   -0.000272282   -0.001746372
     13       29           0.002089814    0.001603840   -0.000268731
     14       17           0.000012670    0.000037284    0.000260459
     15        8          -0.009610552    0.003127844    0.005368594
     16        8          -0.003165424   -0.001351849   -0.003752059
     17        1           0.000598813   -0.000007432    0.001030739
     18        1           0.002306392    0.000705733    0.002397095
     19        1           0.007135492    0.006216823   -0.006514773
     20        1           0.002825884   -0.009304404    0.001309601
     21        7           0.000176658   -0.002151581    0.000771664
     22        6           0.008424344    0.002450939    0.000590228
     23        8          -0.011736807   -0.005945079   -0.002239311
     24        8          -0.001843021    0.003308533    0.002538277
     25        1           0.002038703    0.000695105    0.000241894
     26        1          -0.000949173    0.000182115    0.000478206
     27        1          -0.000871487    0.001501895   -0.002164154
     28        1           0.001729402    0.000588464   -0.000323439
     29        6           0.000242792   -0.000552613    0.000053714
     30        7          -0.000345105   -0.001112922    0.000169258
     31        8           0.001515341    0.001314039    0.000135611
     32        8           0.001298138   -0.000004597    0.000451020
     33        1          -0.000195232   -0.000172758    0.000007141
     34        1          -0.000268231   -0.000015346   -0.000650506
     35        1          -0.001034874    0.000019011    0.001004323
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011736807 RMS     0.002639762
 Leave Link  716 at Tue Mar  9 21:59:10 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  36 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   34   35   36
 DE= -5.00D-04 DEPred=-1.31D-03 R= 3.82D-01
 Trust test= 3.82D-01 RLast= 3.88D-01 DXMaxT set to 4.24D-01
 ITU=  0  0  0  1  0 -1  0  0  1  0  0  0 -1  0  0  0  0  1  0  0
 ITU=  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00211   0.00055   0.00104   0.00123   0.00152
     Eigenvalues ---    0.00205   0.00255   0.00268   0.00294   0.00366
     Eigenvalues ---    0.00402   0.00413   0.00428   0.00488   0.00596
     Eigenvalues ---    0.00618   0.00766   0.00824   0.00987   0.01145
     Eigenvalues ---    0.01254   0.01500   0.01620   0.01787   0.01871
     Eigenvalues ---    0.01963   0.02323   0.02796   0.02901   0.03129
     Eigenvalues ---    0.03641   0.03927   0.04187   0.04767   0.05012
     Eigenvalues ---    0.05092   0.05459   0.05537   0.05882   0.06561
     Eigenvalues ---    0.07036   0.07177   0.07348   0.07932   0.08553
     Eigenvalues ---    0.08672   0.08814   0.09674   0.09997   0.11245
     Eigenvalues ---    0.11445   0.12096   0.12707   0.13374   0.14240
     Eigenvalues ---    0.14910   0.15515   0.16276   0.17040   0.17212
     Eigenvalues ---    0.17812   0.18398   0.21848   0.22461   0.23074
     Eigenvalues ---    0.24768   0.26263   0.28588   0.28777   0.31251
     Eigenvalues ---    0.31973   0.34229   0.48672   0.52566   0.53514
     Eigenvalues ---    0.54640   0.72185   0.73512   0.80041   0.81656
     Eigenvalues ---    0.83573   0.86933   0.88362   0.90673   0.93651
     Eigenvalues ---    0.94535   0.96748   0.99542   0.99845   1.05926
     Eigenvalues ---    1.11977   1.14874   1.16244   1.24835   1.31359
     Eigenvalues ---    1.32797   1.62974   1.91336   1.98710
 Eigenvalue     1 is  -2.11D-03 should be greater than     0.000000 Eigenvector:
                          Z25       Z32       Z33       Z3        Z10
   1                    0.22326   0.21739   0.21315  -0.21229  -0.20948
                          X18       Z24       X16       X17       Z4
   1                   -0.19844   0.19763  -0.19309  -0.19196  -0.17555
 RFO step:  Lambda=-3.26909744D-03 EMin=-2.10927450D-03
 Quartic linear search produced a step of -0.31987.
 Maximum step size (   0.424) exceeded in Quadratic search.
    -- Step size scaled by   0.420
 TrRot=  0.000572  0.003782  0.009000  1.774513 -0.000609 -1.774347
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.78544   0.00018   0.00164   0.01505   0.01775  -7.76770
    Y1       -3.43516  -0.00007   0.00343  -0.03860  -0.03221  -3.46737
    Z1       -0.73637   0.00068   0.01363  -0.05961  -0.03809  -0.77446
    X2       -5.32467   0.00160   0.00806  -0.00686   0.00235  -5.32232
    Y2       -2.98776  -0.00047   0.00417  -0.00199   0.00469  -2.98306
    Z2        0.65720   0.00037   0.00893  -0.02170  -0.00490   0.65230
    X3       -9.29724   0.00028   0.00665  -0.01767  -0.01003  -9.30727
    Y3       -2.42720  -0.00001   0.01684  -0.06142  -0.04242  -2.46962
    Z3        0.20699  -0.00023   0.00937  -0.08151  -0.06347   0.14352
    X4       -8.29783   0.00050  -0.00403   0.04683   0.04419  -8.25364
    Y4       -5.41685  -0.00042   0.00366  -0.04890  -0.04238  -5.45923
    Z4       -0.69083   0.00010   0.02875  -0.06911  -0.03360  -0.72443
    X5       -7.67556  -0.00028  -0.00327   0.03254   0.02998  -7.64558
    Y5       -2.80982   0.00019  -0.00988  -0.04011  -0.04585  -2.85566
    Z5       -2.68067  -0.00138   0.00709  -0.06136  -0.04604  -2.72670
    X6       -5.43869  -0.00029   0.01279  -0.03516  -0.02086  -5.45955
    Y6       -3.73692  -0.00015   0.00119   0.02348   0.02602  -3.71090
    Z6        2.56408  -0.00024   0.00745  -0.01320   0.00171   2.56579
    X7        6.33219  -0.00125  -0.00401   0.01054   0.00607   6.33825
    Y7        5.38434  -0.00068   0.00712  -0.03675  -0.02411   5.36023
    Z7       -1.12435  -0.00051   0.01347  -0.04671  -0.02183  -1.14617
    X8        4.65090  -0.00078  -0.01073   0.02548   0.01476   4.66567
    Y8        3.70929   0.00100   0.00116  -0.00590  -0.00049   3.70880
    Z8        0.50904   0.00031  -0.00065   0.00337   0.01335   0.52240
    X9        6.34997  -0.00044   0.00196  -0.04309  -0.04173   6.30824
    Y9        4.75547   0.00028   0.01693  -0.05735  -0.03374   4.72173
    Z9       -3.08003   0.00187   0.01047  -0.04331  -0.02180  -3.10183
   X10        8.23949   0.00033  -0.00471   0.03409   0.02902   8.26851
   Y10        5.31384  -0.00055   0.00215  -0.05287  -0.04529   5.26855
   Z10       -0.38745  -0.00007   0.01937  -0.09423  -0.06374  -0.45118
   X11        5.75534  -0.00035  -0.00458   0.03231   0.02696   5.78230
   Y11        7.34995   0.00002   0.00713  -0.02891  -0.01639   7.33357
   Z11       -1.06493  -0.00005   0.02325  -0.05047  -0.01457  -1.07950
   X12        4.63443   0.00014  -0.02348   0.07288   0.04953   4.68397
   Y12        4.44509  -0.00027  -0.00086   0.00496   0.00720   4.45230
   Z12        2.43398  -0.00175  -0.00066   0.00056   0.01098   2.44496
   X13        2.58079   0.00209   0.00984   0.01402   0.02474   2.60553
   Y13       -1.50708   0.00160   0.00275   0.02147   0.02814  -1.47894
   Z13        0.50683  -0.00027  -0.01745   0.01043   0.00077   0.50760
   X14        4.80443   0.00001   0.00690  -0.01079  -0.00233   4.80210
   Y14       -5.05683   0.00004   0.00218   0.00417   0.01021  -5.04662
   Z14        1.21434   0.00026  -0.01234   0.00078  -0.00616   1.20819
   X15        1.10324  -0.00961  -0.00592   0.02665   0.02202   1.12526
   Y15       -0.82599   0.00313  -0.01546   0.01320  -0.00110  -0.82709
   Z15        4.66532   0.00537   0.00623   0.03740   0.05200   4.71732
   X16        3.27639  -0.00317   0.02782  -0.08308  -0.05494   3.22145
   Y16       -1.37746  -0.00135  -0.01220   0.02876   0.02320  -1.35426
   Z16       -3.87337  -0.00375  -0.01334  -0.01238  -0.01793  -3.89130
   X17        4.17832   0.00060   0.02786  -0.08196  -0.05363   4.12469
   Y17       -2.78914  -0.00001  -0.02300   0.03275   0.01694  -2.77220
   Z17       -4.54408   0.00103   0.01385  -0.02356  -0.00287  -4.54695
   X18        1.87929   0.00231   0.02487  -0.08290  -0.05789   1.82140
   Y18       -1.13262   0.00071  -0.02721   0.05245   0.03232  -1.10030
   Z18       -4.99701   0.00240  -0.01121   0.00724   0.00415  -4.99286
   X19        0.10259   0.00714  -0.01826   0.02226   0.00559   0.10818
   Y19       -1.94853   0.00622  -0.00610   0.04126   0.03558  -1.91295
   Z19        5.69682  -0.00651  -0.00826  -0.01770  -0.01812   5.67870
   X20        0.52528   0.00283   0.00625   0.06237   0.06967   0.59495
   Y20        0.85602  -0.00930  -0.01665   0.00161  -0.01419   0.84183
   Z20        5.04799   0.00131  -0.01479   0.03879   0.03343   5.08142
   X21       -4.81484   0.00018   0.00592  -0.03301  -0.02638  -4.84122
   Y21       -0.22326  -0.00215   0.00553   0.00670   0.01468  -0.20858
   Z21        0.92363   0.00077   0.00814  -0.05373  -0.03611   0.88752
   X22       -2.95316   0.00842  -0.00024   0.00593   0.00690  -2.94626
   Y22       -4.18389   0.00245   0.00453  -0.00784   0.00025  -4.18363
   Z22       -0.46427   0.00059  -0.00447   0.02242   0.02481  -0.43946
   X23       -0.92452  -0.01174  -0.00188  -0.01372  -0.01453  -0.93905
   Y23       -3.17057  -0.00595  -0.00526   0.00651   0.00501  -3.16556
   Z23       -0.19410  -0.00224  -0.02987  -0.01505  -0.03770  -0.23180
   X24       -3.12914  -0.00184  -0.01247   0.02274   0.01171  -3.11743
   Y24       -6.34834   0.00331   0.01000  -0.03377  -0.01959  -6.36793
   Z24       -1.61774   0.00254  -0.00084   0.07718   0.08193  -1.53581
   X25       -4.82899   0.00204  -0.01880   0.03277   0.01550  -4.81349
   Y25       -6.96349   0.00070   0.01652  -0.04542  -0.02491  -6.98840
   Z25       -1.76543   0.00024  -0.01031   0.08931   0.08442  -1.68101
   X26       -5.78903  -0.00095   0.01147  -0.04536  -0.03312  -5.82215
   Y26        0.52581   0.00018  -0.00032   0.01021   0.01130   0.53711
   Z26        2.39162   0.00048   0.01541  -0.06127  -0.03582   2.35579
   X27       -5.31817  -0.00087  -0.00855  -0.05670  -0.06489  -5.38306
   Y27        0.74092   0.00150   0.01098  -0.01449  -0.00020   0.74071
   Z27       -0.65055  -0.00216   0.01140  -0.06535  -0.04385  -0.69440
   X28       -2.94503   0.00173   0.01053  -0.03092  -0.01971  -2.96473
   Y28        0.12368   0.00059   0.00944   0.04612   0.05817   0.18184
   Z28        1.20908  -0.00032  -0.00362  -0.06540  -0.05955   1.14953
   X29        1.87545   0.00024  -0.00540   0.01218   0.00671   1.88216
   Y29        3.68475  -0.00055  -0.00278   0.02023   0.02165   3.70641
   Z29       -0.23343   0.00005  -0.01604   0.05434   0.04928  -0.18415
   X30        5.51934  -0.00035  -0.00746   0.00325  -0.00374   5.51560
   Y30        1.07414  -0.00111   0.00146  -0.01588  -0.01009   1.06405
   Z30        0.62289   0.00017   0.00027  -0.00405   0.00517   0.62806
   X31        0.64062   0.00152  -0.00100   0.00430   0.00356   0.64418
   Y31        1.74214   0.00131  -0.00561   0.02846   0.02682   1.76896
   Z31       -0.14800   0.00014  -0.02261   0.05440   0.04176  -0.10624
   X32        0.73554   0.00130  -0.00600   0.01644   0.00996   0.74549
   Y32        5.76215   0.00000  -0.00521   0.03554   0.03470   5.79685
   Z32       -0.85346   0.00045  -0.02225   0.09337   0.08349  -0.76998
   X33        1.82664  -0.00020  -0.00884   0.02506   0.01549   1.84213
   Y33        7.20634  -0.00017  -0.00318   0.02834   0.02973   7.23607
   Z33       -0.87827   0.00001  -0.01711   0.09048   0.08645  -0.79181
   X34        6.64451  -0.00027  -0.01308   0.02103   0.00866   6.65317
   Y34        0.81273  -0.00002   0.00153  -0.02481  -0.01966   0.79307
   Z34        2.13780  -0.00065   0.00414  -0.01871  -0.00592   2.13188
   X35        6.56999  -0.00103   0.00016  -0.01786  -0.01734   6.55265
   Y35        0.66255   0.00002   0.00502  -0.02445  -0.01401   0.64854
   Z35       -0.91860   0.00100   0.00458  -0.01481  -0.00165  -0.92025
         Item               Value     Threshold  Converged?
 Maximum Force            0.011737     0.000450     NO 
 RMS     Force            0.002640     0.000300     NO 
 Maximum Displacement     0.086451     0.001800     NO 
 RMS     Displacement     0.033620     0.001200     NO 
 Predicted change in Energy=-1.594292D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 21:59:12 2021, MaxMem=   805306368 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.110487   -1.834854   -0.409826
      2          6           0       -2.816452   -1.578569    0.345182
      3          1           0       -4.925194   -1.306868    0.075948
      4          1           0       -4.367638   -2.888900   -0.383351
      5          1           0       -4.045866   -1.511152   -1.442910
      6          1           0       -2.889071   -1.963725    1.357758
      7          6           0        3.354059    2.836513   -0.606529
      8          6           0        2.468965    1.962613    0.276440
      9          1           0        3.338174    2.498633   -1.641417
     10          1           0        4.375509    2.787997   -0.238756
     11          1           0        3.059862    3.880758   -0.571247
     12          1           0        2.478649    2.356053    1.293817
     13         29           0        1.378787   -0.782621    0.268610
     14         17           0        2.541161   -2.670559    0.639344
     15          8           0        0.595463   -0.437676    2.496296
     16          8           0        1.704719   -0.716646   -2.059189
     17          1           0        2.182691   -1.466983   -2.406142
     18          1           0        0.963845   -0.582254   -2.642106
     19          1           0        0.057247   -1.012290    3.005040
     20          1           0        0.314834    0.445479    2.688970
     21          7           0       -2.561863   -0.110373    0.469656
     22          6           0       -1.559095   -2.213884   -0.232554
     23          8           0       -0.496923   -1.675141   -0.122664
     24          8           0       -1.649673   -3.369762   -0.812716
     25          1           0       -2.547189   -3.698101   -0.889550
     26          1           0       -3.080951    0.284229    1.246631
     27          1           0       -2.848591    0.391968   -0.367459
     28          1           0       -1.568870    0.096226    0.608305
     29          6           0        0.995996    1.961346   -0.097450
     30          7           0        2.918729    0.563071    0.332357
     31          8           0        0.340886    0.936092   -0.056222
     32          8           0        0.394498    3.067560   -0.407453
     33          1           0        0.974813    3.829165   -0.419010
     34          1           0        3.520705    0.419672    1.128144
     35          1           0        3.467514    0.343192   -0.486976
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519949   0.000000
     3  H    1.085584   2.143152   0.000000
     4  H    1.085283   2.157291   1.739152   0.000000
     5  H    1.084537   2.171007   1.766884   1.767595   0.000000
     6  H    2.152398   1.085786   2.494052   2.464461   3.063778
     7  C    8.807941   7.646824   9.283287   9.615340   8.623260
     8  C    7.627641   6.362415   8.087230   8.409021   7.580648
     9  H    8.705084   7.645233   9.258210   9.486189   8.404870
    10  H    9.664996   8.433990  10.167106  10.425482   9.531643
    11  H    9.171051   8.073113   9.544184  10.051433   8.962357
    12  H    7.992673   6.664777   8.349676   8.786015   8.063141
    13  Cu   5.630240   4.270764   6.328675   6.154905   5.734711
    14  Cl   6.785542   5.475673   7.610750   6.987494   7.004921
    15  O    5.704702   4.191670   6.090257   6.239650   6.181555
    16  O    6.147147   5.192774   6.990202   6.663380   5.837830
    17  H    6.612466   5.707335   7.530501   7.001452   6.302752
    18  H    5.683390   4.920079   6.526382   6.232760   5.234321
    19  H    5.450498   3.956471   5.787147   5.880685   6.071956
    20  H    5.863951   4.403983   6.111996   6.517881   6.317953
    21  N    2.479024   1.495295   2.678048   3.421791   2.796847
    22  C    2.585477   1.522613   3.499782   2.892455   2.853563
    23  O    3.628473   2.368211   4.447995   4.064923   3.790110
    24  O    2.928117   2.431146   3.971686   2.793370   3.097307
    25  H    2.479058   2.467688   3.507861   2.055499   2.708318
    26  H    2.879984   2.086285   2.702466   3.792248   3.374623
    27  H    2.559866   2.095687   2.719363   3.615501   2.492374
    28  H    3.350445   2.104907   3.676546   4.210399   3.595366
    29  C    6.370627   5.221272   6.765485   7.237070   6.268084
    30  N    7.463964   6.122017   8.067809   8.094410   7.480612
    31  O    5.255274   4.056283   5.725377   6.075177   5.211094
    32  O    6.657970   5.697647   6.904233   7.626135   6.461703
    33  H    7.611930   6.648404   7.837979   8.583441   7.400985
    34  H    8.104525   6.690707   8.684542   8.686611   8.221398
    35  H    7.885172   6.623736   8.571880   8.476246   7.797645
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.116489   0.000000
     8  C    6.730076   1.525362   0.000000
     9  H    8.227168   1.088765   2.172791   0.000000
    10  H    8.826202   1.086725   2.140467   1.768404   0.000000
    11  H    8.559722   1.085469   2.178764   1.770025   1.742299
    12  H    6.890355   2.146742   1.090847   3.061816   2.476577
    13  Cu   4.560248   4.214938   2.953787   4.272474   4.689038
    14  Cl   5.522966   5.704459   4.647923   5.705931   5.825094
    15  O    3.970778   5.287503   3.768176   5.767586   5.672232
    16  O    5.859492   4.177977   3.635610   3.630528   4.767559
    17  H    6.335335   4.809448   4.363522   4.200721   5.254604
    18  H    5.722966   4.641623   4.154472   4.016302   5.364152
    19  H    3.507072   6.222997   4.702307   6.684358   6.603922
    20  H    4.223908   5.080772   3.572432   5.666417   5.527029
    21  N    2.081035   6.696301   5.444615   6.787782   7.551790
    22  C    2.088183   7.055881   5.824729   6.940891   7.761339
    23  O    2.827950   5.951405   4.710523   5.868132   6.608606
    24  O    2.867752   7.974816   6.825222   7.746188   8.634248
    25  H    2.859255   8.809428   7.652778   8.579180   9.508772
    26  H    2.258863   7.166430   5.878759   7.378996   8.004626
    27  H    2.920155   6.671269   5.581929   6.658609   7.612171
    28  H    2.558908   5.763699   4.460677   5.908629   6.580181
    29  C    5.711179   2.566231   1.519682   2.856276   3.482015
    30  N    6.416127   2.497911   1.471099   2.796090   2.720050
    31  O    4.565184   3.604671   2.386027   3.733379   4.443090
    32  O    6.261919   2.975234   2.447863   3.242156   3.994379
    33  H    7.186382   2.584828   2.490012   2.974907   3.561076
    34  H    6.842407   2.979594   2.052370   3.467833   2.864972
    35  H    7.009357   2.498762   2.049982   2.448548   2.619759
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.478103   0.000000
    13  Cu   5.027770   3.480234   0.000000
    14  Cl   6.682389   5.069425   2.247858   0.000000
    15  O    5.842255   3.577327   2.386455   3.495680   0.000000
    16  O    5.018616   4.613361   2.351432   3.435039   4.696884
    17  H    5.721416   5.328498   2.875571   3.294249   5.254775
    18  H    5.347916   5.140016   2.946963   4.197244   5.153618
    19  H    6.763685   4.487450   3.047502   3.810013   0.937379
    20  H    5.474060   3.206063   2.915196   4.343638   0.946487
    21  N    6.972546   5.671796   4.002631   5.711760   3.766047
    22  C    7.654680   6.286296   3.306180   4.216736   3.904313
    23  O    6.612107   5.206820   2.113758   3.286558   3.095736
    24  O    8.649165   7.366511   4.127242   4.490039   4.958561
    25  H    9.432891   8.165717   5.025400   5.411531   5.654254
    26  H    7.345018   5.933282   4.688705   6.380259   3.949535
    27  H    6.864619   5.915822   4.433392   6.280298   4.555317
    28  H    6.094192   4.686060   3.094583   4.954636   2.921284
    29  C    2.858001   2.071154   2.794617   4.938111   3.555734
    30  N    3.441433   2.081553   2.046063   3.270039   3.328918
    31  O    4.040932   2.899815   2.033895   4.281699   2.909879
    32  O    2.791466   2.782849   4.031102   6.215300   4.556186
    33  H    2.091235   2.713920   4.680234   6.769045   5.181588
    34  H    3.883222   2.205198   2.602330   3.278408   3.341246
    35  H    3.561972   2.863684   2.490210   3.348048   4.214065
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954903   0.000000
    18  H    0.952233   1.524471   0.000000
    19  H    5.333666   5.831393   5.735600   0.000000
    20  H    5.082060   5.753830   5.467889   1.513718   0.000000
    21  N    4.996634   5.711514   4.726134   3.755178   3.675556
    22  C    4.028747   4.391277   3.851413   3.812926   4.372542
    23  O    3.084813   3.526745   3.110600   3.244843   3.614037
    24  O    4.454735   4.565806   4.236430   4.800678   5.538696
    25  H    5.323143   5.445154   5.010720   5.400417   6.177883
    26  H    5.901935   6.641944   5.677450   3.823774   3.692925
    27  H    4.982329   5.738094   4.545084   4.667931   4.399077
    28  H    4.300311   5.060111   4.176140   3.101194   2.828336
    29  C    3.394459   4.300203   3.598084   4.398773   3.244374
    30  N    2.971698   3.487441   3.739086   4.220554   3.513933
    31  O    2.933166   3.832641   3.062719   3.639776   2.788809
    32  O    4.331874   5.268252   4.317287   5.329543   4.058262
    33  H    4.887469   5.784190   4.939928   6.000478   4.641599
    34  H    3.840328   4.223852   4.664351   4.191515   3.565733
    35  H    2.588930   2.934400   3.430655   5.065711   4.476213
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.433803   0.000000
    23  O    2.657691   1.196047   0.000000
    24  O    3.619417   1.296474   2.162578   0.000000
    25  H    3.836593   1.900230   2.980616   0.958773   0.000000
    26  H    1.014324   3.277896   3.520128   4.431829   4.550508
    27  H    1.017507   2.910578   3.140574   3.973193   4.134258
    28  H    1.023691   2.458404   2.195707   3.746852   4.194950
    29  C    4.155958   4.896865   3.931092   5.994320   6.723907
    30  N    5.523520   5.299199   4.108931   6.135850   7.037535
    31  O    3.130110   3.682848   2.743151   4.803643   5.523691
    32  O    4.428166   5.633895   4.834145   6.766239   7.393248
    33  H    5.368219   6.555448   5.705368   7.672515   8.323800
    34  H    6.141025   5.881452   4.700436   6.697727   7.605688
    35  H    6.121622   5.645367   4.463536   6.330698   7.257463
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.634285   0.000000
    28  H    1.652027   1.636235   0.000000
    29  C    4.608772   4.161334   3.248892   0.000000
    30  N    6.075345   5.812142   4.520248   2.415949   0.000000
    31  O    3.719049   3.250493   2.189552   1.217380   2.633517
    32  O    4.749914   4.204524   3.703431   1.296770   3.632015
    33  H    5.638277   5.141537   4.632552   1.895416   3.874369
    34  H    6.604108   6.542593   5.126268   3.202029   1.008075
    35  H    6.774309   6.317424   5.160019   2.979690   1.010355
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160878   0.000000
    33  H    2.983849   0.957571   0.000000
    34  H    3.432296   4.375219   4.527681   0.000000
    35  H    3.211367   4.107545   4.286045   1.617804   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.97D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.590675   -1.485915   -0.349730
      2          6           0        3.374337   -0.910833    0.357411
      3          1           0        4.963229   -2.341040    0.205659
      4          1           0        5.397584   -0.760623   -0.375945
      5          1           0        4.359292   -1.796163   -1.362858
      6          1           0        3.647088   -0.556074    1.346696
      7          6           0       -4.206945   -1.150274   -0.612510
      8          6           0       -2.987067   -0.859979    0.256026
      9          1           0       -3.998570   -0.961228   -1.664294
     10          1           0       -5.024528   -0.507513   -0.297252
     11          1           0       -4.553403   -2.172706   -0.499190
     12          1           0       -3.221594   -1.099614    1.294062
     13         29           0       -0.538035    0.786684    0.131127
     14         17           0       -0.434126    3.023354    0.329573
     15          8           0       -0.095890    0.234912    2.410431
     16          8           0       -0.833961    0.735206   -2.201041
     17          1           0       -0.803668    1.594829   -2.615734
     18          1           0       -0.295517    0.162822   -2.738815
     19          1           0        0.670408    0.444825    2.907827
     20          1           0       -0.363361   -0.635064    2.670121
     21          7           0        2.335193   -1.966848    0.559703
     22          6           0        2.697296    0.274412   -0.317244
     23          8           0        1.515895    0.436575   -0.224918
     24          8           0        3.426846    1.130184   -0.962423
     25          1           0        4.353443    0.889931   -1.016664
     26          1           0        2.537642   -2.523373    1.383201
     27          1           0        2.292219   -2.606531   -0.230410
     28          1           0        1.398183   -1.567889    0.663562
     29          6           0       -1.768590   -1.716093   -0.046986
     30          7           0       -2.568984    0.549515    0.204411
     31          8           0       -0.649434   -1.237114   -0.037858
     32          8           0       -1.894763   -2.989088   -0.259532
     33          1           0       -2.803543   -3.290751   -0.251742
     34          1           0       -2.988622    1.067717    0.960444
     35          1           0       -2.894346    0.975600   -0.651981
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4989437      0.2812575      0.2188265
 Leave Link  202 at Tue Mar  9 21:59:12 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.0277358507 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2674
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.73D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.32%
 GePol: Cavity surface area                          =    354.614 Ang**2
 GePol: Cavity volume                                =    367.784 Ang**3
 Leave Link  301 at Tue Mar  9 21:59:13 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.02D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 21:59:15 2021, MaxMem=   805306368 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 21:59:16 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000601    0.001109    0.000442 Ang=   0.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77492777340    
 Leave Link  401 at Tue Mar  9 21:59:42 2021, MaxMem=   805306368 cpu:        53.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21450828.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.33D-15 for   2673.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.02D-15 for   1918   1026.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.55D-15 for   2673.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.11D-11 for   2230   2186.
 E= -2901.18575044091    
 DIIS: error= 7.64D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18575044091     IErMin= 1 ErrMin= 7.64D-04
 ErrMax= 7.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-03 BMatP= 9.44D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=4.21D-04 MaxDP=4.44D-02              OVMax= 8.46D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.13D-04    CP:  1.01D+00
 E= -2901.18846160025     Delta-E=       -0.002711159339 Rises=F Damp=F
 DIIS: error= 2.99D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18846160025     IErMin= 2 ErrMin= 2.99D-04
 ErrMax= 2.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-04 BMatP= 9.44D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03
 Coeff-Com: -0.556D-02 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.554D-02 0.101D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.20D-05 MaxDP=8.95D-03 DE=-2.71D-03 OVMax= 3.58D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.75D-05    CP:  1.01D+00  1.06D+00
 E= -2901.18854442644     Delta-E=       -0.000082826188 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18854442644     IErMin= 3 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-04 BMatP= 5.45D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
 Coeff-Com: -0.544D-01 0.496D+00 0.559D+00
 Coeff-En:   0.000D+00 0.128D+00 0.872D+00
 Coeff:     -0.542D-01 0.495D+00 0.560D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.38D-05 MaxDP=3.45D-03 DE=-8.28D-05 OVMax= 1.57D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.84D-05    CP:  1.01D+00  1.07D+00  7.74D-01
 E= -2901.18861614792     Delta-E=       -0.000071721477 Rises=F Damp=F
 DIIS: error= 6.03D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18861614792     IErMin= 4 ErrMin= 6.03D-05
 ErrMax= 6.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 4.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-01 0.654D-01 0.164D+00 0.786D+00
 Coeff:     -0.154D-01 0.654D-01 0.164D+00 0.786D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.26D-06 MaxDP=7.58D-04 DE=-7.17D-05 OVMax= 4.43D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.82D-06    CP:  1.01D+00  1.08D+00  8.05D-01  1.04D+00
 E= -2901.18861887344     Delta-E=       -0.000002725528 Rises=F Damp=F
 DIIS: error= 3.45D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18861887344     IErMin= 5 ErrMin= 3.45D-05
 ErrMax= 3.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.990D-03-0.254D-01 0.153D-01 0.381D+00 0.630D+00
 Coeff:     -0.990D-03-0.254D-01 0.153D-01 0.381D+00 0.630D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=4.80D-04 DE=-2.73D-06 OVMax= 3.15D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  1.01D+00  1.08D+00  8.17D-01  1.09D+00  9.69D-01
 E= -2901.18861977094     Delta-E=       -0.000000897496 Rises=F Damp=F
 DIIS: error= 3.02D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18861977094     IErMin= 6 ErrMin= 3.02D-05
 ErrMax= 3.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-07 BMatP= 3.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-02-0.206D-01-0.151D-01 0.547D-01 0.292D+00 0.687D+00
 Coeff:      0.161D-02-0.206D-01-0.151D-01 0.547D-01 0.292D+00 0.687D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=1.46D-04 DE=-8.97D-07 OVMax= 2.32D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.01D+00  1.08D+00  8.24D-01  1.11D+00  1.02D+00
                    CP:  1.09D+00
 E= -2901.18862011040     Delta-E=       -0.000000339461 Rises=F Damp=F
 DIIS: error= 2.97D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18862011040     IErMin= 7 ErrMin= 2.97D-05
 ErrMax= 2.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 6.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.870D-03-0.438D-02-0.916D-02-0.477D-01 0.237D-01 0.267D+00
 Coeff-Com:  0.770D+00
 Coeff:      0.870D-03-0.438D-02-0.916D-02-0.477D-01 0.237D-01 0.267D+00
 Coeff:      0.770D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.89D-07 MaxDP=7.05D-05 DE=-3.39D-07 OVMax= 2.49D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.01D-07    CP:  1.01D+00  1.08D+00  8.27D-01  1.12D+00  1.08D+00
                    CP:  1.24D+00  1.51D+00
 E= -2901.18862038935     Delta-E=       -0.000000278947 Rises=F Damp=F
 DIIS: error= 2.75D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18862038935     IErMin= 8 ErrMin= 2.75D-05
 ErrMax= 2.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-03 0.701D-02 0.350D-02-0.376D-01-0.103D+00-0.188D+00
 Coeff-Com:  0.294D+00 0.102D+01
 Coeff:     -0.364D-03 0.701D-02 0.350D-02-0.376D-01-0.103D+00-0.188D+00
 Coeff:      0.294D+00 0.102D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.03D-04 DE=-2.79D-07 OVMax= 3.29D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.19D-07    CP:  1.01D+00  1.08D+00  8.26D-01  1.13D+00  1.14D+00
                    CP:  1.42D+00  2.17D+00  1.92D+00
 E= -2901.18862074438     Delta-E=       -0.000000355038 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18862074438     IErMin= 9 ErrMin= 2.50D-05
 ErrMax= 2.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.817D-03 0.598D-02 0.856D-02 0.308D-01-0.547D-01-0.282D+00
 Coeff-Com: -0.615D+00 0.420D+00 0.149D+01
 Coeff:     -0.817D-03 0.598D-02 0.856D-02 0.308D-01-0.547D-01-0.282D+00
 Coeff:     -0.615D+00 0.420D+00 0.149D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=1.90D-04 DE=-3.55D-07 OVMax= 5.90D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.31D-07    CP:  1.01D+00  1.08D+00  8.28D-01  1.13D+00  1.22D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  2.38D+00
 E= -2901.18862130128     Delta-E=       -0.000000556895 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18862130128     IErMin=10 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 1.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-03-0.118D-01-0.526D-02 0.747D-01 0.172D+00 0.312D+00
 Coeff-Com: -0.627D+00-0.178D+01 0.138D+00 0.272D+01
 Coeff:      0.464D-03-0.118D-01-0.526D-02 0.747D-01 0.172D+00 0.312D+00
 Coeff:     -0.627D+00-0.178D+01 0.138D+00 0.272D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.83D-06 MaxDP=5.07D-04 DE=-5.57D-07 OVMax= 1.50D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.32D-06    CP:  1.01D+00  1.08D+00  8.29D-01  1.15D+00  1.37D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18862224308     Delta-E=       -0.000000941803 Rises=F Damp=F
 DIIS: error= 9.37D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18862224308     IErMin=11 ErrMin= 9.37D-06
 ErrMax= 9.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 9.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.524D-03-0.733D-02-0.555D-02 0.165D-01 0.898D-01 0.242D+00
 Coeff-Com:  0.212D-01-0.857D+00-0.590D+00 0.102D+01 0.107D+01
 Coeff:      0.524D-03-0.733D-02-0.555D-02 0.165D-01 0.898D-01 0.242D+00
 Coeff:      0.212D-01-0.857D+00-0.590D+00 0.102D+01 0.107D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=2.60D-04 DE=-9.42D-07 OVMax= 7.40D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.50D-07    CP:  1.01D+00  1.08D+00  8.28D-01  1.16D+00  1.44D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00
 E= -2901.18862243703     Delta-E=       -0.000000193951 Rises=F Damp=F
 DIIS: error= 4.73D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18862243703     IErMin=12 ErrMin= 4.73D-06
 ErrMax= 4.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-09 BMatP= 2.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.747D-04 0.434D-03-0.537D-03-0.136D-01-0.151D-01 0.883D-02
 Coeff-Com:  0.164D+00 0.209D+00-0.301D+00-0.372D+00 0.443D+00 0.877D+00
 Coeff:      0.747D-04 0.434D-03-0.537D-03-0.136D-01-0.151D-01 0.883D-02
 Coeff:      0.164D+00 0.209D+00-0.301D+00-0.372D+00 0.443D+00 0.877D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.99D-07 MaxDP=9.26D-05 DE=-1.94D-07 OVMax= 2.50D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.84D-07    CP:  1.01D+00  1.08D+00  8.28D-01  1.16D+00  1.46D+00
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.41D+00
 E= -2901.18862246459     Delta-E=       -0.000000027554 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18862246459     IErMin=13 ErrMin= 3.32D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 9.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-03 0.202D-02 0.113D-02-0.938D-02-0.298D-01-0.525D-01
 Coeff-Com:  0.425D-01 0.321D+00 0.868D-02-0.385D+00-0.103D+00 0.334D+00
 Coeff-Com:  0.871D+00
 Coeff:     -0.100D-03 0.202D-02 0.113D-02-0.938D-02-0.298D-01-0.525D-01
 Coeff:      0.425D-01 0.321D+00 0.868D-02-0.385D+00-0.103D+00 0.334D+00
 Coeff:      0.871D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.57D-07 MaxDP=3.41D-05 DE=-2.76D-08 OVMax= 8.71D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.04D-07    CP:  1.01D+00  1.08D+00  8.28D-01  1.16D+00  1.46D+00
                    CP:  2.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00  1.59D+00  1.28D+00
 E= -2901.18862247205     Delta-E=       -0.000000007459 Rises=F Damp=F
 DIIS: error= 3.00D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18862247205     IErMin=14 ErrMin= 3.00D-06
 ErrMax= 3.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 3.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.588D-04 0.455D-03 0.487D-03 0.203D-02-0.319D-02-0.156D-01
 Coeff-Com: -0.455D-01 0.202D-01 0.951D-01 0.323D-01-0.180D+00-0.237D+00
 Coeff-Com:  0.198D+00 0.113D+01
 Coeff:     -0.588D-04 0.455D-03 0.487D-03 0.203D-02-0.319D-02-0.156D-01
 Coeff:     -0.455D-01 0.202D-01 0.951D-01 0.323D-01-0.180D+00-0.237D+00
 Coeff:      0.198D+00 0.113D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=2.57D-05 DE=-7.46D-09 OVMax= 6.43D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.08D-08    CP:  1.01D+00  1.08D+00  8.28D-01  1.16D+00  1.47D+00
                    CP:  2.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.68D+00  1.70D+00  1.80D+00
 E= -2901.18862247822     Delta-E=       -0.000000006176 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18862247822     IErMin=15 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 2.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.191D-02-0.112D-02 0.839D-02 0.281D-01 0.481D-01
 Coeff-Com: -0.353D-01-0.303D+00-0.656D-02 0.352D+00 0.102D+00-0.304D+00
 Coeff-Com: -0.750D+00-0.160D-01 0.188D+01
 Coeff:      0.101D-03-0.191D-02-0.112D-02 0.839D-02 0.281D-01 0.481D-01
 Coeff:     -0.353D-01-0.303D+00-0.656D-02 0.352D+00 0.102D+00-0.304D+00
 Coeff:     -0.750D+00-0.160D-01 0.188D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=4.20D-05 DE=-6.18D-09 OVMax= 1.04D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.98D-08    CP:  1.01D+00  1.08D+00  8.28D-01  1.16D+00  1.47D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.81D+00  2.25D+00  3.00D+00  2.67D+00
 E= -2901.18862248694     Delta-E=       -0.000000008713 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18862248694     IErMin=16 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 1.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.653D-04-0.727D-03-0.567D-03-0.670D-04 0.851D-02 0.207D-01
 Coeff-Com:  0.322D-01-0.762D-01-0.672D-01 0.287D-01 0.164D+00 0.131D+00
 Coeff-Com: -0.265D+00-0.964D+00 0.284D+00 0.170D+01
 Coeff:      0.653D-04-0.727D-03-0.567D-03-0.670D-04 0.851D-02 0.207D-01
 Coeff:      0.322D-01-0.762D-01-0.672D-01 0.287D-01 0.164D+00 0.131D+00
 Coeff:     -0.265D+00-0.964D+00 0.284D+00 0.170D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=4.87D-05 DE=-8.71D-09 OVMax= 1.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.95D-07    CP:  1.01D+00  1.08D+00  8.29D-01  1.16D+00  1.48D+00
                    CP:  2.71D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00  1.93D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  2.81D+00
 E= -2901.18862249418     Delta-E=       -0.000000007243 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18862249418     IErMin=17 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 1.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.419D-04 0.103D-02 0.532D-03-0.603D-02-0.163D-01-0.262D-01
 Coeff-Com:  0.376D-01 0.181D+00-0.147D-01-0.243D+00-0.765D-02 0.276D+00
 Coeff-Com:  0.465D+00-0.401D+00-0.135D+01 0.784D+00 0.132D+01
 Coeff:     -0.419D-04 0.103D-02 0.532D-03-0.603D-02-0.163D-01-0.262D-01
 Coeff:      0.376D-01 0.181D+00-0.147D-01-0.243D+00-0.765D-02 0.276D+00
 Coeff:      0.465D+00-0.401D+00-0.135D+01 0.784D+00 0.132D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.01D-07 MaxDP=4.44D-05 DE=-7.24D-09 OVMax= 1.09D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.01D+00  1.08D+00  8.29D-01  1.16D+00  1.48D+00
                    CP:  2.72D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  2.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00
 E= -2901.18862249767     Delta-E=       -0.000000003489 Rises=F Damp=F
 DIIS: error= 4.76D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18862249767     IErMin=18 ErrMin= 4.76D-07
 ErrMax= 4.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-04 0.201D-03 0.144D-03 0.942D-04-0.221D-02-0.556D-02
 Coeff-Com: -0.947D-02 0.201D-01 0.183D-01-0.274D-02-0.496D-01-0.495D-01
 Coeff-Com:  0.674D-01 0.331D+00-0.812D-01-0.543D+00-0.537D-01 0.136D+01
 Coeff:     -0.189D-04 0.201D-03 0.144D-03 0.942D-04-0.221D-02-0.556D-02
 Coeff:     -0.947D-02 0.201D-01 0.183D-01-0.274D-02-0.496D-01-0.495D-01
 Coeff:      0.674D-01 0.331D+00-0.812D-01-0.543D+00-0.537D-01 0.136D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.70D-05 DE=-3.49D-09 OVMax= 4.27D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.86D-08    CP:  1.01D+00  1.08D+00  8.28D-01  1.16D+00  1.48D+00
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  2.06D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.31D+00  1.46D+00
 E= -2901.18862249821     Delta-E=       -0.000000000545 Rises=F Damp=F
 DIIS: error= 2.22D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18862249821     IErMin=19 ErrMin= 2.22D-07
 ErrMax= 2.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 1.08D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-05-0.174D-03-0.731D-04 0.148D-02 0.311D-02 0.430D-02
 Coeff-Com: -0.129D-01-0.354D-01 0.932D-02 0.580D-01-0.163D-01-0.847D-01
 Coeff-Com: -0.872D-01 0.216D+00 0.305D+00-0.395D+00-0.350D+00 0.519D+00
 Coeff-Com:  0.866D+00
 Coeff:      0.345D-05-0.174D-03-0.731D-04 0.148D-02 0.311D-02 0.430D-02
 Coeff:     -0.129D-01-0.354D-01 0.932D-02 0.580D-01-0.163D-01-0.847D-01
 Coeff:     -0.872D-01 0.216D+00 0.305D+00-0.395D+00-0.350D+00 0.519D+00
 Coeff:      0.866D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.69D-08 MaxDP=4.69D-06 DE=-5.45D-10 OVMax= 1.23D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.01D+00  1.08D+00  8.29D-01  1.16D+00  1.48D+00
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  2.07D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.40D+00  1.60D+00  1.40D+00
 E= -2901.18862249822     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.83D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18862249822     IErMin=20 ErrMin= 1.83D-07
 ErrMax= 1.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 4.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-05-0.622D-04-0.376D-04 0.298D-05 0.676D-03 0.184D-02
 Coeff-Com:  0.212D-02-0.621D-02-0.673D-02 0.291D-02 0.161D-01 0.140D-01
 Coeff-Com: -0.247D-01-0.104D+00 0.478D-01 0.154D+00 0.458D-02-0.452D+00
 Coeff-Com:  0.778D-01 0.127D+01
 Coeff:      0.535D-05-0.622D-04-0.376D-04 0.298D-05 0.676D-03 0.184D-02
 Coeff:      0.212D-02-0.621D-02-0.673D-02 0.291D-02 0.161D-01 0.140D-01
 Coeff:     -0.247D-01-0.104D+00 0.478D-01 0.154D+00 0.458D-02-0.452D+00
 Coeff:      0.778D-01 0.127D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.73D-06 DE=-6.37D-12 OVMax= 6.42D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18862249828     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18862249828     IErMin=20 ErrMin= 1.72D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-12 BMatP= 1.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-04 0.117D-04-0.432D-03-0.927D-03-0.858D-03 0.332D-02
 Coeff-Com:  0.110D-01-0.404D-02-0.162D-01 0.528D-02 0.250D-01 0.215D-01
 Coeff-Com: -0.659D-01-0.835D-01 0.121D+00 0.996D-01-0.167D+00-0.245D+00
 Coeff-Com:  0.538D-01 0.124D+01
 Coeff:      0.435D-04 0.117D-04-0.432D-03-0.927D-03-0.858D-03 0.332D-02
 Coeff:      0.110D-01-0.404D-02-0.162D-01 0.528D-02 0.250D-01 0.215D-01
 Coeff:     -0.659D-01-0.835D-01 0.121D+00 0.996D-01-0.167D+00-0.245D+00
 Coeff:      0.538D-01 0.124D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=8.80D-07 DE=-6.55D-11 OVMax= 3.76D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00
 E= -2901.18862249825     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18862249828     IErMin=20 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-12 BMatP= 7.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.686D-05 0.209D-04-0.634D-04-0.934D-04-0.636D-03 0.762D-03
 Coeff-Com:  0.118D-02 0.181D-03-0.365D-02-0.311D-02 0.682D-02 0.296D-01
 Coeff-Com: -0.249D-01-0.398D-01 0.121D-01 0.156D+00-0.920D-01-0.540D+00
 Coeff-Com:  0.339D+00 0.116D+01
 Coeff:     -0.686D-05 0.209D-04-0.634D-04-0.934D-04-0.636D-03 0.762D-03
 Coeff:      0.118D-02 0.181D-03-0.365D-02-0.311D-02 0.682D-02 0.296D-01
 Coeff:     -0.249D-01-0.398D-01 0.121D-01 0.156D+00-0.920D-01-0.540D+00
 Coeff:      0.339D+00 0.116D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.18D-09 MaxDP=8.28D-07 DE= 3.18D-11 OVMax= 3.24D-06

 Error on total polarization charges =  0.01215
 SCF Done:  E(UBHandHLYP) =  -2901.18862250     A.U. after   22 cycles
            NFock= 22  Conv=0.82D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896912265211D+03 PE=-1.078755662348D+04 EE= 3.022427999920D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 22:49:34 2021, MaxMem=   805306368 cpu:      6653.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Tue Mar  9 22:49:47 2021, MaxMem=   805306368 cpu:        42.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 22:49:47 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 22:52:28 2021, MaxMem=   805306368 cpu:       574.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.76326358D+00-7.53121596D+00 7.46425248D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000338    0.000281940    0.001456155
      2        6          -0.001524794    0.000121055   -0.000791790
      3        1           0.001445758   -0.000912494   -0.000781580
      4        1           0.000422723    0.000855005    0.000400286
      5        1           0.000205733   -0.000056193    0.000193838
      6        1          -0.000278014   -0.000022156   -0.000273221
      7        6           0.000588374   -0.000758285   -0.000669662
      8        6           0.000391211    0.001397829    0.000492337
      9        1          -0.000457874    0.000899128    0.002817235
     10        1          -0.002471769   -0.000445622   -0.000594646
     11        1           0.000042056   -0.000672304   -0.000248663
     12        1           0.000242941   -0.000504787   -0.001871050
     13       29          -0.002003122   -0.001043215   -0.000100539
     14       17          -0.000039268    0.000285064    0.000048313
     15        8           0.013238555    0.005521159   -0.015815465
     16        8           0.001995971   -0.001298460    0.001744421
     17        1          -0.000570927    0.000308496   -0.000070011
     18        1          -0.001393447    0.000355002   -0.001512786
     19        1          -0.010041171   -0.011835055    0.010211983
     20        1          -0.003014785    0.006125055    0.005003278
     21        7           0.002024357    0.000905098   -0.001213022
     22        6          -0.005998997   -0.000695525   -0.001437138
     23        8           0.008187902    0.005909298    0.002562565
     24        8          -0.003279172   -0.004059022   -0.000914111
     25        1           0.001506282    0.000122576    0.000373224
     26        1           0.000351742    0.000040761   -0.000103737
     27        1           0.000639114   -0.000967691    0.001156726
     28        1          -0.002824758   -0.000691575   -0.000767484
     29        6           0.001239108    0.001482610   -0.000491200
     30        7           0.000798612    0.000744462    0.000179876
     31        8          -0.000004417   -0.000771662    0.000319602
     32        8           0.001267450   -0.000961006    0.000625770
     33        1           0.000030099    0.000081940   -0.000001605
     34        1          -0.000337904    0.000000789   -0.000358908
     35        1          -0.000377907    0.000257784    0.000431009
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015815465 RMS     0.003281001
 Leave Link  716 at Tue Mar  9 22:52:28 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  37 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37
 DE= -1.47D-06 DEPred=-1.59D-03 R= 9.21D-04
 Trust test= 9.21D-04 RLast= 3.44D-01 DXMaxT set to 2.12D-01
 ITU= -1  0  0  0  1  0 -1  0  0  1  0  0  0 -1  0  0  0  0  1  0
 ITU=  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---    0.00024   0.00075   0.00110   0.00151   0.00159
     Eigenvalues ---    0.00206   0.00267   0.00282   0.00364   0.00400
     Eigenvalues ---    0.00408   0.00428   0.00447   0.00501   0.00596
     Eigenvalues ---    0.00632   0.00765   0.00831   0.00987   0.01134
     Eigenvalues ---    0.01251   0.01508   0.01632   0.01788   0.01872
     Eigenvalues ---    0.02050   0.02427   0.02805   0.02904   0.03130
     Eigenvalues ---    0.03640   0.03930   0.04188   0.04767   0.05021
     Eigenvalues ---    0.05131   0.05505   0.05554   0.05889   0.06566
     Eigenvalues ---    0.07062   0.07200   0.07347   0.07944   0.08553
     Eigenvalues ---    0.08674   0.08813   0.09670   0.09996   0.11248
     Eigenvalues ---    0.11447   0.12095   0.12706   0.13377   0.14640
     Eigenvalues ---    0.15278   0.15541   0.16305   0.17059   0.17222
     Eigenvalues ---    0.17807   0.18399   0.21850   0.22506   0.23210
     Eigenvalues ---    0.24770   0.26283   0.28589   0.28780   0.31346
     Eigenvalues ---    0.31972   0.34227   0.48672   0.52570   0.53551
     Eigenvalues ---    0.54640   0.72200   0.73520   0.80035   0.81653
     Eigenvalues ---    0.83599   0.86948   0.88365   0.90684   0.93652
     Eigenvalues ---    0.94535   0.96751   0.99590   0.99843   1.06269
     Eigenvalues ---    1.11997   1.14881   1.16214   1.24841   1.31333
     Eigenvalues ---    1.32805   1.62974   1.91286   1.98809
 RFO step:  Lambda=-1.61858759D-03 EMin= 2.44651084D-04
 Quartic linear search produced a step of -0.49922.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.282
 TrRot=  0.000414  0.003243  0.001975 -1.095927  0.000455  1.095917
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.76770   0.00000  -0.00886  -0.00103  -0.00966  -7.77736
    Y1       -3.46737   0.00028   0.01608  -0.02005  -0.00034  -3.46771
    Z1       -0.77446   0.00146   0.01902  -0.01081   0.01039  -0.76407
    X2       -5.32232  -0.00152  -0.00117  -0.00784  -0.00850  -5.33082
    Y2       -2.98306   0.00012  -0.00234   0.01020   0.01089  -2.97217
    Z2        0.65230  -0.00079   0.00245  -0.00994  -0.00561   0.64669
    X3       -9.30727   0.00145   0.00501  -0.00403   0.00140  -9.30587
    Y3       -2.46962  -0.00091   0.02118  -0.00373   0.02073  -2.44889
    Z3        0.14352  -0.00078   0.03169  -0.03625  -0.00164   0.14188
    X4       -8.25364   0.00042  -0.02206   0.00758  -0.01427  -8.26790
    Y4       -5.45923   0.00086   0.02116  -0.02246   0.00230  -5.45693
    Z4       -0.72443   0.00040   0.01677   0.03163   0.04989  -0.67454
    X5       -7.64558   0.00021  -0.01497  -0.00023  -0.01538  -7.66096
    Y5       -2.85566  -0.00006   0.02289  -0.06058  -0.03326  -2.88893
    Z5       -2.72670   0.00019   0.02298  -0.02650  -0.00112  -2.72783
    X6       -5.45955  -0.00028   0.01042  -0.00901   0.00231  -5.45724
    Y6       -3.71090  -0.00002  -0.01299   0.02596   0.01523  -3.69567
    Z6        2.56579  -0.00027  -0.00085  -0.00371  -0.00295   2.56284
    X7        6.33825   0.00059  -0.00303   0.00217  -0.00063   6.33762
    Y7        5.36023  -0.00076   0.01204  -0.00868   0.00700   5.36724
    Z7       -1.14617  -0.00067   0.01090  -0.01858  -0.00486  -1.15103
    X8        4.66567   0.00039  -0.00737   0.00873   0.00191   4.66758
    Y8        3.70880   0.00140   0.00024   0.00421   0.00744   3.71624
    Z8        0.52240   0.00049  -0.00667  -0.00096  -0.00512   0.51728
    X9        6.30824  -0.00046   0.02083  -0.02149  -0.00084   6.30739
    Y9        4.72173   0.00090   0.01684  -0.01037   0.01091   4.73265
    Z9       -3.10183   0.00282   0.01088  -0.01662  -0.00315  -3.10498
   X10        8.26851  -0.00247  -0.01449   0.00992  -0.00419   8.26432
   Y10        5.26855  -0.00045   0.02261  -0.02298   0.00297   5.27152
   Z10       -0.45118  -0.00059   0.03182  -0.03773  -0.00353  -0.45471
   X11        5.78230   0.00004  -0.01346   0.01501   0.00182   5.78412
   Y11        7.33357  -0.00067   0.00818  -0.00476   0.00705   7.34062
   Z11       -1.07950  -0.00025   0.00727  -0.01467  -0.00366  -1.08316
   X12        4.68397   0.00024  -0.02473   0.02261  -0.00115   4.68282
   Y12        4.45230  -0.00050  -0.00360   0.01096   0.00958   4.46187
   Z12        2.44496  -0.00187  -0.00548  -0.00522  -0.00789   2.43707
   X13        2.60553  -0.00200  -0.01235   0.00014  -0.01170   2.59383
   Y13       -1.47894  -0.00104  -0.01405   0.01097  -0.00006  -1.47900
   Z13        0.50760  -0.00010  -0.00039   0.00627   0.00671   0.51431
   X14        4.80210  -0.00004   0.00116   0.00470   0.00647   4.80857
   Y14       -5.04662   0.00029  -0.00510   0.00704   0.00465  -5.04198
   Z14        1.20819   0.00005   0.00307  -0.01069  -0.00868   1.19950
   X15        1.12526   0.01324  -0.01099   0.01189   0.00228   1.12754
   Y15       -0.82709   0.00552   0.00055  -0.03070  -0.02882  -0.85590
   Z15        4.71732  -0.01582  -0.02596  -0.01371  -0.03828   4.67904
   X16        3.22145   0.00200   0.02743  -0.00880   0.01822   3.23967
   Y16       -1.35426  -0.00130  -0.01158  -0.00742  -0.01422  -1.36849
   Z16       -3.89130   0.00174   0.00895   0.00245   0.01215  -3.87916
   X17        4.12469  -0.00057   0.02677  -0.00281   0.02341   4.14810
   Y17       -2.77220   0.00031  -0.00846  -0.00931  -0.01273  -2.78492
   Z17       -4.54695  -0.00007   0.00143   0.01527   0.01668  -4.53027
   X18        1.82140  -0.00139   0.02890  -0.00417   0.02409   1.84549
   Y18       -1.10030   0.00036  -0.01613  -0.00480  -0.01568  -1.11598
   Z18       -4.99286  -0.00151  -0.00207  -0.00881  -0.00974  -5.00260
   X19        0.10818  -0.01004  -0.00279   0.04925   0.04804   0.15622
   Y19       -1.91295  -0.01184  -0.01776  -0.07860  -0.09543  -2.00838
   Z19        5.67870   0.01021   0.00904   0.02260   0.03277   5.71147
   X20        0.59495  -0.00301  -0.03478  -0.01478  -0.04808   0.54687
   Y20        0.84183   0.00613   0.00708  -0.03197  -0.02371   0.81813
   Z20        5.08142   0.00500  -0.01669   0.02460   0.01010   5.09152
   X21       -4.84122   0.00202   0.01317  -0.02089  -0.00713  -4.84835
   Y21       -0.20858   0.00091  -0.00733   0.01468   0.01029  -0.19829
   Z21        0.88752  -0.00121   0.01803  -0.03481  -0.01387   0.87365
   X22       -2.94626  -0.00600  -0.00344  -0.00298  -0.00614  -2.95240
   Y22       -4.18363  -0.00070  -0.00013   0.00754   0.01086  -4.17277
   Z22       -0.43946  -0.00144  -0.01239   0.00886  -0.00263  -0.44209
   X23       -0.93905   0.00819   0.00725  -0.00837  -0.00078  -0.93983
   Y23       -3.16556   0.00591  -0.00250   0.01668   0.01752  -3.14804
   Z23       -0.23180   0.00256   0.01882   0.00726   0.02698  -0.20483
   X24       -3.11743  -0.00328  -0.00585   0.00593   0.00011  -3.11732
   Y24       -6.36793  -0.00406   0.00978  -0.00509   0.00859  -6.35934
   Z24       -1.53581  -0.00091  -0.04090   0.03645  -0.00440  -1.54021
   X25       -4.81349   0.00151  -0.00774   0.00764  -0.00011  -4.81360
   Y25       -6.98840   0.00012   0.01244  -0.00553   0.01089  -6.97751
   Z25       -1.68101   0.00037  -0.04215   0.03373  -0.00827  -1.68928
   X26       -5.82215   0.00035   0.01654  -0.01021   0.00723  -5.81492
   Y26        0.53711   0.00004  -0.00564   0.01666   0.01337   0.55048
   Z26        2.35579  -0.00010   0.01788  -0.02929  -0.00800   2.34779
   X27       -5.38306   0.00064   0.03239  -0.04634  -0.01367  -5.39673
   Y27        0.74071  -0.00097   0.00010   0.00258   0.00626   0.74698
   Z27       -0.69440   0.00116   0.02189  -0.03632  -0.01103  -0.70543
   X28       -2.96473  -0.00282   0.00984  -0.01994  -0.00945  -2.97418
   Y28        0.18184  -0.00069  -0.02904   0.02660   0.00038   0.18223
   Z28        1.14953  -0.00077   0.02973  -0.05675  -0.02435   1.12518
   X29        1.88216   0.00124  -0.00335   0.00674   0.00380   1.88596
   Y29        3.70641   0.00148  -0.01081   0.01132   0.00381   3.71021
   Z29       -0.18415  -0.00049  -0.02460   0.01658  -0.00494  -0.18909
   X30        5.51560   0.00080   0.00187   0.00194   0.00436   5.51996
   Y30        1.06405   0.00074   0.00504   0.00282   0.01079   1.07484
   Z30        0.62806   0.00018  -0.00258   0.00282   0.00150   0.62956
   X31        0.64418   0.00000  -0.00178   0.00516   0.00379   0.64797
   Y31        1.76896  -0.00077  -0.01339   0.01404   0.00393   1.77289
   Z31       -0.10624   0.00032  -0.02085   0.01374  -0.00455  -0.11079
   X32        0.74549   0.00127  -0.00497   0.00619   0.00153   0.74702
   Y32        5.79685  -0.00096  -0.01732   0.01693   0.00315   5.80000
   Z32       -0.76998   0.00063  -0.04168   0.03449  -0.00303  -0.77300
   X33        1.84213   0.00003  -0.00773   0.00447  -0.00294   1.83919
   Y33        7.23607   0.00008  -0.01484   0.01676   0.00547   7.24154
   Z33       -0.79181   0.00000  -0.04316   0.04099   0.00236  -0.78946
   X34        6.65317  -0.00034  -0.00432  -0.00036  -0.00382   6.64935
   Y34        0.79307   0.00000   0.00981  -0.00043   0.01169   0.80476
   Z34        2.13188  -0.00036   0.00296   0.00148   0.00535   2.13724
   X35        6.55265  -0.00038   0.00866  -0.00124   0.00765   6.56030
   Y35        0.64854   0.00026   0.00699  -0.00205   0.00849   0.65703
   Z35       -0.92025   0.00043   0.00082   0.00473   0.00643  -0.91382
         Item               Value     Threshold  Converged?
 Maximum Force            0.015815     0.000450     NO 
 RMS     Force            0.003281     0.000300     NO 
 Maximum Displacement     0.095430     0.001800     NO 
 RMS     Displacement     0.016955     0.001200     NO 
 Predicted change in Energy=-1.340565D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 22:52:28 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.115602   -1.835034   -0.404327
      2          6           0       -2.820948   -1.572807    0.342213
      3          1           0       -4.924455   -1.295899    0.075079
      4          1           0       -4.375187   -2.887683   -0.356950
      5          1           0       -4.054005   -1.528754   -1.443504
      6          1           0       -2.887848   -1.955664    1.356198
      7          6           0        3.353726    2.840219   -0.609101
      8          6           0        2.469977    1.966551    0.273732
      9          1           0        3.337729    2.504409   -1.643087
     10          1           0        4.373291    2.789569   -0.240623
     11          1           0        3.060823    3.884488   -0.573183
     12          1           0        2.478041    2.361121    1.289640
     13         29           0        1.372594   -0.782656    0.272163
     14         17           0        2.544587   -2.668099    0.634749
     15          8           0        0.596668   -0.452925    2.476040
     16          8           0        1.714361   -0.724172   -2.052762
     17          1           0        2.195080   -1.473719   -2.397314
     18          1           0        0.976593   -0.590551   -2.647262
     19          1           0        0.082668   -1.062789    3.022382
     20          1           0        0.289391    0.432933    2.694315
     21          7           0       -2.565635   -0.104929    0.462314
     22          6           0       -1.562344   -2.208136   -0.233946
     23          8           0       -0.497335   -1.665871   -0.108389
     24          8           0       -1.649613   -3.365217   -0.815046
     25          1           0       -2.547246   -3.692341   -0.893926
     26          1           0       -3.077125    0.291303    1.242399
     27          1           0       -2.855827    0.395282   -0.373296
     28          1           0       -1.573869    0.096429    0.595419
     29          6           0        0.998009    1.963361   -0.100063
     30          7           0        2.921036    0.568782    0.333151
     31          8           0        0.342893    0.938172   -0.058629
     32          8           0        0.395307    3.069229   -0.409055
     33          1           0        0.973257    3.832059   -0.417763
     34          1           0        3.518684    0.425861    1.130977
     35          1           0        3.471563    0.347685   -0.483574
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517304   0.000000
     3  H    1.083854   2.138406   0.000000
     4  H    1.085218   2.152530   1.738424   0.000000
     5  H    1.085122   2.170519   1.765786   1.769306   0.000000
     6  H    2.149740   1.085920   2.494860   2.452695   3.062761
     7  C    8.814237   7.648947   9.279216   9.623332   8.640522
     8  C    7.634243   6.365975   8.084595   8.415320   7.597921
     9  H    8.713061   7.648163   9.255167   9.498309   8.422824
    10  H    9.668250   8.433688  10.160650  10.429793   9.545373
    11  H    9.178373   8.075596   9.540510  10.059985   8.982284
    12  H    7.997085   6.667285   8.345412   8.787942   8.078912
    13  Cu   5.628982   4.267909   6.321004   6.153366   5.740048
    14  Cl   6.792039   5.483996   7.614641   6.993923   7.011323
    15  O    5.693174   4.181800   6.079311   6.218779   6.176487
    16  O    6.159531   5.198568   6.994888   6.681254   5.855988
    17  H    6.627764   5.716237   7.538709   7.023588   6.321696
    18  H    5.701750   4.931846   6.536898   6.258106   5.257012
    19  H    5.473953   3.984270   5.814827   5.884096   6.105188
    20  H    5.843734   4.385156   6.085512   6.488066   6.311486
    21  N    2.479259   1.494749   2.670654   3.418975   2.806183
    22  C    2.585993   1.523052   3.497351   2.896377   2.851835
    23  O    3.634288   2.368730   4.446339   4.073370   3.801478
    24  O    2.931083   2.433928   3.974794   2.804754   3.090089
    25  H    2.479725   2.468882   3.511841   2.068135   2.693226
    26  H    2.882959   2.085873   2.700829   3.787985   3.388359
    27  H    2.561700   2.094407   2.709309   3.617538   2.506570
    28  H    3.345212   2.098968   3.665482   4.202298   3.598541
    29  C    6.377256   5.223459   6.762324   7.243607   6.286696
    30  N    7.472380   6.128365   8.068170   8.102977   7.497156
    31  O    5.261973   4.059012   5.723103   6.081648   5.228414
    32  O    6.663341   5.697121   6.898449   7.631849   6.481351
    33  H    7.616601   6.647265   7.830828   8.588625   7.420500
    34  H    8.108707   6.693860   8.681358   8.689459   8.233717
    35  H    7.895290   6.630679   8.573598   8.488529   7.815156
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.112961   0.000000
     8  C    6.727689   1.524369   0.000000
     9  H    8.224705   1.087268   2.171746   0.000000
    10  H    8.819933   1.085290   2.136474   1.766525   0.000000
    11  H    8.556669   1.085164   2.178267   1.768047   1.741268
    12  H    6.887077   2.145128   1.089871   3.059490   2.473307
    13  Cu   4.549994   4.222171   2.960133   4.281907   4.693391
    14  Cl   5.526247   5.704685   4.649288   5.707228   5.822077
    15  O    3.956529   5.288124   3.770055   5.764239   5.670706
    16  O    5.858149   4.180497   3.636415   3.636879   4.764465
    17  H    6.336977   4.811468   4.364116   4.207137   5.250862
    18  H    5.729322   4.644894   4.159468   4.020212   5.362339
    19  H    3.520988   6.254675   4.736161   6.714680   6.625505
    20  H    4.194139   5.108593   3.600855   5.691786   5.553902
    21  N    2.080401   6.697810   5.448301   6.789040   7.551221
    22  C    2.085488   7.056513   5.826265   6.942944   7.759437
    23  O    2.818430   5.948632   4.705895   5.869774   6.602381
    24  O    2.869558   7.973910   6.825262   7.746724   8.630569
    25  H    2.862711   8.807777   7.652386   8.578688   9.504515
    26  H    2.257795   7.161066   5.874957   7.373888   7.996836
    27  H    2.918753   6.677714   5.590324   6.664902   7.616453
    28  H    2.552726   5.767187   4.466938   5.910421   6.581845
    29  C    5.707831   2.564644   1.518691   2.854461   3.477773
    30  N    6.415807   2.496895   1.469947   2.797463   2.714804
    31  O    4.562205   3.603597   2.385899   3.732646   4.439020
    32  O    6.256578   2.974005   2.446703   3.240324   3.991357
    33  H    7.180029   2.585921   2.489670   2.975701   3.560673
    34  H    6.838570   2.980639   2.051434   3.471101   2.863347
    35  H    7.009442   2.498473   2.048758   2.452313   2.614371
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.475963   0.000000
    13  Cu   5.034576   3.484337   0.000000
    14  Cl   6.682963   5.072116   2.249429   0.000000
    15  O    5.846621   3.586916   2.359631   3.477318   0.000000
    16  O    5.024128   4.612362   2.350638   3.419187   4.672565
    17  H    5.726024   5.327259   2.877526   3.277515   5.229390
    18  H    5.354605   5.144503   2.952417   4.188844   5.139213
    19  H    6.802430   4.523645   3.050588   3.786668   0.966757
    20  H    5.501873   3.237469   2.918528   4.352484   0.962708
    21  N    6.974578   5.674904   4.000640   5.719610   3.765150
    22  C    7.655640   6.286822   3.301818   4.222923   3.884086
    23  O    6.609313   5.198462   2.102742   3.287857   3.057344
    24  O    8.648984   7.366015   4.121333   4.492126   4.935430
    25  H    9.431949   8.164917   5.019082   5.414120   5.633355
    26  H    7.340417   5.928427   4.679183   6.382080   3.946201
    27  H    6.871773   5.922839   4.436632   6.290066   4.556083
    28  H    6.098803   4.693479   3.091753   4.960428   2.923997
    29  C    2.858282   2.068811   2.796332   4.937841   3.554690
    30  N    3.440188   2.079326   2.056155   3.272624   3.322431
    31  O    4.041372   2.898528   2.032475   4.281754   2.902430
    32  O    2.792233   2.779345   4.031893   6.214971   4.557399
    33  H    2.094000   2.709844   4.683061   6.769705   5.184304
    34  H    3.882770   2.203031   2.608405   3.281416   3.334612
    35  H    3.561701   2.860995   2.500895   3.347370   4.203012
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954792   0.000000
    18  H    0.956863   1.525506   0.000000
    19  H    5.341738   5.831316   5.759078   0.000000
    20  H    5.089613   5.761220   5.481990   1.545170   0.000000
    21  N    5.002743   5.719743   4.738425   3.805910   3.663646
    22  C    4.030761   4.397473   3.858352   3.823814   4.356476
    23  O    3.091760   3.539096   3.126445   3.240654   3.588741
    24  O    4.452345   4.567603   4.237068   4.798731   5.522798
    25  H    5.321112   5.447212   5.011261   5.400783   6.159535
    26  H    5.903187   6.645221   5.686806   3.871201   3.668999
    27  H    4.996039   5.753388   4.564016   4.721372   4.393638
    28  H    4.301012   5.062292   4.182318   3.158805   2.826719
    29  C    3.398385   4.303935   3.607097   4.443545   3.263877
    30  N    2.969911   3.486296   3.742696   4.236782   3.538234
    31  O    2.936133   3.836309   3.072392   3.682959   2.799433
    32  O    4.339535   5.275484   4.329140   5.380156   4.073349
    33  H    4.897111   5.793337   4.952793   6.048743   4.659051
    34  H    3.835929   4.220091   4.665878   4.195200   3.587814
    35  H    2.588240   2.934165   3.433178   5.076000   4.498050
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.432046   0.000000
    23  O    2.653320   1.201690   0.000000
    24  O    3.619422   1.297740   2.171379   0.000000
    25  H    3.835264   1.899598   2.987606   0.958634   0.000000
    26  H    1.013486   3.274348   3.508629   4.431818   4.551272
    27  H    1.016202   2.910379   3.143408   3.973845   4.132184
    28  H    1.020716   2.449286   2.181736   3.738735   4.185737
    29  C    4.158563   4.896398   3.925232   5.992899   6.722055
    30  N    5.529387   5.304108   4.107784   6.138854   7.040241
    31  O    3.133525   3.682380   2.736695   4.802229   5.521982
    32  O    4.427385   5.631486   4.827875   6.763772   7.390030
    33  H    5.366393   6.553398   5.699613   7.670597   8.320894
    34  H    6.143923   5.883690   4.694655   6.698550   7.606270
    35  H    6.127587   5.651084   4.466243   6.334190   7.260597
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.634091   0.000000
    28  H    1.648131   1.634361   0.000000
    29  C    4.604856   4.169602   3.253258   0.000000
    30  N    6.073027   5.822483   4.527259   2.414654   0.000000
    31  O    3.715863   3.259687   2.193237   1.217335   2.633773
    32  O    4.743623   4.209649   3.704613   1.296792   3.630759
    33  H    5.630159   5.145416   4.633500   1.895674   3.873847
    34  H    6.598123   6.549669   5.131223   3.198933   1.007044
    35  H    6.772553   6.328530   5.165631   2.979254   1.009457
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160312   0.000000
    33  H    2.983440   0.957085   0.000000
    34  H    3.429763   4.372022   4.525482   0.000000
    35  H    3.212137   4.108004   4.287974   1.617129   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.23D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.596522   -1.482067   -0.346428
      2          6           0        3.376311   -0.913070    0.353244
      3          1           0        4.959419   -2.342780    0.203316
      4          1           0        5.403738   -0.756767   -0.352797
      5          1           0        4.376965   -1.781105   -1.366164
      6          1           0        3.643476   -0.555885    1.343326
      7          6           0       -4.207799   -1.157669   -0.609998
      8          6           0       -2.988755   -0.864838    0.257114
      9          1           0       -4.001606   -0.970824   -1.661057
     10          1           0       -5.023082   -0.514855   -0.293837
     11          1           0       -4.554095   -2.179655   -0.495092
     12          1           0       -3.221422   -1.105964    1.294198
     13         29           0       -0.533520    0.784214    0.135314
     14         17           0       -0.441286    3.023844    0.323685
     15          8           0       -0.086272    0.249365    2.389592
     16          8           0       -0.840242    0.746052   -2.194914
     17          1           0       -0.813993    1.606495   -2.607922
     18          1           0       -0.303698    0.175370   -2.744487
     19          1           0        0.679916    0.506065    2.920327
     20          1           0       -0.332142   -0.635912    2.677065
     21          7           0        2.338128   -1.969786    0.552744
     22          6           0        2.696334    0.271773   -0.320154
     23          8           0        1.510444    0.432585   -0.211232
     24          8           0        3.422319    1.130689   -0.967718
     25          1           0        4.348560    0.890214   -1.024536
     26          1           0        2.534695   -2.522341    1.379303
     27          1           0        2.299261   -2.610144   -0.235353
     28          1           0        1.404744   -1.568615    0.651323
     29          6           0       -1.769315   -1.717637   -0.046407
     30          7           0       -2.574385    0.544629    0.207698
     31          8           0       -0.650725   -1.237434   -0.038355
     32          8           0       -1.893048   -2.991234   -0.256910
     33          1           0       -2.800226   -3.296029   -0.245108
     34          1           0       -2.990666    1.060226    0.965991
     35          1           0       -2.901717    0.971932   -0.646274
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4995502      0.2814389      0.2186458
 Leave Link  202 at Tue Mar  9 22:52:29 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.5250464007 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2679
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.72%
 GePol: Cavity surface area                          =    354.704 Ang**2
 GePol: Cavity volume                                =    367.786 Ang**3
 Leave Link  301 at Tue Mar  9 22:52:29 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.01D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 22:52:30 2021, MaxMem=   805306368 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 22:52:31 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000333   -0.000440   -0.000450 Ang=   0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77476449197    
 Leave Link  401 at Tue Mar  9 22:52:42 2021, MaxMem=   805306368 cpu:        44.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21531123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2669.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.38D-15 for   1922   1023.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2661.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.57D-10 for   2162   2157.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    191.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.45D-15 for   2360   1632.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   2518.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.78D-16 for   2676   1471.
 E= -2901.18797802684    
 DIIS: error= 8.28D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18797802684     IErMin= 1 ErrMin= 8.28D-04
 ErrMax= 8.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-03 BMatP= 4.60D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=2.42D-02              OVMax= 8.31D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.96D-04    CP:  1.00D+00
 E= -2901.18905948928     Delta-E=       -0.001081462444 Rises=F Damp=F
 DIIS: error= 3.62D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18905948928     IErMin= 2 ErrMin= 3.62D-04
 ErrMax= 3.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-04 BMatP= 4.60D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03
 Coeff-Com:  0.688D-01 0.931D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.685D-01 0.931D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.92D-05 MaxDP=3.68D-03 DE=-1.08D-03 OVMax= 3.94D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.68D-05    CP:  1.00D+00  1.04D+00
 E= -2901.18909205486     Delta-E=       -0.000032565583 Rises=F Damp=F
 DIIS: error= 3.21D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18909205486     IErMin= 3 ErrMin= 3.21D-04
 ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-04 BMatP= 4.26D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03
 Coeff-Com: -0.488D-01 0.489D+00 0.560D+00
 Coeff-En:   0.000D+00 0.348D+00 0.652D+00
 Coeff:     -0.486D-01 0.489D+00 0.560D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=1.32D-03 DE=-3.26D-05 OVMax= 1.58D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.30D-05    CP:  1.00D+00  1.05D+00  7.61D-01
 E= -2901.18914599630     Delta-E=       -0.000053941434 Rises=F Damp=F
 DIIS: error= 6.92D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18914599630     IErMin= 4 ErrMin= 6.92D-05
 ErrMax= 6.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-06 BMatP= 3.55D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-01 0.115D+00 0.179D+00 0.724D+00
 Coeff:     -0.187D-01 0.115D+00 0.179D+00 0.724D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.37D-06 MaxDP=5.79D-04 DE=-5.39D-05 OVMax= 2.69D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.77D-06    CP:  1.00D+00  1.06D+00  7.85D-01  1.00D+00
 E= -2901.18914671960     Delta-E=       -0.000000723301 Rises=F Damp=F
 DIIS: error= 5.44D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18914671960     IErMin= 5 ErrMin= 5.44D-05
 ErrMax= 5.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-06 BMatP= 7.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.322D-02-0.104D-01 0.170D-01 0.448D+00 0.549D+00
 Coeff:     -0.322D-02-0.104D-01 0.170D-01 0.448D+00 0.549D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=1.73D-04 DE=-7.23D-07 OVMax= 1.98D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  1.00D+00  1.06D+00  7.92D-01  1.04D+00  9.01D-01
 E= -2901.18914716117     Delta-E=       -0.000000441575 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18914716117     IErMin= 6 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 4.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-02-0.177D-01-0.175D-01 0.258D-01 0.157D+00 0.851D+00
 Coeff:      0.135D-02-0.177D-01-0.175D-01 0.258D-01 0.157D+00 0.851D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.42D-07 MaxDP=7.02D-05 DE=-4.42D-07 OVMax= 1.65D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.67D-07    CP:  1.00D+00  1.06D+00  7.98D-01  1.07D+00  9.49D-01
                    CP:  1.09D+00
 E= -2901.18914730918     Delta-E=       -0.000000148008 Rises=F Damp=F
 DIIS: error= 1.59D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18914730918     IErMin= 7 ErrMin= 1.59D-05
 ErrMax= 1.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 1.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.656D-03-0.401D-02-0.589D-02-0.368D-01 0.216D-02 0.212D+00
 Coeff-Com:  0.832D+00
 Coeff:      0.656D-03-0.401D-02-0.589D-02-0.368D-01 0.216D-02 0.212D+00
 Coeff:      0.832D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.18D-07 MaxDP=4.62D-05 DE=-1.48D-07 OVMax= 1.44D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.27D-07    CP:  1.00D+00  1.06D+00  7.99D-01  1.07D+00  1.00D+00
                    CP:  1.19D+00  1.45D+00
 E= -2901.18914741942     Delta-E=       -0.000000110240 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18914741942     IErMin= 8 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 8.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.669D-03 0.920D-02 0.933D-02-0.125D-01-0.764D-01-0.437D+00
 Coeff-Com: -0.166D-01 0.153D+01
 Coeff:     -0.669D-03 0.920D-02 0.933D-02-0.125D-01-0.764D-01-0.437D+00
 Coeff:     -0.166D-01 0.153D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.55D-07 MaxDP=9.52D-05 DE=-1.10D-07 OVMax= 2.98D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.15D-07    CP:  1.00D+00  1.06D+00  8.00D-01  1.07D+00  1.07D+00
                    CP:  1.35D+00  2.42D+00  2.54D+00
 E= -2901.18914761969     Delta-E=       -0.000000200267 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18914761969     IErMin= 9 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 6.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-02 0.973D-02 0.112D-01 0.303D-01-0.557D-01-0.455D+00
 Coeff-Com: -0.908D+00 0.821D+00 0.155D+01
 Coeff:     -0.107D-02 0.973D-02 0.112D-01 0.303D-01-0.557D-01-0.455D+00
 Coeff:     -0.908D+00 0.821D+00 0.155D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=1.70D-04 DE=-2.00D-07 OVMax= 5.27D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  1.00D+00  1.06D+00  8.01D-01  1.07D+00  1.14D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2901.18914790488     Delta-E=       -0.000000285188 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18914790488     IErMin=10 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 5.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.352D-03-0.814D-02-0.783D-02 0.381D-01 0.783D-01 0.414D+00
 Coeff-Com: -0.488D+00-0.192D+01 0.998D+00 0.189D+01
 Coeff:      0.352D-03-0.814D-02-0.783D-02 0.381D-01 0.783D-01 0.414D+00
 Coeff:     -0.488D+00-0.192D+01 0.998D+00 0.189D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.96D-06 MaxDP=3.20D-04 DE=-2.85D-07 OVMax= 9.79D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.00D+00  1.06D+00  8.03D-01  1.08D+00  1.25D+00
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18914821210     Delta-E=       -0.000000307226 Rises=F Damp=F
 DIIS: error= 4.75D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18914821210     IErMin=11 ErrMin= 4.75D-06
 ErrMax= 4.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-09 BMatP= 3.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.393D-03-0.500D-02-0.511D-02 0.246D-02 0.366D-01 0.236D+00
 Coeff-Com:  0.155D+00-0.736D+00-0.227D+00 0.472D+00 0.107D+01
 Coeff:      0.393D-03-0.500D-02-0.511D-02 0.246D-02 0.366D-01 0.236D+00
 Coeff:      0.155D+00-0.736D+00-0.227D+00 0.472D+00 0.107D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.25D-04 DE=-3.07D-07 OVMax= 3.70D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.54D-07    CP:  1.00D+00  1.06D+00  8.03D-01  1.09D+00  1.29D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00
 E= -2901.18914825640     Delta-E=       -0.000000044293 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18914825640     IErMin=12 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 6.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04 0.702D-03 0.603D-03-0.703D-02-0.137D-01-0.423D-01
 Coeff-Com:  0.158D+00 0.318D+00-0.329D+00-0.364D+00 0.292D+00 0.987D+00
 Coeff:      0.165D-04 0.702D-03 0.603D-03-0.703D-02-0.137D-01-0.423D-01
 Coeff:      0.158D+00 0.318D+00-0.329D+00-0.364D+00 0.292D+00 0.987D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.43D-07 MaxDP=4.27D-05 DE=-4.43D-08 OVMax= 1.13D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.89D-08    CP:  1.00D+00  1.06D+00  8.03D-01  1.09D+00  1.29D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.29D+00
 E= -2901.18914826428     Delta-E=       -0.000000007880 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18914826428     IErMin=13 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 2.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-03 0.169D-02 0.159D-02-0.244D-02-0.177D-01-0.779D-01
 Coeff-Com:  0.119D-02 0.315D+00-0.399D-01-0.240D+00-0.224D+00 0.267D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.111D-03 0.169D-02 0.159D-02-0.244D-02-0.177D-01-0.779D-01
 Coeff:      0.119D-02 0.315D+00-0.399D-01-0.240D+00-0.224D+00 0.267D+00
 Coeff:      0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=2.09D-05 DE=-7.88D-09 OVMax= 5.08D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.89D-08    CP:  1.00D+00  1.06D+00  8.03D-01  1.09D+00  1.29D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  1.40D+00  1.71D+00
 E= -2901.18914826815     Delta-E=       -0.000000003874 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18914826815     IErMin=14 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.464D-04 0.194D-03 0.196D-03 0.263D-02 0.189D-02-0.137D-02
 Coeff-Com: -0.790D-01-0.715D-01 0.151D+00 0.124D+00-0.213D+00-0.464D+00
 Coeff-Com:  0.293D+00 0.126D+01
 Coeff:     -0.464D-04 0.194D-03 0.196D-03 0.263D-02 0.189D-02-0.137D-02
 Coeff:     -0.790D-01-0.715D-01 0.151D+00 0.124D+00-0.213D+00-0.464D+00
 Coeff:      0.293D+00 0.126D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=2.20D-05 DE=-3.87D-09 OVMax= 5.04D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.79D-08    CP:  1.00D+00  1.06D+00  8.03D-01  1.09D+00  1.28D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.50D+00  2.55D+00  1.97D+00
 E= -2901.18914827207     Delta-E=       -0.000000003924 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18914827207     IErMin=15 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03-0.204D-02-0.187D-02 0.409D-02 0.250D-01 0.965D-01
 Coeff-Com: -0.499D-01-0.437D+00 0.138D+00 0.374D+00 0.151D+00-0.579D+00
 Coeff-Com: -0.102D+01 0.636D+00 0.167D+01
 Coeff:      0.118D-03-0.204D-02-0.187D-02 0.409D-02 0.250D-01 0.965D-01
 Coeff:     -0.499D-01-0.437D+00 0.138D+00 0.374D+00 0.151D+00-0.579D+00
 Coeff:     -0.102D+01 0.636D+00 0.167D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.62D-07 MaxDP=3.75D-05 DE=-3.92D-09 OVMax= 8.39D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  1.00D+00  1.06D+00  8.03D-01  1.09D+00  1.29D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.64D+00  3.00D+00  3.00D+00  2.62D+00
 E= -2901.18914827725     Delta-E=       -0.000000005182 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18914827725     IErMin=16 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 8.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.631D-04-0.655D-03-0.515D-03-0.930D-03 0.589D-02 0.214D-01
 Coeff-Com:  0.455D-01-0.302D-01-0.825D-01-0.275D-01 0.188D+00 0.246D+00
 Coeff-Com: -0.422D+00-0.939D+00 0.357D+00 0.164D+01
 Coeff:      0.631D-04-0.655D-03-0.515D-03-0.930D-03 0.589D-02 0.214D-01
 Coeff:      0.455D-01-0.302D-01-0.825D-01-0.275D-01 0.188D+00 0.246D+00
 Coeff:     -0.422D+00-0.939D+00 0.357D+00 0.164D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=3.99D-05 DE=-5.18D-09 OVMax= 8.82D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.19D-07    CP:  1.00D+00  1.06D+00  8.03D-01  1.09D+00  1.29D+00
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00
 E= -2901.18914828067     Delta-E=       -0.000000003415 Rises=F Damp=F
 DIIS: error= 5.74D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18914828067     IErMin=17 ErrMin= 5.74D-07
 ErrMax= 5.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 4.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-04 0.565D-03 0.548D-03-0.203D-02-0.835D-02-0.323D-01
 Coeff-Com:  0.381D-01 0.175D+00-0.884D-01-0.177D+00 0.138D-01 0.360D+00
 Coeff-Com:  0.282D+00-0.714D+00-0.593D+00 0.754D+00 0.991D+00
 Coeff:     -0.219D-04 0.565D-03 0.548D-03-0.203D-02-0.835D-02-0.323D-01
 Coeff:      0.381D-01 0.175D+00-0.884D-01-0.177D+00 0.138D-01 0.360D+00
 Coeff:      0.282D+00-0.714D+00-0.593D+00 0.754D+00 0.991D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=2.00D-05 DE=-3.42D-09 OVMax= 4.45D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.29D-08    CP:  1.00D+00  1.06D+00  8.03D-01  1.09D+00  1.29D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00  1.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.53D+00
 E= -2901.18914828118     Delta-E=       -0.000000000513 Rises=F Damp=F
 DIIS: error= 3.19D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18914828118     IErMin=18 ErrMin= 3.19D-07
 ErrMax= 3.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-11 BMatP= 1.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.176D-03 0.126D-03 0.869D-04-0.197D-02-0.633D-02
 Coeff-Com: -0.666D-02 0.150D-01 0.134D-01-0.409D-02-0.370D-01-0.410D-01
 Coeff-Com:  0.107D+00 0.177D+00-0.109D+00-0.335D+00 0.557D-01 0.117D+01
 Coeff:     -0.147D-04 0.176D-03 0.126D-03 0.869D-04-0.197D-02-0.633D-02
 Coeff:     -0.666D-02 0.150D-01 0.134D-01-0.409D-02-0.370D-01-0.410D-01
 Coeff:      0.107D+00 0.177D+00-0.109D+00-0.335D+00 0.557D-01 0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.06D-08 MaxDP=5.41D-06 DE=-5.13D-10 OVMax= 1.29D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  1.00D+00  1.06D+00  8.03D-01  1.09D+00  1.29D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00  1.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00  1.52D+00
 E= -2901.18914828134     Delta-E=       -0.000000000160 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18914828134     IErMin=19 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 3.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-05-0.100D-03-0.107D-03 0.536D-03 0.182D-02 0.693D-02
 Coeff-Com: -0.121D-01-0.444D-01 0.276D-01 0.485D-01-0.133D-01-0.112D+00
 Coeff-Com: -0.511D-01 0.253D+00 0.141D+00-0.317D+00-0.270D+00 0.344D+00
 Coeff-Com:  0.996D+00
 Coeff:      0.151D-05-0.100D-03-0.107D-03 0.536D-03 0.182D-02 0.693D-02
 Coeff:     -0.121D-01-0.444D-01 0.276D-01 0.485D-01-0.133D-01-0.112D+00
 Coeff:     -0.511D-01 0.253D+00 0.141D+00-0.317D+00-0.270D+00 0.344D+00
 Coeff:      0.996D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.78D-08 MaxDP=1.97D-06 DE=-1.60D-10 OVMax= 5.39D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.85D-09    CP:  1.00D+00  1.06D+00  8.03D-01  1.09D+00  1.29D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00  1.87D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.73D+00  1.72D+00  1.58D+00
 E= -2901.18914828139     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 2.08D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18914828139     IErMin=20 ErrMin= 2.08D-07
 ErrMax= 2.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-05-0.942D-04-0.691D-04 0.300D-04 0.112D-02 0.396D-02
 Coeff-Com:  0.107D-02-0.127D-01-0.322D-02 0.939D-02 0.157D-01 0.520D-02
 Coeff-Com: -0.584D-01-0.479D-01 0.709D-01 0.111D+00-0.642D-01-0.509D+00
 Coeff-Com:  0.154D+00 0.132D+01
 Coeff:      0.692D-05-0.942D-04-0.691D-04 0.300D-04 0.112D-02 0.396D-02
 Coeff:      0.107D-02-0.127D-01-0.322D-02 0.939D-02 0.157D-01 0.520D-02
 Coeff:     -0.584D-01-0.479D-01 0.709D-01 0.111D+00-0.642D-01-0.509D+00
 Coeff:      0.154D+00 0.132D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=1.49D-06 DE=-4.37D-11 OVMax= 5.35D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18914828155     Delta-E=       -0.000000000159 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18914828155     IErMin=20 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.506D-04 0.412D-04-0.228D-03-0.131D-02-0.320D-02 0.635D-02
 Coeff-Com:  0.246D-01-0.154D-01-0.259D-01 0.627D-02 0.578D-01 0.283D-01
 Coeff-Com: -0.130D+00-0.814D-01 0.166D+00 0.153D+00-0.112D+00-0.595D+00
 Coeff-Com: -0.237D+00 0.176D+01
 Coeff:      0.506D-04 0.412D-04-0.228D-03-0.131D-02-0.320D-02 0.635D-02
 Coeff:      0.246D-01-0.154D-01-0.259D-01 0.627D-02 0.578D-01 0.283D-01
 Coeff:     -0.130D+00-0.814D-01 0.166D+00 0.153D+00-0.112D+00-0.595D+00
 Coeff:     -0.237D+00 0.176D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.60D-06 DE=-1.59D-10 OVMax= 6.72D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00
 E= -2901.18914828148     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 1.44D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18914828155     IErMin=20 ErrMin= 1.44D-07
 ErrMax= 1.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-12 BMatP= 7.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-04 0.188D-04-0.330D-03-0.365D-03 0.308D-03 0.203D-02
 Coeff-Com:  0.883D-03-0.297D-02-0.373D-02-0.508D-03 0.285D-01 0.159D-01
 Coeff-Com: -0.455D-01-0.499D-01 0.589D-01 0.323D+00-0.212D+00-0.964D+00
 Coeff-Com:  0.393D+00 0.146D+01
 Coeff:     -0.172D-04 0.188D-04-0.330D-03-0.365D-03 0.308D-03 0.203D-02
 Coeff:      0.883D-03-0.297D-02-0.373D-02-0.508D-03 0.285D-01 0.159D-01
 Coeff:     -0.455D-01-0.499D-01 0.589D-01 0.323D+00-0.212D+00-0.964D+00
 Coeff:      0.393D+00 0.146D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=1.55D-06 DE= 6.37D-11 OVMax= 6.69D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.59D-09    CP:  1.00D+00  1.94D+00
 E= -2901.18914828148     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 9.95D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.18914828155     IErMin=20 ErrMin= 9.95D-08
 ErrMax= 9.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 4.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.806D-05 0.550D-03 0.208D-03-0.362D-02-0.101D-01 0.999D-02
 Coeff-Com:  0.115D-01-0.802D-02-0.339D-01 0.362D-02 0.893D-01 0.269D-01
 Coeff-Com: -0.136D+00-0.765D-01 0.214D+00 0.358D+00-0.209D+00-0.121D+01
 Coeff-Com:  0.546D+00 0.143D+01
 Coeff:      0.806D-05 0.550D-03 0.208D-03-0.362D-02-0.101D-01 0.999D-02
 Coeff:      0.115D-01-0.802D-02-0.339D-01 0.362D-02 0.893D-01 0.269D-01
 Coeff:     -0.136D+00-0.765D-01 0.214D+00 0.358D+00-0.209D+00-0.121D+01
 Coeff:      0.546D+00 0.143D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=1.66D-06 DE=-2.73D-12 OVMax= 7.02D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.26D-09    CP:  1.00D+00  2.83D+00  2.16D+00
 E= -2901.18914828150     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 4.68D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2901.18914828155     IErMin=20 ErrMin= 4.68D-08
 ErrMax= 4.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-13 BMatP= 2.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-04 0.330D-03-0.755D-03-0.218D-03 0.266D-03 0.972D-03
 Coeff-Com: -0.513D-03 0.184D-03-0.806D-02-0.993D-02 0.142D-01 0.302D-01
 Coeff-Com: -0.182D-01-0.149D+00 0.406D-01 0.435D+00 0.420D-01-0.841D+00
 Coeff-Com: -0.222D+00 0.169D+01
 Coeff:      0.310D-04 0.330D-03-0.755D-03-0.218D-03 0.266D-03 0.972D-03
 Coeff:     -0.513D-03 0.184D-03-0.806D-02-0.993D-02 0.142D-01 0.302D-01
 Coeff:     -0.182D-01-0.149D+00 0.406D-01 0.435D+00 0.420D-01-0.841D+00
 Coeff:     -0.222D+00 0.169D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.12D-06 DE=-1.46D-11 OVMax= 4.71D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.07D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2901.18914828153     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 9.68D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2901.18914828155     IErMin=20 ErrMin= 9.68D-09
 ErrMax= 9.68D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 6.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-03 0.649D-03 0.581D-03-0.185D-02-0.900D-03 0.250D-02
 Coeff-Com:  0.474D-02-0.768D-02-0.173D-01 0.585D-02 0.321D-01 0.192D-02
 Coeff-Com: -0.884D-01-0.305D-01 0.177D+00 0.163D+00-0.298D+00-0.270D+00
 Coeff-Com:  0.362D+00 0.963D+00
 Coeff:      0.274D-03 0.649D-03 0.581D-03-0.185D-02-0.900D-03 0.250D-02
 Coeff:      0.474D-02-0.768D-02-0.173D-01 0.585D-02 0.321D-01 0.192D-02
 Coeff:     -0.884D-01-0.305D-01 0.177D+00 0.163D+00-0.298D+00-0.270D+00
 Coeff:      0.362D+00 0.963D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.68D-09 MaxDP=2.50D-07 DE=-3.55D-11 OVMax= 1.05D-06

 Error on total polarization charges =  0.01215
 SCF Done:  E(UBHandHLYP) =  -2901.18914828     A.U. after   25 cycles
            NFock= 25  Conv=0.27D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896822952679D+03 PE=-1.078862286736D+04 EE= 3.023085719999D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Mar  9 23:43:16 2021, MaxMem=   805306368 cpu:      7410.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Tue Mar  9 23:43:35 2021, MaxMem=   805306368 cpu:        43.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Mar  9 23:43:35 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Mar  9 23:47:59 2021, MaxMem=   805306368 cpu:       578.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.83779136D+00-7.51462181D+00 7.89967360D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000133320   -0.000244550    0.000165782
      2        6          -0.000142324   -0.000051541   -0.000494021
      3        1           0.000368110   -0.000508627   -0.000338036
      4        1           0.000195116    0.000812677    0.000096152
      5        1           0.000195401   -0.000103157    0.000561750
      6        1          -0.000329371    0.000068867   -0.000246202
      7        6           0.000231511   -0.000353507   -0.000237538
      8        6           0.000069832    0.001053274    0.000505982
      9        1          -0.000453483    0.000471817    0.001906906
     10        1          -0.001453482   -0.000314352   -0.000457726
     11        1          -0.000041026   -0.000465724   -0.000170407
     12        1           0.000279422   -0.000174882   -0.001276838
     13       29          -0.000259731   -0.000207787   -0.000152318
     14       17          -0.000051856    0.000154326    0.000103677
     15        8          -0.009561971    0.001613502    0.006143851
     16        8          -0.002086775   -0.000550671   -0.001826925
     17        1          -0.000280598    0.000109858    0.000159267
     18        1           0.002298355   -0.000113721    0.001676578
     19        1           0.007595546    0.008130306   -0.007533039
     20        1           0.002278511   -0.009639332    0.001181107
     21        7           0.000640282   -0.000385839   -0.000971630
     22        6           0.001243527    0.001514315    0.000269279
     23        8          -0.000892330    0.000264910    0.000039007
     24        8          -0.002064308   -0.001069719    0.000105144
     25        1           0.001222476    0.000007805    0.000201524
     26        1          -0.000294500    0.000325906    0.000268684
     27        1           0.000282006   -0.000376349    0.000386360
     28        1          -0.000409957    0.000050603   -0.000537061
     29        6           0.000700681    0.001298511   -0.000302171
     30        7          -0.000637382   -0.000014652    0.000029114
     31        8          -0.000072855   -0.000571647    0.000140953
     32        8           0.000763152   -0.001041746    0.000511884
     33        1           0.000402841    0.000383218   -0.000064523
     34        1           0.000223295   -0.000025733    0.000257617
     35        1          -0.000091434   -0.000046361   -0.000102182
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009639332 RMS     0.002093429
 Leave Link  716 at Tue Mar  9 23:48:00 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  38 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37   38
 DE= -5.26D-04 DEPred=-1.34D-03 R= 3.92D-01
 Trust test= 3.92D-01 RLast= 1.74D-01 DXMaxT set to 2.12D-01
 ITU=  0 -1  0  0  0  1  0 -1  0  0  1  0  0  0 -1  0  0  0  0  1
 ITU=  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00935   0.00048   0.00080   0.00141   0.00155
     Eigenvalues ---    0.00207   0.00217   0.00269   0.00304   0.00363
     Eigenvalues ---    0.00410   0.00413   0.00432   0.00490   0.00597
     Eigenvalues ---    0.00609   0.00760   0.00821   0.00984   0.01172
     Eigenvalues ---    0.01316   0.01506   0.01640   0.01790   0.01872
     Eigenvalues ---    0.02142   0.02384   0.02797   0.02910   0.03130
     Eigenvalues ---    0.03673   0.03959   0.04191   0.04767   0.05025
     Eigenvalues ---    0.05125   0.05516   0.05566   0.05889   0.06566
     Eigenvalues ---    0.07076   0.07255   0.07365   0.07977   0.08555
     Eigenvalues ---    0.08676   0.08818   0.09679   0.09996   0.11249
     Eigenvalues ---    0.11448   0.12095   0.12706   0.13377   0.14758
     Eigenvalues ---    0.15500   0.16221   0.16968   0.17208   0.17738
     Eigenvalues ---    0.18393   0.18517   0.21856   0.22589   0.23933
     Eigenvalues ---    0.24780   0.26310   0.28590   0.28780   0.31506
     Eigenvalues ---    0.31972   0.34230   0.48677   0.52569   0.53571
     Eigenvalues ---    0.54639   0.72197   0.73519   0.80034   0.81659
     Eigenvalues ---    0.83619   0.86948   0.88363   0.90685   0.93652
     Eigenvalues ---    0.94547   0.96753   0.99637   0.99849   1.07709
     Eigenvalues ---    1.12048   1.14901   1.16208   1.24842   1.31368
     Eigenvalues ---    1.32823   1.62973   1.91372   1.98890
 Eigenvalue     1 is  -9.35D-03 should be greater than     0.000000 Eigenvector:
                          Y20       Z4        Y19       Y15       X17
   1                    0.39001  -0.32039   0.31601   0.27911  -0.20440
                          Z25       Y5        Z28       Y18       Z23
   1                    0.19434   0.19195   0.17136   0.16689  -0.15176
 RFO step:  Lambda=-9.46051425D-03 EMin=-9.35423618D-03
 I=     1 Eig=   -9.35D-03 Dot1= -5.22D-04
 I=     1 Stepn= -5.30D-01 RXN=   5.30D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  5.22D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.30D-01 in eigenvector direction(s).  Step.Grad= -4.32D-04.
 Quartic linear search produced a step of -0.30075.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.400
 TrRot=  0.000941  0.000797  0.001736 -1.436899  0.000237  1.436886
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.77736   0.00013   0.00291  -0.01877  -0.01499  -7.79235
    Y1       -3.46771  -0.00024   0.00010  -0.00244  -0.00127  -3.46898
    Z1       -0.76407   0.00017  -0.00313   0.01920   0.01724  -0.74683
    X2       -5.33082  -0.00014   0.00256  -0.01153  -0.00805  -5.33887
    Y2       -2.97217  -0.00005  -0.00327   0.00913   0.00657  -2.96560
    Z2        0.64669  -0.00049   0.00169  -0.00052   0.00238   0.64907
    X3       -9.30587   0.00037  -0.00042  -0.00439  -0.00389  -9.30976
    Y3       -2.44889  -0.00051  -0.00623   0.02667   0.02131  -2.42758
    Z3        0.14188  -0.00034   0.00049   0.00831   0.01026   0.15214
    X4       -8.26790   0.00020   0.00429  -0.03014  -0.02499  -8.29290
    Y4       -5.45693   0.00081  -0.00069   0.00210   0.00246  -5.45447
    Z4       -0.67454   0.00010  -0.01500   0.06796   0.05368  -0.62086
    X5       -7.66096   0.00020   0.00463  -0.03038  -0.02493  -7.68589
    Y5       -2.88893  -0.00010   0.01000  -0.04072  -0.02918  -2.91811
    Z5       -2.72783   0.00056   0.00034   0.00581   0.00744  -2.72039
    X6       -5.45724  -0.00033  -0.00070  -0.00209  -0.00181  -5.45905
    Y6       -3.69567   0.00007  -0.00458   0.02170   0.01738  -3.67829
    Z6        2.56284  -0.00025   0.00089   0.00489   0.00682   2.56966
    X7        6.33762   0.00023   0.00019  -0.00198  -0.00081   6.33681
    Y7        5.36724  -0.00035  -0.00211   0.01251   0.01139   5.37863
    Z7       -1.15103  -0.00024   0.00146  -0.01078  -0.00652  -1.15756
    X8        4.66758   0.00007  -0.00058   0.00078   0.00121   4.66879
    Y8        3.71624   0.00105  -0.00224   0.01136   0.00973   3.72598
    Z8        0.51728   0.00051   0.00154  -0.00682  -0.00282   0.51446
    X9        6.30739  -0.00045   0.00025   0.00365   0.00481   6.31220
    Y9        4.73265   0.00047  -0.00328   0.00858   0.00675   4.73939
    Z9       -3.10498   0.00191   0.00095  -0.00936  -0.00576  -3.11075
   X10        8.26432  -0.00145   0.00126  -0.00497  -0.00271   8.26161
   Y10        5.27152  -0.00031  -0.00089   0.01936   0.01926   5.29078
   Z10       -0.45471  -0.00046   0.00106  -0.00617  -0.00239  -0.45711
   X11        5.78412  -0.00004  -0.00055  -0.00527  -0.00481   5.77931
   Y11        7.34062  -0.00047  -0.00212   0.01178   0.01064   7.35126
   Z11       -1.08316  -0.00017   0.00110  -0.01791  -0.01353  -1.09669
   X12        4.68282   0.00028   0.00035   0.00063   0.00206   4.68487
   Y12        4.46187  -0.00017  -0.00288   0.01668   0.01397   4.47584
   Z12        2.43707  -0.00128   0.00237  -0.00830  -0.00329   2.43378
   X13        2.59383  -0.00026   0.00352   0.00492   0.00938   2.60321
   Y13       -1.47900  -0.00021   0.00002   0.00105   0.00171  -1.47729
   Z13        0.51431  -0.00015  -0.00202   0.00799   0.00727   0.52159
   X14        4.80857  -0.00005  -0.00195   0.01266   0.01163   4.82020
   Y14       -5.04198   0.00015  -0.00140   0.00343   0.00249  -5.03949
   Z14        1.19950   0.00010   0.00261  -0.00733  -0.00432   1.19518
   X15        1.12754  -0.00956  -0.00068  -0.00188  -0.00149   1.12605
   Y15       -0.85590   0.00161   0.00867  -0.05921  -0.05087  -0.90677
   Z15        4.67904   0.00614   0.01151   0.02534   0.03834   4.71737
   X16        3.23967  -0.00209  -0.00548   0.02956   0.02488   3.26455
   Y16       -1.36849  -0.00055   0.00428  -0.00769  -0.00175  -1.37023
   Z16       -3.87916  -0.00183  -0.00365   0.00956   0.00722  -3.87194
   X17        4.14810  -0.00028  -0.00704   0.04336   0.03708   4.18518
   Y17       -2.78492   0.00011   0.00383  -0.00641  -0.00078  -2.78571
   Z17       -4.53027   0.00016  -0.00502   0.02784   0.02377  -4.50649
   X18        1.84549   0.00230  -0.00725   0.02814   0.02167   1.86716
   Y18       -1.11598  -0.00011   0.00472  -0.03540  -0.02874  -1.14472
   Z18       -5.00260   0.00168   0.00293   0.01179   0.01613  -4.98647
   X19        0.15622   0.00760  -0.01445   0.01635   0.00300   0.15922
   Y19       -2.00838   0.00813   0.02870  -0.06704  -0.03887  -2.04725
   Z19        5.71147  -0.00753  -0.00986  -0.03191  -0.04052   5.67096
   X20        0.54687   0.00228   0.01446  -0.02264  -0.00707   0.53980
   Y20        0.81813  -0.00964   0.00713  -0.08273  -0.07601   0.74212
   Z20        5.09152   0.00118  -0.00304  -0.00206  -0.00321   5.08831
   X21       -4.84835   0.00064   0.00214  -0.01038  -0.00727  -4.85562
   Y21       -0.19829  -0.00039  -0.00309   0.00919   0.00676  -0.19153
   Z21        0.87365  -0.00097   0.00417  -0.02094  -0.01492   0.85872
   X22       -2.95240   0.00124   0.00185  -0.00761  -0.00489  -2.95729
   Y22       -4.17277   0.00151  -0.00327   0.00824   0.00591  -4.16686
   Z22       -0.44209   0.00027   0.00079   0.00525   0.00689  -0.43520
   X23       -0.93983  -0.00089   0.00023  -0.00548  -0.00435  -0.94418
   Y23       -3.14804   0.00026  -0.00527   0.00398  -0.00044  -3.14848
   Z23       -0.20483   0.00004  -0.00811   0.03219   0.02511  -0.17972
   X24       -3.11732  -0.00206  -0.00003  -0.00348  -0.00271  -3.12002
   Y24       -6.35934  -0.00107  -0.00258   0.01832   0.01694  -6.34240
   Z24       -1.54021   0.00011   0.00132  -0.01935  -0.01768  -1.55790
   X25       -4.81360   0.00122   0.00003  -0.00510  -0.00427  -4.81787
   Y25       -6.97751   0.00001  -0.00327   0.02058   0.01857  -6.95894
   Z25       -1.68928   0.00020   0.00249  -0.04123  -0.03849  -1.72776
   X26       -5.81492  -0.00029  -0.00217   0.00431   0.00316  -5.81176
   Y26        0.55048   0.00033  -0.00402   0.02122   0.01752   0.56800
   Z26        2.34779   0.00027   0.00241  -0.01994  -0.01548   2.33231
   X27       -5.39673   0.00028   0.00411  -0.01720  -0.01216  -5.40889
   Y27        0.74698  -0.00038  -0.00188  -0.00082  -0.00167   0.74531
   Z27       -0.70543   0.00039   0.00332  -0.02421  -0.01882  -0.72424
   X28       -2.97418  -0.00041   0.00284  -0.00890  -0.00508  -2.97926
   Y28        0.18223   0.00005  -0.00012   0.00322   0.00368   0.18591
   Z28        1.12518  -0.00054   0.00732  -0.03635  -0.02715   1.09802
   X29        1.88596   0.00070  -0.00114   0.00074   0.00058   1.88654
   Y29        3.71021   0.00130  -0.00115   0.00302   0.00269   3.71290
   Z29       -0.18909  -0.00030   0.00149  -0.00370   0.00033  -0.18876
   X30        5.51996  -0.00064  -0.00131   0.00418   0.00385   5.52380
   Y30        1.07484  -0.00001  -0.00325   0.01283   0.01017   1.08501
   Z30        0.62956   0.00003  -0.00045   0.00080   0.00217   0.63173
   X31        0.64797  -0.00007  -0.00114   0.00389   0.00371   0.65169
   Y31        1.77289  -0.00057  -0.00118   0.00030  -0.00006   1.77282
   Z31       -0.11079   0.00014   0.00137   0.00571   0.00921  -0.10159
   X32        0.74702   0.00076  -0.00046  -0.00205  -0.00152   0.74550
   Y32        5.80000  -0.00104  -0.00095  -0.00182  -0.00179   5.79821
   Z32       -0.77300   0.00051   0.00091  -0.01114  -0.00716  -0.78016
   X33        1.83919   0.00040   0.00088  -0.00288  -0.00099   1.83820
   Y33        7.24154   0.00038  -0.00164  -0.00041  -0.00109   7.24045
   Z33       -0.78946  -0.00006  -0.00071  -0.01693  -0.01426  -0.80371
   X34        6.64935   0.00022   0.00115   0.00660   0.00877   6.65812
   Y34        0.80476  -0.00003  -0.00352   0.02121   0.01790   0.82266
   Z34        2.13724   0.00026  -0.00161   0.00137   0.00147   2.13871
   X35        6.56030  -0.00009  -0.00230   0.00438   0.00300   6.56331
   Y35        0.65703  -0.00005  -0.00255   0.01033   0.00870   0.66573
   Z35       -0.91382  -0.00010  -0.00193   0.00085   0.00060  -0.91322
         Item               Value     Threshold  Converged?
 Maximum Force            0.009639     0.000450     NO 
 RMS     Force            0.002093     0.000300     NO 
 Maximum Displacement     0.076008     0.001800     NO 
 RMS     Displacement     0.017395     0.001200     NO 
 Predicted change in Energy=-8.954664D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Mar  9 23:48:00 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.123533   -1.835705   -0.395205
      2          6           0       -2.825207   -1.569330    0.343471
      3          1           0       -4.926515   -1.284621    0.080508
      4          1           0       -4.388413   -2.886379   -0.328545
      5          1           0       -4.067199   -1.544195   -1.439566
      6          1           0       -2.888804   -1.946466    1.359807
      7          6           0        3.353296    2.846247   -0.612553
      8          6           0        2.470619    1.971701    0.272240
      9          1           0        3.340274    2.507978   -1.646136
     10          1           0        4.371856    2.799762   -0.241890
     11          1           0        3.058278    3.890120   -0.580345
     12          1           0        2.479129    2.368513    1.287899
     13         29           0        1.377559   -0.781748    0.276011
     14         17           0        2.550742   -2.666781    0.632463
     15          8           0        0.595879   -0.479842    2.496326
     16          8           0        1.727527   -0.725096   -2.048941
     17          1           0        2.214703   -1.474133   -2.384734
     18          1           0        0.988058   -0.605761   -2.638728
     19          1           0        0.084254   -1.083360    3.000941
     20          1           0        0.285652    0.392712    2.692618
     21          7           0       -2.569482   -0.101354    0.454417
     22          6           0       -1.564932   -2.205008   -0.230300
     23          8           0       -0.499637   -1.666102   -0.095103
     24          8           0       -1.651046   -3.356251   -0.824405
     25          1           0       -2.549506   -3.682513   -0.914292
     26          1           0       -3.075453    0.300575    1.234208
     27          1           0       -2.862261    0.394400   -0.383252
     28          1           0       -1.576558    0.098379    0.581050
     29          6           0        0.998315    1.964784   -0.099887
     30          7           0        2.923071    0.574161    0.334299
     31          8           0        0.344858    0.938138   -0.053758
     32          8           0        0.394502    3.068280   -0.412843
     33          1           0        0.972735    3.831480   -0.425307
     34          1           0        3.523326    0.435333    1.131758
     35          1           0        3.473152    0.352291   -0.483254
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517317   0.000000
     3  H    1.083871   2.136751   0.000000
     4  H    1.085597   2.151706   1.738536   0.000000
     5  H    1.085745   2.173108   1.765341   1.771724   0.000000
     6  H    2.148695   1.085917   2.495378   2.445976   3.063809
     7  C    8.824449   7.654097   9.278991   9.637309   8.661621
     8  C    7.643604   6.371009   8.084429   8.426638   7.618063
     9  H    8.725872   7.654811   9.257694   9.516709   8.445913
    10  H    9.678983   8.439747  10.160995  10.444234   9.566715
    11  H    9.186826   8.079259   9.537903  10.071621   9.002359
    12  H    8.006463   6.673420   8.345462   8.797154   8.099553
    13  Cu   5.641221   4.276456   6.327120   6.167771   5.759333
    14  Cl   6.803877   5.494428   7.623935   7.008825   7.025001
    15  O    5.698437   4.186359   6.081175   6.214056   6.194223
    16  O    6.180874   5.211885   7.008844   6.710859   5.883970
    17  H    6.652984   5.731740   7.557137   7.058575   6.352994
    18  H    5.716163   4.935885   6.545018   6.280494   5.279609
    19  H    5.459424   3.970300   5.803210   5.860129   6.096314
    20  H    5.825926   4.364120   6.066568   6.459625   6.306653
    21  N    2.478893   1.494208   2.663744   3.417295   2.812849
    22  C    2.590371   1.523678   3.499137   2.906194   2.856631
    23  O    3.640254   2.368541   4.446753   4.082419   3.814439
    24  O    2.934189   2.436324   3.979852   2.821318   3.082170
    25  H    2.481473   2.474575   3.519898   2.087704   2.674268
    26  H    2.883948   2.086284   2.696350   3.784540   3.396440
    27  H    2.562093   2.094214   2.700987   3.618791   2.515120
    28  H    3.343776   2.096860   3.658612   4.200318   3.603364
    29  C    6.384690   5.225500   6.759792   7.252787   6.306117
    30  N    7.482932   6.134928   8.070656   8.116188   7.516509
    31  O    5.270419   4.061342   5.722417   6.091494   5.248685
    32  O    6.667985   5.696135   6.892340   7.638151   6.498912
    33  H    7.621670   6.647115   7.825055   8.595400   7.438249
    34  H    8.121803   6.704024   8.686954   8.704129   8.255078
    35  H    7.905992   6.636673   8.576230   8.503948   7.833779
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.113206   0.000000
     8  C    6.727426   1.525387   0.000000
     9  H    8.226736   1.087607   2.173490   0.000000
    10  H    8.820958   1.084905   2.136519   1.766694   0.000000
    11  H    8.555566   1.085239   2.180039   1.767978   1.740380
    12  H    6.887592   2.145720   1.090457   3.060977   2.471568
    13  Cu   4.553354   4.225569   2.962479   4.285931   4.696941
    14  Cl   5.535028   5.708558   4.653138   5.709072   5.827867
    15  O    3.947871   5.322720   3.804113   5.798169   5.701897
    16  O    5.867011   4.178615   3.634939   3.635378   4.762618
    17  H    6.347477   4.806527   4.358758   4.203528   5.245118
    18  H    5.728510   4.649311   4.161134   4.026603   5.365865
    19  H    3.503905   6.259855   4.740670   6.715259   6.631600
    20  H    4.162368   5.133657   3.622917   5.712255   5.576943
    21  N    2.079937   6.701199   5.452831   6.793096   7.555362
    22  C    2.085167   7.060472   5.829505   6.948228   7.764876
    23  O    2.811314   5.956018   4.710731   5.879930   6.610366
    24  O    2.879291   7.972408   6.824795   7.744527   8.631985
    25  H    2.881060   8.806748   7.653735   8.575971   9.506695
    26  H    2.258275   7.156799   5.871709   7.370927   7.992948
    27  H    2.918666   6.685602   5.599746   6.673344   7.624841
    28  H    2.551439   5.768789   4.470385   5.911156   6.584704
    29  C    5.704234   2.566269   1.518620   2.858447   3.478237
    30  N    6.417408   2.498799   1.470266   2.799255   2.717401
    31  O    4.558034   3.606082   2.386082   3.737992   4.440467
    32  O    6.250605   2.973827   2.445830   3.242302   3.990072
    33  H    7.175150   2.583179   2.487771   2.974445   3.556981
    34  H    6.844003   2.980610   2.051192   3.470743   2.863116
    35  H    7.011109   2.500180   2.048984   2.452945   2.618404
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.478111   0.000000
    13  Cu   5.038305   3.487337   0.000000
    14  Cl   6.687409   5.078278   2.248725   0.000000
    15  O    5.884376   3.622161   2.373177   3.475367   0.000000
    16  O    5.022737   4.611922   2.351827   3.411415   4.690441
    17  H    5.722119   5.322037   2.873981   3.261718   5.237743
    18  H    5.360569   5.146649   2.945910   4.170188   5.151547
    19  H    6.812190   4.537110   3.031312   3.768352   0.938419
    20  H    5.534583   3.269307   2.900277   4.328437   0.946637
    21  N    6.976695   5.681849   4.009226   5.729730   3.785784
    22  C    7.658145   6.290982   3.307608   4.230409   3.883271
    23  O    6.615574   5.202294   2.108002   3.291735   3.053339
    24  O    8.645645   7.368385   4.124491   4.500316   4.934537
    25  H    9.428866   8.170173   5.025246   5.425559   5.637629
    26  H    7.334854   5.927278   4.681760   6.389160   3.959883
    27  H    6.878349   5.934670   4.449047   6.301039   4.584213
    28  H    6.099823   4.701249   3.097495   4.968234   2.953321
    29  C    2.860280   2.069241   2.797958   4.939409   3.588660
    30  N    3.442446   2.079937   2.056817   3.275857   3.346806
    31  O    4.044025   2.898470   2.033034   4.281619   2.928585
    32  O    2.792702   2.779904   4.032820   6.215541   4.592710
    33  H    2.092120   2.710087   4.683760   6.770257   5.221634
    34  H    3.883698   2.202705   2.611112   3.289122   3.357013
    35  H    3.563395   2.861856   2.500808   3.348202   4.224813
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954544   0.000000
    18  H    0.953364   1.524218   0.000000
    19  H    5.322595   5.804912   5.731564   0.000000
    20  H    5.080441   5.743330   5.469330   1.521319   0.000000
    21  N    5.011999   5.730071   4.741103   3.806762   3.661344
    22  C    4.042014   4.411507   3.856925   3.797214   4.326229
    23  O    3.108575   3.556248   3.131707   3.204061   3.553419
    24  O    4.453899   4.573948   4.221591   4.776042   5.493175
    25  H    5.322288   5.453148   4.995442   5.387146   6.136397
    26  H    5.907595   6.650719   5.686228   3.875612   3.665034
    27  H    5.009385   5.768266   4.573013   4.724245   4.401175
    28  H    4.302550   5.063824   4.176126   3.163965   2.830756
    29  C    3.400885   4.304216   3.612965   4.443178   3.282893
    30  N    2.966012   3.477130   3.738366   4.232876   3.542679
    31  O    2.942597   3.840419   3.078864   3.672268   2.800639
    32  O    4.340907   5.275888   4.336525   5.383891   4.100537
    33  H    4.895741   5.790627   4.958687   6.056751   4.692406
    34  H    3.832537   4.210020   4.661332   4.198510   3.594528
    35  H    2.580571   2.921497   3.426314   5.068071   4.499773
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.429675   0.000000
    23  O    2.652295   1.201478   0.000000
    24  O    3.615697   1.298359   2.171226   0.000000
    25  H    3.833857   1.902695   2.989806   0.960082   0.000000
    26  H    1.012733   3.271759   3.502815   4.431614   4.556057
    27  H    1.016455   2.909189   3.148125   3.965985   4.123231
    28  H    1.020700   2.442133   2.174933   3.730324   4.180647
    29  C    4.159971   4.896367   3.927750   5.988109   6.718798
    30  N    5.535241   5.308929   4.113162   6.141114   7.044668
    31  O    3.135628   3.682096   2.738056   4.797844   5.519808
    32  O    4.425372   5.628523   4.828542   6.754868   7.381858
    33  H    5.365482   6.551105   5.700906   7.662048   8.312964
    34  H    6.153790   5.892111   4.701643   6.706474   7.617234
    35  H    6.131757   5.655621   4.472989   6.334593   7.262083
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.634145   0.000000
    28  H    1.647479   1.634179   0.000000
    29  C    4.598368   4.177373   3.252248   0.000000
    30  N    6.071818   5.832432   4.531436   2.413925   0.000000
    31  O    3.709969   3.269531   2.190894   1.217841   2.632536
    32  O    4.734295   4.213907   3.700434   1.296238   3.629395
    33  H    5.622197   5.149998   4.631166   1.895021   3.871813
    34  H    6.600949   6.562975   5.140586   3.198726   1.007730
    35  H    6.770272   6.336342   5.166893   2.978578   1.010053
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160766   0.000000
    33  H    2.983908   0.957593   0.000000
    34  H    3.429419   4.371240   4.523691   0.000000
    35  H    3.211527   4.106050   4.284881   1.617923   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.68D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.607744   -1.476051   -0.340889
      2          6           0        3.381692   -0.910384    0.351258
      3          1           0        4.961690   -2.341648    0.207053
      4          1           0        5.416508   -0.751961   -0.330111
      5          1           0        4.400358   -1.768902   -1.365619
      6          1           0        3.643226   -0.553197    1.342838
      7          6           0       -4.207530   -1.174713   -0.607407
      8          6           0       -2.988563   -0.875793    0.259525
      9          1           0       -4.004060   -0.985875   -1.658991
     10          1           0       -5.025432   -0.536928   -0.289154
     11          1           0       -4.549366   -2.198400   -0.493585
     12          1           0       -3.221108   -1.116895    1.297257
     13         29           0       -0.538467    0.784967    0.136276
     14         17           0       -0.452350    3.025026    0.313705
     15          8           0       -0.067065    0.276930    2.406000
     16          8           0       -0.853544    0.747312   -2.194046
     17          1           0       -0.835398    1.610840   -2.600425
     18          1           0       -0.306913    0.187925   -2.739191
     19          1           0        0.693730    0.529238    2.894018
     20          1           0       -0.300603   -0.600741    2.672975
     21          7           0        2.345793   -1.969640    0.545032
     22          6           0        2.697031    0.272899   -0.321554
     23          8           0        1.512525    0.434928   -0.202220
     24          8           0        3.416101    1.126901   -0.984392
     25          1           0        4.343055    0.886372   -1.052654
     26          1           0        2.536814   -2.521646    1.372334
     27          1           0        2.312135   -2.609670   -0.243897
     28          1           0        1.411578   -1.568932    0.637239
     29          6           0       -1.765156   -1.723410   -0.042184
     30          7           0       -2.578772    0.535316    0.209259
     31          8           0       -0.648229   -1.238122   -0.031924
     32          8           0       -1.883948   -2.996707   -0.253928
     33          1           0       -2.790843   -3.304002   -0.244173
     34          1           0       -2.999813    1.049597    0.966728
     35          1           0       -2.907260    0.960399   -0.646082
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4982402      0.2808759      0.2182432
 Leave Link  202 at Tue Mar  9 23:48:00 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.1255043694 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2683
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     180
 GePol: Fraction of low-weight points (<1% of avg)   =       6.71%
 GePol: Cavity surface area                          =    354.691 Ang**2
 GePol: Cavity volume                                =    367.668 Ang**3
 Leave Link  301 at Tue Mar  9 23:48:01 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.00D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Tue Mar  9 23:48:05 2021, MaxMem=   805306368 cpu:         9.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Mar  9 23:48:06 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001296   -0.000695   -0.001184 Ang=   0.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77543584164    
 Leave Link  401 at Tue Mar  9 23:48:29 2021, MaxMem=   805306368 cpu:        54.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21595467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2683.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.99D-15 for   2307    415.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2683.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.07D-09 for   1925   1888.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.33D-15 for   1342.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.37D-15 for   1758    667.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1141.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.61D-16 for   2680   2634.
 E= -2901.18802011989    
 DIIS: error= 6.96D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18802011989     IErMin= 1 ErrMin= 6.96D-04
 ErrMax= 6.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 3.42D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.96D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.429 Goal=   None    Shift=    0.000
 Gap=     0.428 Goal=   None    Shift=    0.000
 RMSDP=2.42D-04 MaxDP=1.99D-02              OVMax= 6.78D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.40D-04    CP:  1.00D+00
 E= -2901.18882607373     Delta-E=       -0.000805953835 Rises=F Damp=F
 DIIS: error= 3.34D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18882607373     IErMin= 2 ErrMin= 3.34D-04
 ErrMax= 3.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 3.42D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03
 Coeff-Com:  0.649D-01 0.935D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.647D-01 0.935D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.30D-05 MaxDP=2.82D-03 DE=-8.06D-04 OVMax= 3.26D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.97D-05    CP:  1.00D+00  1.06D+00
 E= -2901.18884983719     Delta-E=       -0.000023763459 Rises=F Damp=F
 DIIS: error= 2.72D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18884983719     IErMin= 3 ErrMin= 2.72D-04
 ErrMax= 2.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 3.02D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
 Coeff-Com: -0.462D-01 0.488D+00 0.558D+00
 Coeff-En:   0.000D+00 0.341D+00 0.659D+00
 Coeff:     -0.460D-01 0.488D+00 0.558D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=1.10D-03 DE=-2.38D-05 OVMax= 1.43D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  1.00D+00  1.07D+00  7.49D-01
 E= -2901.18888796341     Delta-E=       -0.000038126227 Rises=F Damp=F
 DIIS: error= 5.64D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18888796341     IErMin= 4 ErrMin= 5.64D-05
 ErrMax= 5.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 2.51D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-01 0.109D+00 0.173D+00 0.736D+00
 Coeff:     -0.176D-01 0.109D+00 0.173D+00 0.736D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.72D-06 MaxDP=4.35D-04 DE=-3.81D-05 OVMax= 2.01D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.27D-06    CP:  1.00D+00  1.07D+00  7.86D-01  9.82D-01
 E= -2901.18888845877     Delta-E=       -0.000000495358 Rises=F Damp=F
 DIIS: error= 4.87D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18888845877     IErMin= 5 ErrMin= 4.87D-05
 ErrMax= 4.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 5.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-02-0.127D-01 0.156D-01 0.468D+00 0.533D+00
 Coeff:     -0.328D-02-0.127D-01 0.156D-01 0.468D+00 0.533D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.56D-06 MaxDP=1.27D-04 DE=-4.95D-07 OVMax= 1.40D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  1.00D+00  1.07D+00  7.91D-01  1.01D+00  8.61D-01
 E= -2901.18888880140     Delta-E=       -0.000000342628 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18888880140     IErMin= 6 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-08 BMatP= 3.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-02-0.155D-01-0.177D-01-0.422D-02 0.946D-01 0.942D+00
 Coeff:      0.133D-02-0.155D-01-0.177D-01-0.422D-02 0.946D-01 0.942D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.49D-07 MaxDP=7.14D-05 DE=-3.43D-07 OVMax= 1.70D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.89D-07    CP:  1.00D+00  1.07D+00  7.95D-01  1.04D+00  8.97D-01
                    CP:  1.13D+00
 E= -2901.18888889552     Delta-E=       -0.000000094116 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18888889552     IErMin= 7 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 9.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.652D-03-0.468D-02-0.676D-02-0.299D-01 0.641D-02 0.311D+00
 Coeff-Com:  0.724D+00
 Coeff:      0.652D-03-0.468D-02-0.676D-02-0.299D-01 0.641D-02 0.311D+00
 Coeff:      0.724D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=3.07D-05 DE=-9.41D-08 OVMax= 1.20D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.48D-07    CP:  1.00D+00  1.07D+00  7.96D-01  1.04D+00  9.31D-01
                    CP:  1.17D+00  1.36D+00
 E= -2901.18888895114     Delta-E=       -0.000000055620 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18888895114     IErMin= 8 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 5.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.948D-03 0.123D-01 0.137D-01-0.770D-02-0.815D-01-0.741D+00
 Coeff-Com:  0.307D+00 0.150D+01
 Coeff:     -0.948D-03 0.123D-01 0.137D-01-0.770D-02-0.815D-01-0.741D+00
 Coeff:      0.307D+00 0.150D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.81D-07 MaxDP=8.27D-05 DE=-5.56D-08 OVMax= 3.25D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.16D-07    CP:  1.00D+00  1.07D+00  7.97D-01  1.04D+00  9.84D-01
                    CP:  1.30D+00  2.53D+00  2.36D+00
 E= -2901.18888908153     Delta-E=       -0.000000130392 Rises=F Damp=F
 DIIS: error= 9.81D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18888908153     IErMin= 9 ErrMin= 9.81D-06
 ErrMax= 9.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 4.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-03 0.828D-03 0.162D-02 0.437D-01 0.175D-01-0.173D-01
 Coeff-Com: -0.116D+01-0.794D+00 0.290D+01
 Coeff:     -0.409D-03 0.828D-03 0.162D-02 0.437D-01 0.175D-01-0.173D-01
 Coeff:     -0.116D+01-0.794D+00 0.290D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=1.99D-04 DE=-1.30D-07 OVMax= 7.92D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  1.00D+00  1.07D+00  8.00D-01  1.04D+00  1.04D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18888929608     Delta-E=       -0.000000214549 Rises=F Damp=F
 DIIS: error= 5.11D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18888929608     IErMin=10 ErrMin= 5.11D-06
 ErrMax= 5.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 2.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-03-0.732D-02-0.745D-02 0.222D-01 0.706D-01 0.434D+00
 Coeff-Com: -0.724D+00-0.131D+01 0.136D+01 0.117D+01
 Coeff:      0.385D-03-0.732D-02-0.745D-02 0.222D-01 0.706D-01 0.434D+00
 Coeff:     -0.724D+00-0.131D+01 0.136D+01 0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=1.42D-04 DE=-2.15D-07 OVMax= 5.76D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.00D-07    CP:  1.00D+00  1.08D+00  8.03D-01  1.05D+00  1.11D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
 E= -2901.18888936280     Delta-E=       -0.000000066727 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18888936280     IErMin=11 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 1.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-03-0.309D-02-0.306D-02-0.830D-03 0.275D-01 0.161D+00
 Coeff-Com: -0.241D-01-0.319D+00-0.112D+00 0.427D+00 0.847D+00
 Coeff:      0.232D-03-0.309D-02-0.306D-02-0.830D-03 0.275D-01 0.161D+00
 Coeff:     -0.241D-01-0.319D+00-0.112D+00 0.427D+00 0.847D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.37D-07 MaxDP=3.20D-05 DE=-6.67D-08 OVMax= 1.38D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.65D-08    CP:  1.00D+00  1.08D+00  8.04D-01  1.05D+00  1.14D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.23D+00
 E= -2901.18888936853     Delta-E=       -0.000000005723 Rises=F Damp=F
 DIIS: error= 1.68D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18888936853     IErMin=12 ErrMin= 1.68D-06
 ErrMax= 1.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-10 BMatP= 2.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-04 0.810D-03 0.871D-03-0.372D-02-0.930D-02-0.566D-01
 Coeff-Com:  0.135D+00 0.202D+00-0.285D+00-0.159D+00 0.159D+00 0.102D+01
 Coeff:     -0.296D-04 0.810D-03 0.871D-03-0.372D-02-0.930D-02-0.566D-01
 Coeff:      0.135D+00 0.202D+00-0.285D+00-0.159D+00 0.159D+00 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.34D-05 DE=-5.72D-09 OVMax= 3.89D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.54D-08    CP:  1.00D+00  1.08D+00  8.04D-01  1.05D+00  1.14D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.29D+00  1.43D+00
 E= -2901.18888937036     Delta-E=       -0.000000001839 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18888937036     IErMin=13 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-10 BMatP= 7.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.724D-04 0.105D-02 0.103D-02-0.500D-03-0.926D-02-0.561D-01
 Coeff-Com:  0.335D-01 0.126D+00-0.179D-01-0.157D+00-0.216D+00 0.215D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.724D-04 0.105D-02 0.103D-02-0.500D-03-0.926D-02-0.561D-01
 Coeff:      0.335D-01 0.126D+00-0.179D-01-0.157D+00-0.216D+00 0.215D+00
 Coeff:      0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.27D-08 MaxDP=1.03D-05 DE=-1.84D-09 OVMax= 2.54D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.56D-08    CP:  1.00D+00  1.08D+00  8.04D-01  1.05D+00  1.14D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.32D+00  1.91D+00  1.61D+00
 E= -2901.18888937148     Delta-E=       -0.000000001115 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18888937148     IErMin=14 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 5.65D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-04-0.834D-03-0.935D-03 0.402D-02 0.114D-01 0.635D-01
 Coeff-Com: -0.165D+00-0.246D+00 0.361D+00 0.186D+00-0.211D+00-0.129D+01
 Coeff-Com:  0.579D-01 0.223D+01
 Coeff:      0.230D-04-0.834D-03-0.935D-03 0.402D-02 0.114D-01 0.635D-01
 Coeff:     -0.165D+00-0.246D+00 0.361D+00 0.186D+00-0.211D+00-0.129D+01
 Coeff:      0.579D-01 0.223D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=2.50D-05 DE=-1.12D-09 OVMax= 5.79D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.16D-08    CP:  1.00D+00  1.08D+00  8.05D-01  1.05D+00  1.15D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.39D+00  2.92D+00  3.00D+00  3.00D+00
 E= -2901.18888937429     Delta-E=       -0.000000002812 Rises=F Damp=F
 DIIS: error= 9.37D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18888937429     IErMin=15 ErrMin= 9.37D-07
 ErrMax= 9.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 4.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.748D-04-0.134D-02-0.139D-02 0.273D-02 0.134D-01 0.820D-01
 Coeff-Com: -0.115D+00-0.232D+00 0.198D+00 0.232D+00 0.801D-01-0.888D+00
 Coeff-Com: -0.885D+00 0.120D+01 0.131D+01
 Coeff:      0.748D-04-0.134D-02-0.139D-02 0.273D-02 0.134D-01 0.820D-01
 Coeff:     -0.115D+00-0.232D+00 0.198D+00 0.232D+00 0.801D-01-0.888D+00
 Coeff:     -0.885D+00 0.120D+01 0.131D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=2.62D-05 DE=-2.81D-09 OVMax= 5.97D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.00D+00  1.08D+00  8.05D-01  1.05D+00  1.15D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
 E= -2901.18888937606     Delta-E=       -0.000000001771 Rises=F Damp=F
 DIIS: error= 5.43D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18888937606     IErMin=16 ErrMin= 5.43D-07
 ErrMax= 5.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 2.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-04-0.110D-03-0.546D-04-0.101D-02-0.107D-02-0.148D-02
 Coeff-Com:  0.497D-01 0.484D-01-0.142D+00 0.321D-03 0.185D+00 0.379D+00
 Coeff-Com: -0.502D+00-0.806D+00 0.652D+00 0.114D+01
 Coeff:      0.197D-04-0.110D-03-0.546D-04-0.101D-02-0.107D-02-0.148D-02
 Coeff:      0.497D-01 0.484D-01-0.142D+00 0.321D-03 0.185D+00 0.379D+00
 Coeff:     -0.502D+00-0.806D+00 0.652D+00 0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.90D-05 DE=-1.77D-09 OVMax= 4.32D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.78D-08    CP:  1.00D+00  1.08D+00  8.05D-01  1.05D+00  1.15D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00
 E= -2901.18888937668     Delta-E=       -0.000000000621 Rises=F Damp=F
 DIIS: error= 2.60D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18888937668     IErMin=17 ErrMin= 2.60D-07
 ErrMax= 2.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.302D-03 0.330D-03-0.911D-03-0.367D-02-0.207D-01
 Coeff-Com:  0.436D-01 0.729D-01-0.934D-01-0.565D-01 0.349D-01 0.329D+00
 Coeff-Com:  0.652D-01-0.520D+00-0.151D+00 0.348D+00 0.952D+00
 Coeff:     -0.132D-04 0.302D-03 0.330D-03-0.911D-03-0.367D-02-0.207D-01
 Coeff:      0.436D-01 0.729D-01-0.934D-01-0.565D-01 0.349D-01 0.329D+00
 Coeff:      0.652D-01-0.520D+00-0.151D+00 0.348D+00 0.952D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.07D-08 MaxDP=5.80D-06 DE=-6.21D-10 OVMax= 1.34D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.08D+00  8.05D-01  1.05D+00  1.16D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00  1.32D+00
 E= -2901.18888937675     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 2.52D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18888937675     IErMin=18 ErrMin= 2.52D-07
 ErrMax= 2.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 3.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.733D-05 0.617D-04 0.333D-04 0.254D-03-0.170D-03-0.120D-02
 Coeff-Com: -0.114D-01-0.902D-02 0.349D-01-0.268D-02-0.510D-01-0.100D+00
 Coeff-Com:  0.150D+00 0.229D+00-0.215D+00-0.324D+00 0.309D-01 0.127D+01
 Coeff:     -0.733D-05 0.617D-04 0.333D-04 0.254D-03-0.170D-03-0.120D-02
 Coeff:     -0.114D-01-0.902D-02 0.349D-01-0.268D-02-0.510D-01-0.100D+00
 Coeff:      0.150D+00 0.229D+00-0.215D+00-0.324D+00 0.309D-01 0.127D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.99D-08 MaxDP=2.55D-06 DE=-6.91D-11 OVMax= 6.58D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.22D-09    CP:  1.00D+00  1.08D+00  8.05D-01  1.05D+00  1.16D+00
                    CP:  1.72D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00  1.47D+00  1.67D+00
 E= -2901.18888937699     Delta-E=       -0.000000000233 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18888937699     IErMin=19 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 1.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.662D-05-0.167D-03-0.185D-03 0.545D-03 0.217D-02 0.117D-01
 Coeff-Com: -0.263D-01-0.433D-01 0.581D-01 0.322D-01-0.262D-01-0.205D+00
 Coeff-Com: -0.230D-01 0.332D+00 0.645D-01-0.232D+00-0.548D+00 0.110D+00
 Coeff-Com:  0.149D+01
 Coeff:      0.662D-05-0.167D-03-0.185D-03 0.545D-03 0.217D-02 0.117D-01
 Coeff:     -0.263D-01-0.433D-01 0.581D-01 0.322D-01-0.262D-01-0.205D+00
 Coeff:     -0.230D-01 0.332D+00 0.645D-01-0.232D+00-0.548D+00 0.110D+00
 Coeff:      0.149D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.92D-08 MaxDP=2.17D-06 DE=-2.33D-10 OVMax= 6.01D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.90D-09    CP:  1.00D+00  1.08D+00  8.05D-01  1.05D+00  1.16D+00
                    CP:  1.72D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.06D+00  1.57D+00  2.43D+00  2.21D+00
 E= -2901.18888937685     Delta-E=        0.000000000135 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18888937699     IErMin=20 ErrMin= 1.94D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-12 BMatP= 1.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-05-0.273D-04 0.385D-05-0.211D-03 0.149D-03-0.342D-03
 Coeff-Com:  0.949D-02 0.922D-02-0.266D-01-0.218D-02 0.347D-01 0.856D-01
 Coeff-Com: -0.951D-01-0.188D+00 0.140D+00 0.242D+00 0.377D-01-0.869D+00
 Coeff-Com: -0.148D+00 0.177D+01
 Coeff:      0.398D-05-0.273D-04 0.385D-05-0.211D-03 0.149D-03-0.342D-03
 Coeff:      0.949D-02 0.922D-02-0.266D-01-0.218D-02 0.347D-01 0.856D-01
 Coeff:     -0.951D-01-0.188D+00 0.140D+00 0.242D+00 0.377D-01-0.869D+00
 Coeff:     -0.148D+00 0.177D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.00D-08 MaxDP=2.07D-06 DE= 1.35D-10 OVMax= 6.31D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18888937698     Delta-E=       -0.000000000133 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.18888937699     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 7.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.795D-04 0.787D-04-0.369D-03-0.143D-02-0.621D-02 0.178D-01
 Coeff-Com:  0.264D-01-0.387D-01-0.209D-01 0.197D-01 0.142D+00 0.134D-01
 Coeff-Com: -0.227D+00-0.501D-01 0.161D+00 0.385D+00-0.170D-01-0.111D+01
 Coeff-Com: -0.150D+00 0.185D+01
 Coeff:      0.795D-04 0.787D-04-0.369D-03-0.143D-02-0.621D-02 0.178D-01
 Coeff:      0.264D-01-0.387D-01-0.209D-01 0.197D-01 0.142D+00 0.134D-01
 Coeff:     -0.227D+00-0.501D-01 0.161D+00 0.385D+00-0.170D-01-0.111D+01
 Coeff:     -0.150D+00 0.185D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=2.40D-06 DE=-1.33D-10 OVMax= 6.83D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00
 E= -2901.18888937706     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 8.50D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18888937706     IErMin=20 ErrMin= 8.50D-08
 ErrMax= 8.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 4.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-04 0.962D-04-0.135D-03 0.736D-03-0.463D-02-0.571D-02
 Coeff-Com:  0.139D-01 0.124D-02-0.197D-01-0.435D-01 0.650D-01 0.109D+00
 Coeff-Com: -0.117D+00-0.152D+00 0.556D-01 0.678D+00-0.158D+00-0.147D+01
 Coeff-Com:  0.538D+00 0.151D+01
 Coeff:     -0.291D-04 0.962D-04-0.135D-03 0.736D-03-0.463D-02-0.571D-02
 Coeff:      0.139D-01 0.124D-02-0.197D-01-0.435D-01 0.650D-01 0.109D+00
 Coeff:     -0.117D+00-0.152D+00 0.556D-01 0.678D+00-0.158D+00-0.147D+01
 Coeff:      0.538D+00 0.151D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=2.30D-06 DE=-7.46D-11 OVMax= 6.56D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.12D-09    CP:  1.00D+00  1.95D+00
 E= -2901.18888937699     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18888937706     IErMin=20 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 2.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.648D-04 0.176D-03 0.308D-03-0.359D-02-0.379D-02 0.839D-02
 Coeff-Com:  0.332D-02-0.829D-02-0.370D-01 0.125D-01 0.710D-01-0.172D-01
 Coeff-Com: -0.675D-01-0.727D-01 0.149D+00 0.273D+00-0.302D+00-0.487D+00
 Coeff-Com:  0.388D+00 0.109D+01
 Coeff:      0.648D-04 0.176D-03 0.308D-03-0.359D-02-0.379D-02 0.839D-02
 Coeff:      0.332D-02-0.829D-02-0.370D-01 0.125D-01 0.710D-01-0.172D-01
 Coeff:     -0.675D-01-0.727D-01 0.149D+00 0.273D+00-0.302D+00-0.487D+00
 Coeff:      0.388D+00 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.51D-09 MaxDP=9.76D-07 DE= 7.19D-11 OVMax= 2.60D-06

 Error on total polarization charges =  0.01212
 SCF Done:  E(UBHandHLYP) =  -2901.18888938     A.U. after   23 cycles
            NFock= 23  Conv=0.85D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896895697921D+03 PE=-1.078577784723D+04 EE= 3.021567755558D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 00:42:12 2021, MaxMem=   805306368 cpu:      6915.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Wed Mar 10 00:42:31 2021, MaxMem=   805306368 cpu:        39.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 00:42:32 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 00:46:55 2021, MaxMem=   805306368 cpu:       574.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.85743783D+00-7.51780528D+00 7.31309954D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000209064   -0.000503898   -0.000041055
      2        6           0.000025249   -0.000173880   -0.000286253
      3        1           0.000279157   -0.000562712   -0.000336493
      4        1           0.000309242    0.001094630   -0.000218952
      5        1           0.000382472   -0.000206294    0.000975557
      6        1          -0.000321486    0.000102846   -0.000211248
      7        6          -0.000138910   -0.000710594   -0.000303460
      8        6           0.000066993    0.001201610    0.000623250
      9        1          -0.000488014    0.000468860    0.002162301
     10        1          -0.001184100   -0.000392720   -0.000421546
     11        1          -0.000181078   -0.000542342   -0.000065262
     12        1           0.000216277   -0.000354887   -0.001667568
     13       29          -0.000462528   -0.000150464    0.000043139
     14       17          -0.000050907    0.000198985    0.000090817
     15        8           0.013391840    0.005703957   -0.015816278
     16        8           0.000458144   -0.000780190    0.000957102
     17        1          -0.000288392   -0.000091780   -0.000051979
     18        1          -0.000450500    0.000289570   -0.000821683
     19        1          -0.009251486   -0.010655810    0.009540101
     20        1          -0.003550828    0.005474553    0.005548442
     21        7           0.001181497   -0.000178226   -0.001640635
     22        6           0.000471046    0.000712999   -0.000935182
     23        8          -0.000342494    0.000628297    0.000245154
     24        8          -0.003294489   -0.001292238    0.000309498
     25        1           0.002462926    0.000667555    0.000632952
     26        1          -0.000723552    0.000493170    0.000724699
     27        1           0.000225532   -0.000511943    0.000616229
     28        1          -0.000470274    0.000247788   -0.000474341
     29        6           0.000874174    0.000886768   -0.000253152
     30        7           0.000224146    0.000078275    0.000164689
     31        8           0.000005007   -0.000565389    0.000402722
     32        8           0.000844782   -0.000565620    0.000475338
     33        1           0.000043184    0.000042149   -0.000064207
     34        1          -0.000113917   -0.000081118   -0.000222512
     35        1          -0.000357776    0.000028092    0.000319820
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015816278 RMS     0.002889816
 Leave Link  716 at Wed Mar 10 00:46:56 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  39 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37   39   38
 ITU=  0  0 -1  0  0  0  1  0 -1  0  0  1  0  0  0 -1  0  0  0  0
 ITU=  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.60983.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.79235   0.00021   0.00914   0.00000   0.00914  -7.78321
    Y1       -3.46898  -0.00050   0.00077   0.00000   0.00077  -3.46821
    Z1       -0.74683  -0.00004  -0.01051   0.00000  -0.01051  -0.75734
    X2       -5.33887   0.00003   0.00491   0.00000   0.00491  -5.33396
    Y2       -2.96560  -0.00017  -0.00401   0.00000  -0.00401  -2.96961
    Z2        0.64907  -0.00029  -0.00145   0.00000  -0.00145   0.64762
    X3       -9.30976   0.00028   0.00237   0.00000   0.00237  -9.30739
    Y3       -2.42758  -0.00056  -0.01300   0.00000  -0.01300  -2.44058
    Z3        0.15214  -0.00034  -0.00626   0.00000  -0.00626   0.14588
    X4       -8.29290   0.00031   0.01524   0.00000   0.01524  -8.27766
    Y4       -5.45447   0.00109  -0.00150   0.00000  -0.00150  -5.45597
    Z4       -0.62086  -0.00022  -0.03273   0.00000  -0.03273  -0.65359
    X5       -7.68589   0.00038   0.01521   0.00000   0.01521  -7.67069
    Y5       -2.91811  -0.00021   0.01779   0.00000   0.01779  -2.90031
    Z5       -2.72039   0.00098  -0.00454   0.00000  -0.00454  -2.72492
    X6       -5.45905  -0.00032   0.00110   0.00000   0.00110  -5.45795
    Y6       -3.67829   0.00010  -0.01060   0.00000  -0.01060  -3.68889
    Z6        2.56966  -0.00021  -0.00416   0.00000  -0.00416   2.56550
    X7        6.33681  -0.00014   0.00050   0.00000   0.00050   6.33731
    Y7        5.37863  -0.00071  -0.00695   0.00000  -0.00695   5.37168
    Z7       -1.15756  -0.00030   0.00398   0.00000   0.00398  -1.15358
    X8        4.66879   0.00007  -0.00074   0.00000  -0.00074   4.66805
    Y8        3.72598   0.00120  -0.00594   0.00000  -0.00594   3.72004
    Z8        0.51446   0.00062   0.00172   0.00000   0.00172   0.51618
    X9        6.31220  -0.00049  -0.00293   0.00000  -0.00293   6.30927
    Y9        4.73939   0.00047  -0.00411   0.00000  -0.00411   4.73528
    Z9       -3.11075   0.00216   0.00351   0.00000   0.00351  -3.10723
   X10        8.26161  -0.00118   0.00165   0.00000   0.00165   8.26326
   Y10        5.29078  -0.00039  -0.01175   0.00000  -0.01175   5.27904
   Z10       -0.45711  -0.00042   0.00146   0.00000   0.00146  -0.45565
   X11        5.77931  -0.00018   0.00293   0.00000   0.00293   5.78224
   Y11        7.35126  -0.00054  -0.00649   0.00000  -0.00649   7.34477
   Z11       -1.09669  -0.00007   0.00825   0.00000   0.00825  -1.08844
   X12        4.68487   0.00022  -0.00125   0.00000  -0.00125   4.68362
   Y12        4.47584  -0.00035  -0.00852   0.00000  -0.00852   4.46732
   Z12        2.43378  -0.00167   0.00201   0.00000   0.00201   2.43578
   X13        2.60321  -0.00046  -0.00572   0.00000  -0.00572   2.59749
   Y13       -1.47729  -0.00015  -0.00105   0.00000  -0.00105  -1.47834
   Z13        0.52159   0.00004  -0.00443   0.00000  -0.00443   0.51715
   X14        4.82020  -0.00005  -0.00709   0.00000  -0.00709   4.81311
   Y14       -5.03949   0.00020  -0.00152   0.00000  -0.00152  -5.04100
   Z14        1.19518   0.00009   0.00263   0.00000   0.00263   1.19782
   X15        1.12605   0.01339   0.00091   0.00000   0.00091   1.12696
   Y15       -0.90677   0.00570   0.03102   0.00000   0.03102  -0.87575
   Z15        4.71737  -0.01582  -0.02338   0.00000  -0.02338   4.69400
   X16        3.26455   0.00046  -0.01517   0.00000  -0.01517   3.24938
   Y16       -1.37023  -0.00078   0.00106   0.00000   0.00106  -1.36917
   Z16       -3.87194   0.00096  -0.00440   0.00000  -0.00440  -3.87634
   X17        4.18518  -0.00029  -0.02261   0.00000  -0.02261   4.16257
   Y17       -2.78571  -0.00009   0.00048   0.00000   0.00048  -2.78523
   Z17       -4.50649  -0.00005  -0.01450   0.00000  -0.01450  -4.52099
   X18        1.86716  -0.00045  -0.01321   0.00000  -0.01321   1.85395
   Y18       -1.14472   0.00029   0.01753   0.00000   0.01753  -1.12719
   Z18       -4.98647  -0.00082  -0.00984   0.00000  -0.00984  -4.99631
   X19        0.15922  -0.00925  -0.00183   0.00000  -0.00183   0.15739
   Y19       -2.04725  -0.01066   0.02371   0.00000   0.02371  -2.02355
   Z19        5.67096   0.00954   0.02471   0.00000   0.02471   5.69567
   X20        0.53980  -0.00355   0.00431   0.00000   0.00431   0.54411
   Y20        0.74212   0.00547   0.04635   0.00000   0.04635   0.78847
   Z20        5.08831   0.00555   0.00195   0.00000   0.00195   5.09027
   X21       -4.85562   0.00118   0.00443   0.00000   0.00443  -4.85118
   Y21       -0.19153  -0.00018  -0.00412   0.00000  -0.00412  -0.19565
   Z21        0.85872  -0.00164   0.00910   0.00000   0.00910   0.86782
   X22       -2.95729   0.00047   0.00298   0.00000   0.00298  -2.95431
   Y22       -4.16686   0.00071  -0.00360   0.00000  -0.00360  -4.17047
   Z22       -0.43520  -0.00094  -0.00420   0.00000  -0.00420  -0.43941
   X23       -0.94418  -0.00034   0.00265   0.00000   0.00265  -0.94152
   Y23       -3.14848   0.00063   0.00027   0.00000   0.00027  -3.14821
   Z23       -0.17972   0.00025  -0.01531   0.00000  -0.01531  -0.19503
   X24       -3.12002  -0.00329   0.00165   0.00000   0.00165  -3.11837
   Y24       -6.34240  -0.00129  -0.01033   0.00000  -0.01033  -6.35273
   Z24       -1.55790   0.00031   0.01078   0.00000   0.01078  -1.54711
   X25       -4.81787   0.00246   0.00260   0.00000   0.00260  -4.81526
   Y25       -6.95894   0.00067  -0.01133   0.00000  -0.01133  -6.97027
   Z25       -1.72776   0.00063   0.02347   0.00000   0.02347  -1.70429
   X26       -5.81176  -0.00072  -0.00193   0.00000  -0.00193  -5.81369
   Y26        0.56800   0.00049  -0.01068   0.00000  -0.01068   0.55732
   Z26        2.33231   0.00072   0.00944   0.00000   0.00944   2.34175
   X27       -5.40889   0.00023   0.00741   0.00000   0.00741  -5.40147
   Y27        0.74531  -0.00051   0.00102   0.00000   0.00102   0.74632
   Z27       -0.72424   0.00062   0.01147   0.00000   0.01147  -0.71277
   X28       -2.97926  -0.00047   0.00310   0.00000   0.00310  -2.97616
   Y28        0.18591   0.00025  -0.00225   0.00000  -0.00225   0.18366
   Z28        1.09802  -0.00047   0.01656   0.00000   0.01656   1.11458
   X29        1.88654   0.00087  -0.00035   0.00000  -0.00035   1.88619
   Y29        3.71290   0.00089  -0.00164   0.00000  -0.00164   3.71126
   Z29       -0.18876  -0.00025  -0.00020   0.00000  -0.00020  -0.18896
   X30        5.52380   0.00022  -0.00235   0.00000  -0.00235   5.52146
   Y30        1.08501   0.00008  -0.00620   0.00000  -0.00620   1.07881
   Z30        0.63173   0.00016  -0.00132   0.00000  -0.00132   0.63041
   X31        0.65169   0.00001  -0.00226   0.00000  -0.00226   0.64942
   Y31        1.77282  -0.00057   0.00004   0.00000   0.00004   1.77286
   Z31       -0.10159   0.00040  -0.00561   0.00000  -0.00561  -0.10720
   X32        0.74550   0.00084   0.00093   0.00000   0.00093   0.74643
   Y32        5.79821  -0.00057   0.00109   0.00000   0.00109   5.79930
   Z32       -0.78016   0.00048   0.00436   0.00000   0.00436  -0.77579
   X33        1.83820   0.00004   0.00060   0.00000   0.00060   1.83880
   Y33        7.24045   0.00004   0.00067   0.00000   0.00067   7.24112
   Z33       -0.80371  -0.00006   0.00869   0.00000   0.00869  -0.79502
   X34        6.65812  -0.00011  -0.00535   0.00000  -0.00535   6.65277
   Y34        0.82266  -0.00008  -0.01092   0.00000  -0.01092   0.81174
   Z34        2.13871  -0.00022  -0.00090   0.00000  -0.00090   2.13781
   X35        6.56331  -0.00036  -0.00183   0.00000  -0.00183   6.56148
   Y35        0.66573   0.00003  -0.00531   0.00000  -0.00531   0.66043
   Z35       -0.91322   0.00032  -0.00037   0.00000  -0.00037  -0.91359
         Item               Value     Threshold  Converged?
 Maximum Force            0.015816     0.000450     NO 
 RMS     Force            0.002890     0.000300     NO 
 Maximum Displacement     0.046352     0.001800     NO 
 RMS     Displacement     0.010608     0.001200     NO 
 Predicted change in Energy=-1.814592D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 00:46:56 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.118696   -1.835296   -0.400768
      2          6           0       -2.822610   -1.571450    0.342703
      3          1           0       -4.925259   -1.291499    0.077197
      4          1           0       -4.380347   -2.887174   -0.345867
      5          1           0       -4.059153   -1.534779   -1.441968
      6          1           0       -2.888221   -1.952075    1.357606
      7          6           0        3.353558    2.842571   -0.610448
      8          6           0        2.470228    1.968560    0.273150
      9          1           0        3.338722    2.505802   -1.644277
     10          1           0        4.372731    2.793546   -0.241117
     11          1           0        3.059830    3.886686   -0.575977
     12          1           0        2.478465    2.364005    1.288961
     13         29           0        1.374531   -0.782302    0.273664
     14         17           0        2.546988   -2.667584    0.633857
     15          8           0        0.596360   -0.463427    2.483955
     16          8           0        1.719498   -0.724532   -2.051271
     17          1           0        2.202736   -1.473880   -2.392406
     18          1           0        0.981066   -0.596485   -2.643932
     19          1           0        0.083287   -1.070815    3.014016
     20          1           0        0.287932    0.417240    2.693653
     21          7           0       -2.567136   -0.103534    0.459233
     22          6           0       -1.563354   -2.206916   -0.232524
     23          8           0       -0.498233   -1.665961   -0.103205
     24          8           0       -1.650172   -3.361718   -0.818698
     25          1           0       -2.548128   -3.688506   -0.901872
     26          1           0       -3.076473    0.294921    1.239203
     27          1           0       -2.858337    0.394938   -0.377180
     28          1           0       -1.574918    0.097190    0.589813
     29          6           0        0.998128    1.963916   -0.099994
     30          7           0        2.921830    0.570881    0.333599
     31          8           0        0.343660    0.938159   -0.056728
     32          8           0        0.394993    3.068858   -0.410533
     33          1           0        0.973054    3.831833   -0.420707
     34          1           0        3.520495    0.429557    1.131282
     35          1           0        3.472183    0.349482   -0.483449
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517302   0.000000
     3  H    1.083840   2.137756   0.000000
     4  H    1.085322   2.152163   1.738417   0.000000
     5  H    1.085335   2.171505   1.765556   1.770191   0.000000
     6  H    2.149322   1.085913   2.495061   2.450035   3.063141
     7  C    8.818219   7.650956   9.279127   9.628773   8.648751
     8  C    7.637893   6.367939   8.084529   8.419722   7.605776
     9  H    8.718058   7.650757   9.256151   9.505476   8.431831
    10  H    9.672436   8.436052  10.160784  10.435417   9.553696
    11  H    9.181667   8.077024   9.539490  10.064510   8.990113
    12  H    8.000741   6.669678   8.345431   8.791522   8.086961
    13  Cu   5.633756   4.271243   6.323388   6.158972   5.747568
    14  Cl   6.796654   5.488066   7.618265   6.999718   7.016652
    15  O    5.695210   4.183543   6.080005   6.216917   6.183402
    16  O    6.167858   5.203761   7.000330   6.692797   5.866903
    17  H    6.637601   5.722276   7.545894   7.037237   6.333900
    18  H    5.707365   4.933407   6.540051   6.266827   5.265826
    19  H    5.468258   3.978792   5.810261   5.874692   6.101710
    20  H    5.836757   4.376908   6.078075   6.476934   6.309587
    21  N    2.479101   1.494531   2.667949   3.418270   2.808761
    22  C    2.587699   1.523295   3.498045   2.900181   2.853688
    23  O    3.636615   2.368648   4.446495   4.076893   3.806526
    24  O    2.932276   2.434856   3.976761   2.811159   3.086967
    25  H    2.480359   2.471080   3.514964   2.075645   2.685785
    26  H    2.883324   2.086025   2.699073   3.786590   3.391480
    27  H    2.561836   2.094324   2.706047   3.617977   2.509888
    28  H    3.344631   2.098132   3.662787   4.201471   3.600399
    29  C    6.380155   5.224255   6.761334   7.247174   6.294271
    30  N    7.476496   6.130926   8.069139   8.108120   7.504702
    31  O    5.265267   4.059920   5.722833   6.085476   5.236322
    32  O    6.665149   5.696735   6.896062   7.634290   6.488200
    33  H    7.618574   6.647204   7.828571   8.591249   7.427422
    34  H    8.113814   6.697825   8.683541   8.695170   8.242044
    35  H    7.899465   6.633018   8.574624   8.494534   7.822418
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.113056   0.000000
     8  C    6.727585   1.524766   0.000000
     9  H    8.225496   1.087399   2.172426   0.000000
    10  H    8.820332   1.085137   2.136490   1.766587   0.000000
    11  H    8.556237   1.085191   2.178956   1.768017   1.740918
    12  H    6.887277   2.145359   1.090099   3.060070   2.472628
    13  Cu   4.551303   4.223494   2.961046   4.283476   4.694772
    14  Cl   5.529671   5.706195   4.650789   5.707947   5.824334
    15  O    3.953105   5.301612   3.783333   5.777470   5.682858
    16  O    5.861602   4.179755   3.635832   3.636288   4.763736
    17  H    6.341065   4.809523   4.362010   4.205714   5.248604
    18  H    5.728989   4.646599   4.160100   4.022690   5.363695
    19  H    3.514281   6.256677   4.737894   6.714889   6.627859
    20  H    4.181701   5.118337   3.609410   5.699740   5.562849
    21  N    2.080210   6.699132   5.450068   6.790622   7.552835
    22  C    2.085361   7.058056   5.827528   6.945005   7.761559
    23  O    2.815648   5.951508   4.707776   5.873732   6.605492
    24  O    2.873353   7.973324   6.825079   7.745866   8.631121
    25  H    2.869860   8.807372   7.652906   8.577623   9.505361
    26  H    2.257975   7.159401   5.873688   7.372731   7.995318
    27  H    2.918707   6.680791   5.593999   6.668195   7.619724
    28  H    2.552207   5.767809   4.468278   5.910704   6.582956
    29  C    5.706426   2.565277   1.518662   2.856016   3.477951
    30  N    6.416431   2.497637   1.470070   2.798162   2.715816
    31  O    4.560576   3.604563   2.385967   3.734730   4.439581
    32  O    6.254245   2.973933   2.446360   3.241095   3.990852
    33  H    7.178122   2.584849   2.488926   2.975209   3.559228
    34  H    6.840690   2.980626   2.051337   3.470959   2.863255
    35  H    7.010092   2.499138   2.048846   2.452559   2.615943
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.476799   0.000000
    13  Cu   5.036027   3.485505   0.000000
    14  Cl   6.684696   5.074520   2.249152   0.000000
    15  O    5.861344   3.600653   2.364871   3.476510   0.000000
    16  O    5.023576   4.612184   2.351098   3.416154   4.679518
    17  H    5.724481   5.325209   2.876132   3.271346   5.232624
    18  H    5.356913   5.145324   2.949867   4.181563   5.144019
    19  H    6.806224   4.528873   3.043038   3.779505   0.955578
    20  H    5.514612   3.249844   2.911347   4.343067   0.956387
    21  N    6.975404   5.677613   4.003986   5.723558   3.773160
    22  C    7.656616   6.288444   3.304076   4.225842   3.883732
    23  O    6.611748   5.199951   2.104788   3.289359   3.055752
    24  O    8.647682   7.366938   4.122557   4.495319   4.935030
    25  H    9.430744   8.166963   5.021471   5.418575   5.634960
    26  H    7.338247   5.927978   4.680183   6.384841   3.951481
    27  H    6.874338   5.927454   4.441472   6.294346   4.567037
    28  H    6.099200   4.696507   3.093979   4.963470   2.935391
    29  C    2.859059   2.068977   2.796965   4.938452   3.567942
    30  N    3.441066   2.079564   2.056411   3.273884   3.331912
    31  O    4.042401   2.898501   2.032693   4.281699   2.912623
    32  O    2.792413   2.779560   4.032252   6.215192   4.571176
    33  H    2.093264   2.709935   4.683329   6.769919   5.198867
    34  H    3.883128   2.202903   2.609458   3.284422   3.343308
    35  H    3.562359   2.861331   2.500859   3.347693   4.211492
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954680   0.000000
    18  H    0.955471   1.524980   0.000000
    19  H    5.334251   5.820990   5.748337   0.000000
    20  H    5.085993   5.754198   5.477033   1.535845   0.000000
    21  N    5.006346   5.723755   4.739449   3.806218   3.662684
    22  C    4.035148   4.402938   3.857778   3.813420   4.344648
    23  O    3.098319   3.545782   3.128482   3.226366   3.574940
    24  O    4.452939   4.570054   4.231006   4.789866   5.511205
    25  H    5.321550   5.449492   5.005055   5.395446   6.150463
    26  H    5.904899   6.647352   5.686560   3.872890   3.667371
    27  H    5.001237   5.759173   4.567506   4.722478   4.396536
    28  H    4.301596   5.062861   4.179874   3.160798   2.828213
    29  C    3.399354   4.304030   3.609372   4.443376   3.271246
    30  N    2.968383   3.482706   3.740989   4.235225   3.539898
    31  O    2.938652   3.837901   3.074906   3.678756   2.799832
    32  O    4.340063   5.275626   4.332009   5.381598   4.083933
    33  H    4.896569   5.792263   4.955079   6.051857   4.672052
    34  H    3.834600   4.216151   4.664086   4.196452   3.590351
    35  H    2.585242   2.929209   3.430482   5.072881   4.498668
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.431115   0.000000
    23  O    2.652899   1.201597   0.000000
    24  O    3.617968   1.297963   2.171286   0.000000
    25  H    3.834709   1.900768   2.988415   0.959184   0.000000
    26  H    1.013185   3.273331   3.506342   4.431738   4.553136
    27  H    1.016297   2.909906   3.145228   3.970777   4.128686
    28  H    1.020704   2.446482   2.179043   3.735453   4.183749
    29  C    4.159110   4.896386   3.926209   5.991028   6.720775
    30  N    5.531669   5.305989   4.109877   6.139733   7.041960
    31  O    3.134338   3.682268   2.737222   4.800511   5.521117
    32  O    4.426599   5.630329   4.828128   6.760297   7.386836
    33  H    5.366037   6.552500   5.700108   7.667261   8.317797
    34  H    6.147771   5.886975   4.697375   6.701641   7.610542
    35  H    6.129213   5.652854   4.468870   6.334345   7.261169
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.634099   0.000000
    28  H    1.647869   1.634287   0.000000
    29  C    4.602322   4.172631   3.252856   0.000000
    30  N    6.072553   5.826362   4.528882   2.414369   0.000000
    31  O    3.713556   3.263520   2.192302   1.217530   2.633288
    32  O    4.739982   4.211309   3.702979   1.296574   3.630224
    33  H    5.627052   5.147203   4.632588   1.895415   3.873050
    34  H    6.599224   6.554858   5.134871   3.198849   1.007309
    35  H    6.771661   6.331575   5.166118   2.978990   1.009689
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160484   0.000000
    33  H    2.983616   0.957282   0.000000
    34  H    3.429625   4.371713   4.524778   0.000000
    35  H    3.211898   4.107240   4.286765   1.617437   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.86D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.600904   -1.479713   -0.344268
      2          6           0        3.378412   -0.912016    0.352467
      3          1           0        4.960308   -2.342327    0.204764
      4          1           0        5.408716   -0.754894   -0.343943
      5          1           0        4.386102   -1.776337   -1.365946
      6          1           0        3.643377   -0.554831    1.343134
      7          6           0       -4.207696   -1.164328   -0.609001
      8          6           0       -2.988682   -0.869122    0.258044
      9          1           0       -4.002564   -0.976698   -1.660263
     10          1           0       -5.024006   -0.523479   -0.292024
     11          1           0       -4.552249   -2.186980   -0.494523
     12          1           0       -3.221302   -1.110243    1.295380
     13         29           0       -0.535452    0.784507    0.135692
     14         17           0       -0.445609    3.024310    0.319803
     15          8           0       -0.078771    0.260091    2.396012
     16          8           0       -0.845431    0.746557   -2.194573
     17          1           0       -0.822346    1.608205   -2.604991
     18          1           0       -0.304944    0.180278   -2.742413
     19          1           0        0.685320    0.515101    2.910078
     20          1           0       -0.319817   -0.622216    2.675490
     21          7           0        2.341125   -1.969723    0.549728
     22          6           0        2.696605    0.272221   -0.320698
     23          8           0        1.511252    0.433498   -0.207711
     24          8           0        3.419890    1.129235   -0.974221
     25          1           0        4.346412    0.888747   -1.035505
     26          1           0        2.535528   -2.522064    1.376572
     27          1           0        2.304293   -2.609952   -0.238695
     28          1           0        1.407417   -1.568733    0.645821
     29          6           0       -1.767690   -1.719896   -0.044769
     30          7           0       -2.576102    0.540989    0.208304
     31          8           0       -0.649749   -1.237707   -0.035851
     32          8           0       -1.889489   -2.993376   -0.255762
     33          1           0       -2.796557   -3.299148   -0.244761
     34          1           0       -2.994243    1.056070    0.966275
     35          1           0       -2.903886    0.967429   -0.646201
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4990410      0.2812201      0.2184892
 Leave Link  202 at Wed Mar 10 00:46:56 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.9822867028 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2680
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.51D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.64%
 GePol: Cavity surface area                          =    354.700 Ang**2
 GePol: Cavity volume                                =    367.742 Ang**3
 Leave Link  301 at Wed Mar 10 00:46:57 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.01D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 00:47:03 2021, MaxMem=   805306368 cpu:        12.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 00:47:03 2021, MaxMem=   805306368 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000503   -0.000271   -0.000463 Ang=   0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000793    0.000424    0.000720 Ang=  -0.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.90D-01
 Max alpha theta=  0.524 degrees.
 Max  beta theta=  0.530 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Mar 10 00:47:10 2021, MaxMem=   805306368 cpu:        15.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21547200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2670.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.53D-15 for   2440    756.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   2670.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.51D-11 for   2436   2429.
 E= -2901.18932100445    
 DIIS: error= 8.30D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18932100445     IErMin= 1 ErrMin= 8.30D-06
 ErrMax= 8.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 2.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   114.845 Goal=   None    Shift=    0.000
 Gap=   324.100 Goal=   None    Shift=    0.000
 RMSDP=2.98D-06 MaxDP=4.72D-04              OVMax= 5.90D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.75D-06    CP:  1.00D+00
 E= -2901.18932104532     Delta-E=       -0.000000040874 Rises=F Damp=F
 DIIS: error= 4.02D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18932104532     IErMin= 2 ErrMin= 4.02D-06
 ErrMax= 4.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 2.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D+00 0.823D+00
 Coeff:      0.177D+00 0.823D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=2.25D-05 DE=-4.09D-08 OVMax= 2.85D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.32D-07    CP:  1.00D+00  1.02D+00
 E= -2901.18932104844     Delta-E=       -0.000000003114 Rises=F Damp=F
 DIIS: error= 2.63D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18932104844     IErMin= 3 ErrMin= 2.63D-06
 ErrMax= 2.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 3.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-01 0.416D+00 0.607D+00
 Coeff:     -0.229D-01 0.416D+00 0.607D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=1.73D-05 DE=-3.11D-09 OVMax= 1.35D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.65D-08    CP:  1.00D+00  1.04D+00  7.05D-01
 E= -2901.18932105132     Delta-E=       -0.000000002884 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18932105132     IErMin= 4 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 1.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-01 0.105D+00 0.197D+00 0.710D+00
 Coeff:     -0.124D-01 0.105D+00 0.197D+00 0.710D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=1.55D-06 DE=-2.88D-09 OVMax= 1.24D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.44D-08    CP:  1.00D+00  1.04D+00  7.16D-01  1.02D+00
 E= -2901.18932105144     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18932105144     IErMin= 5 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 3.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-02 0.102D-01 0.439D-01 0.426D+00 0.524D+00
 Coeff:     -0.442D-02 0.102D-01 0.439D-01 0.426D+00 0.524D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=7.87D-07 DE=-1.25D-10 OVMax= 7.64D-07

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.04D-09    CP:  1.00D+00  1.04D+00  7.14D-01  1.10D+00  9.76D-01
 E= -2901.18932105148     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 6.15D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18932105148     IErMin= 6 ErrMin= 6.15D-08
 ErrMax= 6.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-12 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-04-0.894D-02-0.825D-02 0.459D-01 0.162D+00 0.809D+00
 Coeff:      0.387D-04-0.894D-02-0.825D-02 0.459D-01 0.162D+00 0.809D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.55D-09 MaxDP=6.98D-07 DE=-3.18D-11 OVMax= 4.11D-07

 Error on total polarization charges =  0.01214
 SCF Done:  E(UBHandHLYP) =  -2901.18932105     A.U. after    6 cycles
            NFock=  6  Conv=0.46D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896851182550D+03 PE=-1.078751980597D+04 EE= 3.022497015669D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 01:00:26 2021, MaxMem=   805306368 cpu:      1836.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 01:00:38 2021, MaxMem=   805306368 cpu:        40.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 01:00:38 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 01:03:28 2021, MaxMem=   805306368 cpu:       574.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.84549285D+00-7.51582847D+00 7.67185961D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000175264   -0.000331620    0.000088843
      2        6          -0.000079308   -0.000096534   -0.000415667
      3        1           0.000324059   -0.000523401   -0.000328000
      4        1           0.000227690    0.000889472   -0.000027409
      5        1           0.000272722   -0.000138413    0.000701484
      6        1          -0.000326814    0.000079551   -0.000228928
      7        6           0.000085732   -0.000493471   -0.000262857
      8        6           0.000069027    0.001110193    0.000554901
      9        1          -0.000467034    0.000470095    0.002005495
     10        1          -0.001346925   -0.000345234   -0.000443185
     11        1          -0.000095581   -0.000494681   -0.000129365
     12        1           0.000254207   -0.000245119   -0.001428582
     13       29          -0.000344223   -0.000184934   -0.000068858
     14       17          -0.000050425    0.000171281    0.000098648
     15        8          -0.001103923    0.002908933   -0.002346086
     16        8          -0.001092128   -0.000644369   -0.000720235
     17        1          -0.000276494    0.000019940    0.000070390
     18        1           0.001216072    0.000058798    0.000688370
     19        1           0.001433403    0.001257998   -0.000992715
     20        1           0.000096936   -0.003897366    0.002917323
     21        7           0.000849499   -0.000302802   -0.001234591
     22        6           0.000933388    0.001207042   -0.000194218
     23        8          -0.000660690    0.000418857    0.000122550
     24        8          -0.002540669   -0.001169035    0.000180935
     25        1           0.001699368    0.000264886    0.000367185
     26        1          -0.000465031    0.000392325    0.000451407
     27        1           0.000259454   -0.000429921    0.000473294
     28        1          -0.000426476    0.000132995   -0.000516454
     29        6           0.000766464    0.001133313   -0.000276966
     30        7          -0.000300137    0.000024584    0.000078424
     31        8          -0.000043364   -0.000576885    0.000247886
     32        8           0.000793869   -0.000854657    0.000497476
     33        1           0.000262837    0.000252098   -0.000064689
     34        1           0.000094803   -0.000046381    0.000071624
     35        1          -0.000195574   -0.000017540    0.000062568
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003897366 RMS     0.000890321
 Leave Link  716 at Wed Mar 10 01:03:28 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  40 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37   38   40
 ITU=  0  0  0 -1  0  0  0  1  0 -1  0  0  1  0  0  0 -1  0  0  0
 ITU=  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00588  -0.00109   0.00085   0.00122   0.00153
     Eigenvalues ---    0.00208   0.00266   0.00272   0.00363   0.00388
     Eigenvalues ---    0.00409   0.00414   0.00428   0.00492   0.00588
     Eigenvalues ---    0.00612   0.00741   0.00783   0.00998   0.01198
     Eigenvalues ---    0.01291   0.01551   0.01606   0.01756   0.01847
     Eigenvalues ---    0.01921   0.02288   0.02804   0.02905   0.03129
     Eigenvalues ---    0.03751   0.03965   0.04203   0.04775   0.05032
     Eigenvalues ---    0.05148   0.05474   0.05537   0.05884   0.06574
     Eigenvalues ---    0.07060   0.07237   0.07374   0.08019   0.08558
     Eigenvalues ---    0.08676   0.08827   0.09681   0.09992   0.11249
     Eigenvalues ---    0.11449   0.12098   0.12709   0.13380   0.14759
     Eigenvalues ---    0.15501   0.16255   0.17007   0.17217   0.17775
     Eigenvalues ---    0.18400   0.20474   0.21907   0.22659   0.24743
     Eigenvalues ---    0.26251   0.27381   0.28601   0.28786   0.31818
     Eigenvalues ---    0.31973   0.34230   0.48684   0.52572   0.53582
     Eigenvalues ---    0.54640   0.72200   0.73518   0.80032   0.81663
     Eigenvalues ---    0.83655   0.86952   0.88361   0.90698   0.93653
     Eigenvalues ---    0.94561   0.96755   0.99715   0.99877   1.10936
     Eigenvalues ---    1.12877   1.15130   1.16207   1.24842   1.31398
     Eigenvalues ---    1.32860   1.62974   1.91414   1.98958
 Eigenvalue     1 is  -5.88D-03 should be greater than     0.000000 Eigenvector:
                          X17       X25       Z33       Y19       Y15
   1                    0.23704  -0.21788  -0.21039  -0.20296  -0.20182
                          X24       Z25       Z17       Z3        Z28
   1                   -0.19789  -0.18679   0.17723   0.17039  -0.16241
 Eigenvalue     2 is  -1.09D-03 should be greater than     0.000000 Eigenvector:
                          Z28       Z27       Z26       Z21       Y5
   1                    0.33078   0.26854   0.24449   0.23215   0.20989
                          Z25       X27       Z24       Y28       Y6
   1                   -0.20178   0.19195  -0.19059  -0.17295  -0.15883
 RFO step:  Lambda=-5.88570274D-03 EMin=-5.88049031D-03
 I=     1 Eig=   -5.88D-03 Dot1= -9.01D-05
 I=     1 Stepn= -5.30D-01 RXN=   5.30D-01 EDone=F
 I=     2 Eig=   -1.09D-03 Dot1= -2.18D-04
 I=     2 Stepn= -2.65D-01 RXN=   5.93D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  3.08D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.93D-01 in eigenvector direction(s).  Step.Grad=  1.89D-04.
 Quartic linear search produced a step of -0.00159.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.358
 TrRot= -0.001822  0.001612  0.000469  0.768351  0.000269 -0.768435
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.78321   0.00018   0.00001   0.01352   0.01126  -7.77194
    Y1       -3.46821  -0.00033   0.00000  -0.01039  -0.00828  -3.47649
    Z1       -0.75734   0.00009  -0.00001  -0.02718  -0.02457  -0.78191
    X2       -5.33396  -0.00008   0.00000   0.00021  -0.00173  -5.33569
    Y2       -2.96961  -0.00010   0.00000   0.00008   0.00225  -2.96736
    Z2        0.64762  -0.00042   0.00000  -0.00808  -0.00603   0.64159
    X3       -9.30739   0.00032   0.00000   0.00665   0.00465  -9.30274
    Y3       -2.44058  -0.00052  -0.00001  -0.00752  -0.00513  -2.44571
    Z3        0.14588  -0.00033  -0.00001  -0.04278  -0.04006   0.10583
    X4       -8.27766   0.00023   0.00002   0.02084   0.01844  -8.25921
    Y4       -5.45597   0.00089   0.00000  -0.01282  -0.01064  -5.46661
    Z4       -0.65359  -0.00003  -0.00003  -0.01984  -0.01678  -0.67038
    X5       -7.67069   0.00027   0.00002   0.02648   0.02389  -7.64679
    Y5       -2.90031  -0.00014   0.00002  -0.02074  -0.01899  -2.91930
    Z5       -2.72492   0.00070   0.00000  -0.03128  -0.02879  -2.75372
    X6       -5.45795  -0.00033   0.00000  -0.01100  -0.01263  -5.47058
    Y6       -3.68889   0.00008  -0.00001  -0.00050   0.00203  -3.68685
    Z6        2.56550  -0.00023   0.00000  -0.00897  -0.00675   2.55875
    X7        6.33731   0.00009   0.00000   0.00529   0.00370   6.34100
    Y7        5.37168  -0.00049  -0.00001  -0.01416  -0.01330   5.35838
    Z7       -1.15358  -0.00026   0.00000   0.00519   0.00343  -1.15015
    X8        4.66805   0.00007   0.00000   0.00423   0.00282   4.67088
    Y8        3.72004   0.00111  -0.00001  -0.01259  -0.01128   3.70876
    Z8        0.51618   0.00055   0.00000  -0.00064  -0.00177   0.51441
    X9        6.30927  -0.00047   0.00000  -0.00800  -0.01003   6.29924
    Y9        4.73528   0.00047   0.00000   0.00261   0.00310   4.73838
    Z9       -3.10723   0.00201   0.00000   0.00323   0.00160  -3.10563
   X10        8.26326  -0.00135   0.00000   0.00638   0.00491   8.26818
   Y10        5.27904  -0.00035  -0.00001  -0.03254  -0.03171   5.24732
   Z10       -0.45565  -0.00044   0.00000  -0.00229  -0.00440  -0.46004
   X11        5.78224  -0.00010   0.00000   0.01569   0.01428   5.79652
   Y11        7.34477  -0.00049  -0.00001  -0.01239  -0.01147   7.33330
   Z11       -1.08844  -0.00013   0.00001   0.02279   0.02077  -1.06767
   X12        4.68362   0.00025   0.00000   0.01183   0.01085   4.69447
   Y12        4.46732  -0.00025  -0.00001  -0.01999  -0.01832   4.44900
   Z12        2.43578  -0.00143   0.00000   0.00063  -0.00064   2.43515
   X13        2.59749  -0.00034  -0.00001  -0.02837  -0.03022   2.56727
   Y13       -1.47834  -0.00018   0.00000  -0.00647  -0.00498  -1.48332
   Z13        0.51715  -0.00007   0.00000  -0.01775  -0.01750   0.49965
   X14        4.81311  -0.00005  -0.00001  -0.01936  -0.02138   4.79173
   Y14       -5.04100   0.00017   0.00000  -0.00286  -0.00143  -5.04243
   Z14        1.19782   0.00010   0.00000  -0.01154  -0.01105   1.18677
   X15        1.12696  -0.00110   0.00000  -0.00300  -0.00398   1.12298
   Y15       -0.87575   0.00291   0.00003   0.03523   0.03766  -0.83809
   Z15        4.69400  -0.00235  -0.00002   0.01909   0.01947   4.71347
   X16        3.24938  -0.00109  -0.00002  -0.02309  -0.02580   3.22358
   Y16       -1.36917  -0.00064   0.00000  -0.00025   0.00036  -1.36881
   Z16       -3.87634  -0.00072   0.00000  -0.02280  -0.02271  -3.89905
   X17        4.16257  -0.00028  -0.00002  -0.05499  -0.05795   4.10461
   Y17       -2.78523   0.00002   0.00000  -0.01136  -0.01095  -2.79618
   Z17       -4.52099   0.00007  -0.00001  -0.03830  -0.03812  -4.55911
   X18        1.85395   0.00122  -0.00001  -0.01739  -0.02029   1.83365
   Y18       -1.12719   0.00006   0.00002   0.03940   0.03993  -1.08726
   Z18       -4.99631   0.00069  -0.00001  -0.02370  -0.02340  -5.01971
   X19        0.15739   0.00143   0.00000  -0.00239  -0.00328   0.15411
   Y19       -2.02355   0.00126   0.00002   0.03776   0.04044  -1.98310
   Z19        5.69567  -0.00099   0.00003  -0.00124  -0.00040   5.69526
   X20        0.54411   0.00010   0.00000   0.00557   0.00481   0.54892
   Y20        0.78847  -0.00390   0.00005   0.02478   0.02734   0.81581
   Z20        5.09027   0.00292   0.00000   0.00099   0.00120   5.09147
   X21       -4.85118   0.00085   0.00000  -0.00474  -0.00640  -4.85759
   Y21       -0.19565  -0.00030   0.00000   0.00024   0.00242  -0.19324
   Z21        0.86782  -0.00123   0.00001  -0.00089   0.00057   0.86839
   X22       -2.95431   0.00093   0.00000   0.01843   0.01618  -2.93813
   Y22       -4.17047   0.00121   0.00000   0.00525   0.00703  -4.16344
   Z22       -0.43941  -0.00019   0.00000   0.01699   0.01880  -0.42060
   X23       -0.94152  -0.00066   0.00000   0.01474   0.01263  -0.92890
   Y23       -3.14821   0.00042   0.00000   0.03091   0.03257  -3.11564
   Z23       -0.19503   0.00012  -0.00002   0.03096   0.03218  -0.16285
   X24       -3.11837  -0.00254   0.00000   0.04936   0.04671  -3.07166
   Y24       -6.35273  -0.00117  -0.00001  -0.01186  -0.01028  -6.36301
   Z24       -1.54711   0.00018   0.00001   0.04230   0.04457  -1.50254
   X25       -4.81526   0.00170   0.00000   0.05493   0.05220  -4.76306
   Y25       -6.97027   0.00026  -0.00001  -0.04214  -0.04045  -7.01072
   Z25       -1.70429   0.00037   0.00002   0.05458   0.05731  -1.64698
   X26       -5.81369  -0.00047   0.00000  -0.00189  -0.00322  -5.81691
   Y26        0.55732   0.00039  -0.00001  -0.00336  -0.00083   0.55649
   Z26        2.34175   0.00045   0.00001   0.00166   0.00316   2.34492
   X27       -5.40147   0.00026   0.00001  -0.00087  -0.00275  -5.40423
   Y27        0.74632  -0.00043   0.00000   0.00345   0.00538   0.75170
   Z27       -0.71277   0.00047   0.00001   0.00165   0.00304  -0.70973
   X28       -2.97616  -0.00043   0.00000  -0.00728  -0.00887  -2.98503
   Y28        0.18366   0.00013   0.00000  -0.00588  -0.00381   0.17985
   Z28        1.11458  -0.00052   0.00002  -0.00057   0.00047   1.11505
   X29        1.88619   0.00077   0.00000   0.00313   0.00158   1.88777
   Y29        3.71126   0.00113   0.00000   0.00673   0.00815   3.71941
   Z29       -0.18896  -0.00028   0.00000   0.00583   0.00524  -0.18372
   X30        5.52146  -0.00030   0.00000  -0.00830  -0.00992   5.51154
   Y30        1.07881   0.00002  -0.00001  -0.01718  -0.01592   1.06289
   Z30        0.63041   0.00008   0.00000  -0.01250  -0.01330   0.61711
   X31        0.64942  -0.00004   0.00000  -0.00602  -0.00772   0.64171
   Y31        1.77286  -0.00058   0.00000   0.01238   0.01391   1.78678
   Z31       -0.10720   0.00025  -0.00001  -0.01113  -0.01113  -0.11833
   X32        0.74643   0.00079   0.00000   0.01034   0.00886   0.75529
   Y32        5.79930  -0.00085   0.00000   0.01978   0.02119   5.82049
   Z32       -0.77579   0.00050   0.00000   0.03097   0.03021  -0.74558
   X33        1.83880   0.00026   0.00000   0.01369   0.01233   1.85113
   Y33        7.24112   0.00025   0.00000   0.01630   0.01762   7.25873
   Z33       -0.79502  -0.00006   0.00001   0.05080   0.04956  -0.74546
   X34        6.65277   0.00009  -0.00001  -0.01403  -0.01538   6.63739
   Y34        0.81174  -0.00005  -0.00001  -0.03015  -0.02871   0.78304
   Z34        2.13781   0.00007   0.00000  -0.01179  -0.01276   2.12505
   X35        6.56148  -0.00020   0.00000  -0.00659  -0.00854   6.55294
   Y35        0.66043  -0.00002  -0.00001  -0.01581  -0.01492   0.64550
   Z35       -0.91359   0.00006   0.00000  -0.01052  -0.01144  -0.92502
         Item               Value     Threshold  Converged?
 Maximum Force            0.003897     0.000450     NO 
 RMS     Force            0.000890     0.000300     NO 
 Maximum Displacement     0.057954     0.001800     NO 
 RMS     Displacement     0.020635     0.001200     NO 
 Predicted change in Energy=-2.183123D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 01:03:28 2021, MaxMem=   805306368 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.112736   -1.839677   -0.413768
      2          6           0       -2.823524   -1.570257    0.339514
      3          1           0       -4.922800   -1.294212    0.056001
      4          1           0       -4.370587   -2.892807   -0.354748
      5          1           0       -4.046509   -1.544827   -1.457203
      6          1           0       -2.894907   -1.950999    1.354032
      7          6           0        3.355514    2.835533   -0.608634
      8          6           0        2.471721    1.962591    0.272215
      9          1           0        3.333413    2.507445   -1.643431
     10          1           0        4.375330    2.776764   -0.243444
     11          1           0        3.067386    3.880615   -0.564987
     12          1           0        2.484205    2.354311    1.288624
     13         29           0        1.358538   -0.784937    0.264403
     14         17           0        2.535674   -2.668340    0.628011
     15          8           0        0.594255   -0.443496    2.494260
     16          8           0        1.705846   -0.724341   -2.063287
     17          1           0        2.172068   -1.479673   -2.412579
     18          1           0        0.970328   -0.575353   -2.656314
     19          1           0        0.081554   -1.049413    3.013802
     20          1           0        0.290478    0.431708    2.694289
     21          7           0       -2.570524   -0.102256    0.459532
     22          6           0       -1.554791   -2.203196   -0.222573
     23          8           0       -0.491552   -1.648726   -0.086178
     24          8           0       -1.625453   -3.367158   -0.795112
     25          1           0       -2.520504   -3.709911   -0.871545
     26          1           0       -3.078175    0.294481    1.240877
     27          1           0       -2.859795    0.397783   -0.375573
     28          1           0       -1.579612    0.095173    0.590059
     29          6           0        0.998964    1.968229   -0.097221
     30          7           0        2.916580    0.562455    0.326562
     31          8           0        0.339576    0.945521   -0.062617
     32          8           0        0.399681    3.080070   -0.394545
     33          1           0        0.979577    3.841157   -0.394479
     34          1           0        3.512357    0.414365    1.124531
     35          1           0        3.467664    0.341586   -0.489501
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517263   0.000000
     3  H    1.083706   2.136245   0.000000
     4  H    1.085842   2.150474   1.740448   0.000000
     5  H    1.086315   2.173599   1.766488   1.771294   0.000000
     6  H    2.149562   1.085958   2.495717   2.446336   3.064997
     7  C    8.813076   7.647907   9.275075   9.621381   8.642775
     8  C    7.634323   6.365938   8.082850   8.413391   7.601328
     9  H    8.709458   7.646411   9.246930   9.496053   8.421332
    10  H    9.663736   8.429706  10.154691  10.423410   9.543413
    11  H    9.181435   8.076692   9.539787  10.062151   8.991049
    12  H    8.000455   6.668960   8.348341   8.787552   8.086597
    13  Cu   5.613130   4.255821   6.305395   6.135906   5.723277
    14  Cl   6.780364   5.478140   7.605541   6.979444   6.995393
    15  O    5.706287   4.194489   6.091529   6.226205   6.193842
    16  O    6.149860   5.196559   6.982484   6.674158   5.842099
    17  H    6.604817   5.704223   7.514349   7.002710   6.291875
    18  H    5.697812   4.935396   6.527049   6.260445   5.248466
    19  H    5.474013   3.982784   5.818253   5.879353   6.105426
    20  H    5.848717   4.387464   6.092424   6.486490   6.320683
    21  N    2.481874   1.494470   2.667733   3.419130   2.816631
    22  C    2.590711   1.525201   3.499620   2.902023   2.857695
    23  O    3.640982   2.371806   4.447680   4.082497   3.811591
    24  O    2.943671   2.439591   3.986728   2.820406   3.101736
    25  H    2.498507   2.477217   3.530860   2.087473   2.712799
    26  H    2.891850   2.086756   2.707493   3.791458   3.405930
    27  H    2.564673   2.094242   2.702794   3.620899   2.520307
    28  H    3.341859   2.093740   3.659578   4.196453   3.600897
    29  C    6.381992   5.227144   6.762713   7.247624   6.296658
    30  N    7.465226   6.123514   8.060788   8.093566   7.490464
    31  O    5.263432   4.061534   5.720409   6.083070   5.233015
    32  O    6.675791   5.705562   6.904067   7.644102   6.502885
    33  H    7.629147   6.654752   7.836645   8.600703   7.443100
    34  H    8.098710   6.685683   8.672535   8.675624   8.224368
    35  H    7.888352   6.627327   8.565822   8.480426   7.807547
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.113612   0.000000
     8  C    6.729577   1.522830   0.000000
     9  H    8.225234   1.085788   2.170041   0.000000
    10  H    8.818164   1.084823   2.133661   1.765811   0.000000
    11  H    8.557995   1.084952   2.175899   1.766186   1.741435
    12  H    6.890197   2.142508   1.089351   3.056395   2.470234
    13  Cu   4.542993   4.225862   2.964481   4.287160   4.695174
    14  Cl   5.525658   5.700355   4.645020   5.708291   5.813168
    15  O    3.968241   5.291931   3.775132   5.773346   5.671122
    16  O    5.860861   4.184510   3.641530   3.642758   4.764001
    17  H    6.331172   4.824497   4.375739   4.223437   5.260871
    18  H    5.737187   4.638561   4.155914   4.014193   5.352819
    19  H    3.525197   6.239685   4.722433   6.701914   6.609524
    20  H    4.197649   5.107065   3.601092   5.690690   5.551178
    21  N    2.079232   6.699964   5.451873   6.788922   7.551677
    22  C    2.084513   7.046200   5.814758   6.935670   7.743822
    23  O    2.818100   5.931396   4.685194   5.859108   6.579987
    24  O    2.869816   7.957272   6.806780   7.734400   8.605900
    25  H    2.861318   8.799975   7.642499   8.574361   9.488097
    26  H    2.255786   7.160307   5.875563   7.370543   7.994978
    27  H    2.917112   6.680345   5.594043   6.664380   7.617352
    28  H    2.549602   5.770781   4.472313   5.911459   6.583844
    29  C    5.712154   2.562633   1.518397   2.851521   3.474904
    30  N    6.414556   2.496825   1.470114   2.799572   2.712199
    31  O    4.567122   3.600856   2.385914   3.728490   4.435477
    32  O    6.262865   2.973648   2.446769   3.239507   3.990065
    33  H    7.184565   2.588865   2.489977   2.979801   3.561865
    34  H    6.833787   2.981696   2.050943   3.474855   2.863041
    35  H    7.009769   2.499308   2.049334   2.457747   2.610458
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.470947   0.000000
    13  Cu   5.037403   3.488700   0.000000
    14  Cl   6.677932   5.066170   2.250570   0.000000
    15  O    5.845794   3.585135   2.381800   3.493125   0.000000
    16  O    5.030339   4.617276   2.354238   3.422109   4.699547
    17  H    5.740025   5.338142   2.882832   3.284863   5.257397
    18  H    5.350416   5.141720   2.953848   4.197343   5.165968
    19  H    6.784401   4.509358   3.042997   3.786243   0.948642
    20  H    5.498095   3.238013   2.919815   4.349794   0.947774
    21  N    6.978462   5.680880   3.992701   5.717205   3.777883
    22  C    7.648172   6.274398   3.276598   4.203779   3.885374
    23  O    6.593096   5.173926   2.071684   3.273190   3.047986
    24  O    8.637471   7.346186   4.085908   4.452932   4.928983
    25  H    9.430513   8.154031   4.989271   5.375730   5.630261
    26  H    7.340941   5.931715   4.669376   6.377242   3.949978
    27  H    6.877315   5.929240   4.427498   6.286444   4.568825
    28  H    6.103957   4.701734   3.084376   4.957220   2.939702
    29  C    2.855590   2.067744   2.799998   4.938138   3.563142
    30  N    3.439155   2.079244   2.060782   3.267109   3.332273
    31  O    4.038328   2.899995   2.034628   4.284834   2.920934
    32  O    2.790443   2.775793   4.036323   6.217098   4.560546
    33  H    2.095131   2.703230   4.688122   6.770559   5.181847
    34  H    3.881669   2.201684   2.610953   3.271622   3.335776
    35  H    3.562394   2.860066   2.507157   3.343216   4.216119
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.953884   0.000000
    18  H    0.956485   1.523607   0.000000
    19  H    5.340490   5.831037   5.758895   0.000000
    20  H    5.096493   5.768349   5.486831   1.529529   0.000000
    21  N    5.003894   5.713010   4.740248   3.801963   3.669413
    22  C    4.025792   4.382818   3.866419   3.805649   4.342329
    23  O    3.097097   3.540564   3.145603   3.208972   3.559602
    24  O    4.437376   4.538718   4.242207   4.774269   5.502553
    25  H    5.309983   5.419315   5.019638   5.380045   6.145714
    26  H    5.902742   6.637802   5.686395   3.864350   3.671384
    27  H    4.995260   5.744030   4.562743   4.715270   4.398798
    28  H    4.301870   5.056786   4.182193   3.153424   2.835186
    29  C    3.408083   4.315679   3.608266   4.430155   3.264257
    30  N    2.972053   3.496781   3.738991   4.225726   3.538310
    31  O    2.942416   3.842124   3.072160   3.675690   2.804807
    32  O    4.354803   5.291983   4.336284   5.363830   4.070214
    33  H    4.914891   5.814292   4.962010   6.028308   4.651847
    34  H    3.836966   4.230236   4.662213   4.181196   3.583984
    35  H    2.591719   2.948522   3.431114   5.066927   4.498794
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.431241   0.000000
    23  O    2.647923   1.206863   0.000000
    24  O    3.623103   1.299077   2.177459   0.000000
    25  H    3.845705   1.903669   2.996987   0.961477   0.000000
    26  H    1.012724   3.271204   3.496820   4.434327   4.561632
    27  H    1.015439   2.914025   3.143330   3.984269   4.151417
    28  H    1.018785   2.437927   2.163875   3.729415   4.183327
    29  C    4.163908   4.892665   3.912048   5.986733   6.725140
    30  N    5.528819   5.286165   4.083508   6.109834   7.017867
    31  O    3.136744   3.678130   2.724233   4.795528   5.523357
    32  O    4.436075   5.635818   4.821919   6.769666   7.406677
    33  H    5.374296   6.556431   5.691931   7.675056   8.336473
    34  H    6.140893   5.860231   4.664059   6.661984   7.575578
    35  H    6.128408   5.636686   4.449652   6.307775   7.240079
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.634403   0.000000
    28  H    1.645897   1.631835   0.000000
    29  C    4.605975   4.175380   3.260330   0.000000
    30  N    6.069998   5.821222   4.528082   2.415169   0.000000
    31  O    3.715370   3.260971   2.198264   1.217342   2.634226
    32  O    4.746535   4.221280   3.714386   1.297588   3.632239
    33  H    5.631931   5.157321   4.642323   1.896470   3.875792
    34  H    6.592649   6.546366   5.129882   3.197548   1.006794
    35  H    6.770852   6.328734   5.167317   2.982336   1.009175
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161039   0.000000
    33  H    2.984031   0.956835   0.000000
    34  H    3.428992   4.370621   4.523855   0.000000
    35  H    3.214327   4.113494   4.294951   1.616289   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.55D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.591140   -1.486484   -0.365609
      2          6           0        3.373552   -0.924780    0.344360
      3          1           0        4.949637   -2.356486    0.171974
      4          1           0        5.399146   -0.761131   -0.359012
      5          1           0        4.372464   -1.770094   -1.391195
      6          1           0        3.645122   -0.575598    1.336140
      7          6           0       -4.211615   -1.137016   -0.609935
      8          6           0       -2.991330   -0.850959    0.254987
      9          1           0       -4.005225   -0.957360   -1.660679
     10          1           0       -5.020445   -0.486374   -0.294814
     11          1           0       -4.565018   -2.155796   -0.490296
     12          1           0       -3.225721   -1.089757    1.291675
     13         29           0       -0.519604    0.780980    0.130510
     14         17           0       -0.426457    3.021057    0.326580
     15          8           0       -0.088003    0.236869    2.408807
     16          8           0       -0.834370    0.751995   -2.202411
     17          1           0       -0.790911    1.609859   -2.617230
     18          1           0       -0.310455    0.170277   -2.751940
     19          1           0        0.676148    0.485311    2.913061
     20          1           0       -0.332843   -0.639245    2.674798
     21          7           0        2.334504   -1.980671    0.541624
     22          6           0        2.686452    0.268784   -0.311030
     23          8           0        1.495639    0.422282   -0.188868
     24          8           0        3.404350    1.143360   -0.949260
     25          1           0        4.336576    0.915023   -1.006312
     26          1           0        2.526875   -2.534454    1.367413
     27          1           0        2.292481   -2.617797   -0.247946
     28          1           0        1.405248   -1.574694    0.639545
     29          6           0       -1.778868   -1.713533   -0.047387
     30          7           0       -2.566684    0.555586    0.204581
     31          8           0       -0.656821   -1.241381   -0.045389
     32          8           0       -1.912513   -2.988243   -0.249838
     33          1           0       -2.821153   -3.287399   -0.229557
     34          1           0       -2.976374    1.073195    0.964759
     35          1           0       -2.894233    0.986581   -0.647116
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4992931      0.2819697      0.2191123
 Leave Link  202 at Wed Mar 10 01:03:28 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1968.2255078810 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2688
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.35D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       6.88%
 GePol: Cavity surface area                          =    354.925 Ang**2
 GePol: Cavity volume                                =    367.712 Ang**3
 Leave Link  301 at Wed Mar 10 01:03:28 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.00D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 01:03:30 2021, MaxMem=   805306368 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 01:03:31 2021, MaxMem=   805306368 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.001820    0.000065    0.001949 Ang=  -0.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77670380295    
 Leave Link  401 at Wed Mar 10 01:03:43 2021, MaxMem=   805306368 cpu:        45.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21676032.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2682.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.45D-15 for   1506   1273.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   2682.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.45D-09 for   1429   1424.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for     59.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.91D-15 for   2016    621.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for   2650.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.86D-16 for   2175    311.
 E= -2901.18808044112    
 DIIS: error= 4.70D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18808044112     IErMin= 1 ErrMin= 4.70D-04
 ErrMax= 4.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 3.47D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.70D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=2.63D-04 MaxDP=2.19D-02              OVMax= 5.49D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.61D-04    CP:  9.98D-01
 E= -2901.18908466945     Delta-E=       -0.001004228324 Rises=F Damp=F
 DIIS: error= 2.63D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18908466945     IErMin= 2 ErrMin= 2.63D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 3.47D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
 Coeff-Com: -0.274D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.273D-01 0.103D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.94D-05 MaxDP=2.39D-03 DE=-1.00D-03 OVMax= 2.53D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.50D-05    CP:  9.99D-01  1.07D+00
 E= -2901.18910105721     Delta-E=       -0.000016387761 Rises=F Damp=F
 DIIS: error= 3.75D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18910105721     IErMin= 2 ErrMin= 2.63D-04
 ErrMax= 3.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 1.78D-04
 IDIUse=3 WtCom= 3.40D-01 WtEn= 6.60D-01
 Coeff-Com: -0.588D-01 0.573D+00 0.486D+00
 Coeff-En:   0.000D+00 0.349D+00 0.651D+00
 Coeff:     -0.200D-01 0.425D+00 0.595D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.39D-05 MaxDP=5.01D-03 DE=-1.64D-05 OVMax= 2.00D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.60D-05    CP:  9.98D-01  1.09D+00  5.61D-01
 E= -2901.18913366409     Delta-E=       -0.000032606880 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18913366409     IErMin= 4 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 1.78D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com: -0.113D-01 0.478D-02 0.304D+00 0.703D+00
 Coeff-En:   0.000D+00 0.000D+00 0.120D+00 0.880D+00
 Coeff:     -0.113D-01 0.478D-02 0.303D+00 0.703D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.94D-06 MaxDP=9.72D-04 DE=-3.26D-05 OVMax= 6.30D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.25D-06    CP:  9.98D-01  1.09D+00  7.20D-01  8.89D-01
 E= -2901.18914171104     Delta-E=       -0.000008046956 Rises=F Damp=F
 DIIS: error= 4.62D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18914171104     IErMin= 5 ErrMin= 4.62D-05
 ErrMax= 4.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 4.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.882D-03-0.454D-01 0.668D-01 0.241D+00 0.737D+00
 Coeff:      0.882D-03-0.454D-01 0.668D-01 0.241D+00 0.737D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=2.37D-04 DE=-8.05D-06 OVMax= 4.45D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  9.98D-01  1.09D+00  7.36D-01  9.18D-01  1.12D+00
 E= -2901.18914271543     Delta-E=       -0.000001004387 Rises=F Damp=F
 DIIS: error= 4.24D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18914271543     IErMin= 6 ErrMin= 4.24D-05
 ErrMax= 4.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 1.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-02-0.154D-01-0.335D-01-0.531D-01 0.263D+00 0.836D+00
 Coeff:      0.224D-02-0.154D-01-0.335D-01-0.531D-01 0.263D+00 0.836D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.69D-04 DE=-1.00D-06 OVMax= 5.10D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.98D-01  1.09D+00  7.46D-01  9.45D-01  1.33D+00
                    CP:  1.45D+00
 E= -2901.18914367154     Delta-E=       -0.000000956107 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18914367154     IErMin= 7 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-07 BMatP= 6.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D-03 0.177D-01-0.459D-01-0.143D+00-0.261D+00 0.358D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.318D-03 0.177D-01-0.459D-01-0.143D+00-0.261D+00 0.358D+00
 Coeff:      0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=2.53D-04 DE=-9.56D-07 OVMax= 7.58D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.95D-07    CP:  9.98D-01  1.09D+00  7.49D-01  9.72D-01  1.61D+00
                    CP:  2.21D+00  2.12D+00
 E= -2901.18914493897     Delta-E=       -0.000001267428 Rises=F Damp=F
 DIIS: error= 3.53D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18914493897     IErMin= 8 ErrMin= 3.53D-05
 ErrMax= 3.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 5.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.306D-02 0.380D-01 0.154D-01-0.252D-01-0.591D+00-0.926D+00
 Coeff-Com:  0.731D+00 0.176D+01
 Coeff:     -0.306D-02 0.380D-01 0.154D-01-0.252D-01-0.591D+00-0.926D+00
 Coeff:      0.731D+00 0.176D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.94D-06 MaxDP=6.21D-04 DE=-1.27D-06 OVMax= 1.84D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.77D-06    CP:  9.98D-01  1.09D+00  7.55D-01  1.00D+00  2.19D+00
                    CP:  3.00D+00  3.00D+00  2.99D+00
 E= -2901.18914740921     Delta-E=       -0.000002470242 Rises=F Damp=F
 DIIS: error= 2.58D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18914740921     IErMin= 9 ErrMin= 2.58D-05
 ErrMax= 2.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 4.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-02 0.363D-02 0.554D-01 0.137D+00-0.819D-01-0.913D+00
 Coeff-Com: -0.687D+00 0.102D+01 0.146D+01
 Coeff:     -0.209D-02 0.363D-02 0.554D-01 0.137D+00-0.819D-01-0.913D+00
 Coeff:     -0.687D+00 0.102D+01 0.146D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.36D-06 MaxDP=8.05D-04 DE=-2.47D-06 OVMax= 2.36D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.30D-06    CP:  9.98D-01  1.09D+00  7.61D-01  1.05D+00  2.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00
 E= -2901.18914934715     Delta-E=       -0.000001937944 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18914934715     IErMin=10 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 2.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.783D-03-0.216D-01 0.158D-01 0.808D-01 0.326D+00 0.118D+00
 Coeff-Com: -0.771D+00-0.592D+00 0.707D+00 0.114D+01
 Coeff:      0.783D-03-0.216D-01 0.158D-01 0.808D-01 0.326D+00 0.118D+00
 Coeff:     -0.771D+00-0.592D+00 0.707D+00 0.114D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.40D-06 MaxDP=5.68D-04 DE=-1.94D-06 OVMax= 1.65D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.85D-06    CP:  9.98D-01  1.09D+00  7.63D-01  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
 E= -2901.18914988379     Delta-E=       -0.000000536640 Rises=F Damp=F
 DIIS: error= 5.35D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18914988379     IErMin=11 ErrMin= 5.35D-06
 ErrMax= 5.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 8.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-03-0.993D-02-0.112D-02 0.149D-01 0.154D+00 0.176D+00
 Coeff-Com: -0.220D+00-0.404D+00 0.872D-01 0.474D+00 0.728D+00
 Coeff:      0.633D-03-0.993D-02-0.112D-02 0.149D-01 0.154D+00 0.176D+00
 Coeff:     -0.220D+00-0.404D+00 0.872D-01 0.474D+00 0.728D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.56D-07 MaxDP=1.00D-04 DE=-5.37D-07 OVMax= 2.81D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  9.98D-01  1.09D+00  7.63D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.17D+00
 E= -2901.18914991414     Delta-E=       -0.000000030350 Rises=F Damp=F
 DIIS: error= 4.12D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18914991414     IErMin=12 ErrMin= 4.12D-06
 ErrMax= 4.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 1.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.602D-06 0.227D-02-0.393D-02-0.149D-01-0.305D-01 0.177D-01
 Coeff-Com:  0.128D+00 0.831D-02-0.135D+00-0.129D+00 0.264D+00 0.894D+00
 Coeff:     -0.602D-06 0.227D-02-0.393D-02-0.149D-01-0.305D-01 0.177D-01
 Coeff:      0.128D+00 0.831D-02-0.135D+00-0.129D+00 0.264D+00 0.894D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.92D-07 MaxDP=3.96D-05 DE=-3.03D-08 OVMax= 1.03D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  9.98D-01  1.09D+00  7.64D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.23D+00  1.22D+00
 E= -2901.18914992614     Delta-E=       -0.000000011994 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18914992614     IErMin=13 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 6.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03 0.282D-02-0.241D-03-0.565D-02-0.417D-01-0.451D-01
 Coeff-Com:  0.753D-01 0.957D-01-0.334D-01-0.133D+00-0.147D+00 0.107D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.161D-03 0.282D-02-0.241D-03-0.565D-02-0.417D-01-0.451D-01
 Coeff:      0.753D-01 0.957D-01-0.334D-01-0.133D+00-0.147D+00 0.107D+00
 Coeff:      0.112D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=2.64D-05 DE=-1.20D-08 OVMax= 6.82D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.37D-08    CP:  9.98D-01  1.09D+00  7.64D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.26D+00  1.56D+00  1.70D+00
 E= -2901.18914993610     Delta-E=       -0.000000009960 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18914993610     IErMin=14 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 4.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-04-0.158D-02 0.340D-02 0.125D-01 0.229D-01-0.189D-01
 Coeff-Com: -0.112D+00 0.287D-02 0.117D+00 0.122D+00-0.256D+00-0.861D+00
 Coeff-Com: -0.263D-01 0.200D+01
 Coeff:     -0.376D-04-0.158D-02 0.340D-02 0.125D-01 0.229D-01-0.189D-01
 Coeff:     -0.112D+00 0.287D-02 0.117D+00 0.122D+00-0.256D+00-0.861D+00
 Coeff:     -0.263D-01 0.200D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.06D-07 MaxDP=5.02D-05 DE=-9.96D-09 OVMax= 1.33D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.74D-08    CP:  9.98D-01  1.09D+00  7.64D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.30D+00  2.14D+00  3.00D+00  3.00D+00
 E= -2901.18914995472     Delta-E=       -0.000000018619 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18914995472     IErMin=15 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 3.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-03-0.452D-02 0.173D-02 0.127D-01 0.672D-01 0.589D-01
 Coeff-Com: -0.157D+00-0.122D+00 0.836D-01 0.239D+00 0.883D-01-0.484D+00
 Coeff-Com: -0.172D+01 0.815D+00 0.212D+01
 Coeff:      0.208D-03-0.452D-02 0.173D-02 0.127D-01 0.672D-01 0.589D-01
 Coeff:     -0.157D+00-0.122D+00 0.836D-01 0.239D+00 0.883D-01-0.484D+00
 Coeff:     -0.172D+01 0.815D+00 0.212D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.89D-07 MaxDP=9.75D-05 DE=-1.86D-08 OVMax= 2.54D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.73D-07    CP:  9.98D-01  1.09D+00  7.65D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18914997798     Delta-E=       -0.000000023265 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18914997798     IErMin=16 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-10 BMatP= 2.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-04 0.158D-03-0.107D-02-0.328D-02-0.149D-02 0.146D-01
 Coeff-Com:  0.187D-01-0.857D-02-0.354D-01-0.157D-01 0.930D-01 0.275D+00
 Coeff-Com: -0.230D+00-0.686D+00 0.335D+00 0.124D+01
 Coeff:      0.307D-04 0.158D-03-0.107D-02-0.328D-02-0.149D-02 0.146D-01
 Coeff:      0.187D-01-0.857D-02-0.354D-01-0.157D-01 0.930D-01 0.275D+00
 Coeff:     -0.230D+00-0.686D+00 0.335D+00 0.124D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.61D-07 MaxDP=4.47D-05 DE=-2.33D-08 OVMax= 1.14D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  9.98D-01  1.09D+00  7.65D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00
 E= -2901.18914998260     Delta-E=       -0.000000004621 Rises=F Damp=F
 DIIS: error= 4.74D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18914998260     IErMin=17 ErrMin= 4.74D-07
 ErrMax= 4.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 6.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-04 0.160D-02-0.103D-02-0.554D-02-0.237D-01-0.139D-01
 Coeff-Com:  0.586D-01 0.400D-01-0.427D-01-0.862D-01 0.427D-02 0.282D+00
 Coeff-Com:  0.512D+00-0.564D+00-0.616D+00 0.492D+00 0.963D+00
 Coeff:     -0.605D-04 0.160D-02-0.103D-02-0.554D-02-0.237D-01-0.139D-01
 Coeff:      0.586D-01 0.400D-01-0.427D-01-0.862D-01 0.427D-02 0.282D+00
 Coeff:      0.512D+00-0.564D+00-0.616D+00 0.492D+00 0.963D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.83D-05 DE=-4.62D-09 OVMax= 4.60D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.02D-08    CP:  9.98D-01  1.09D+00  7.65D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.41D+00
 E= -2901.18914998334     Delta-E=       -0.000000000743 Rises=F Damp=F
 DIIS: error= 2.25D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18914998334     IErMin=18 ErrMin= 2.25D-07
 ErrMax= 2.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-11 BMatP= 2.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.506D-05-0.970D-04 0.272D-03 0.989D-03 0.849D-03-0.172D-02
 Coeff-Com: -0.796D-02 0.130D-02 0.857D-02 0.888D-02-0.213D-01-0.750D-01
 Coeff-Com:  0.537D-01 0.215D+00-0.109D+00-0.390D+00-0.101D-01 0.133D+01
 Coeff:     -0.506D-05-0.970D-04 0.272D-03 0.989D-03 0.849D-03-0.172D-02
 Coeff:     -0.796D-02 0.130D-02 0.857D-02 0.888D-02-0.213D-01-0.750D-01
 Coeff:      0.537D-01 0.215D+00-0.109D+00-0.390D+00-0.101D-01 0.133D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.90D-08 MaxDP=6.20D-06 DE=-7.43D-10 OVMax= 1.63D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.93D-08    CP:  9.98D-01  1.09D+00  7.65D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.60D+00  1.70D+00
 E= -2901.18914998341     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18914998341     IErMin=19 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 5.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04-0.355D-03 0.309D-03 0.141D-02 0.513D-02 0.231D-02
 Coeff-Com: -0.144D-01-0.745D-02 0.111D-01 0.200D-01-0.700D-02-0.825D-01
 Coeff-Com: -0.955D-01 0.185D+00 0.104D+00-0.223D+00-0.223D+00 0.398D+00
 Coeff-Com:  0.925D+00
 Coeff:      0.110D-04-0.355D-03 0.309D-03 0.141D-02 0.513D-02 0.231D-02
 Coeff:     -0.144D-01-0.745D-02 0.111D-01 0.200D-01-0.700D-02-0.825D-01
 Coeff:     -0.955D-01 0.185D+00 0.104D+00-0.223D+00-0.223D+00 0.398D+00
 Coeff:      0.925D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=2.76D-06 DE=-6.55D-11 OVMax= 4.07D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.45D-09    CP:  9.98D-01  1.09D+00  7.65D-01  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.64D+00  1.96D+00  1.43D+00
 E= -2901.18914998340     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18914998341     IErMin=20 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-12 BMatP= 1.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-05-0.370D-04 0.801D-05 0.241D-04 0.795D-03 0.252D-03
 Coeff-Com: -0.184D-04-0.204D-02 0.570D-03 0.101D-02 0.352D-02-0.947D-03
 Coeff-Com: -0.326D-01-0.159D-01 0.524D-01 0.566D-01-0.457D-01-0.277D+00
 Coeff-Com:  0.203D+00 0.106D+01
 Coeff:      0.264D-05-0.370D-04 0.801D-05 0.241D-04 0.795D-03 0.252D-03
 Coeff:     -0.184D-04-0.204D-02 0.570D-03 0.101D-02 0.352D-02-0.947D-03
 Coeff:     -0.326D-01-0.159D-01 0.524D-01 0.566D-01-0.457D-01-0.277D+00
 Coeff:      0.203D+00 0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.70D-09 MaxDP=1.62D-06 DE= 1.27D-11 OVMax= 1.78D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18914998345     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18914998345     IErMin=20 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 5.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.530D-04-0.777D-04-0.266D-03-0.812D-03-0.468D-03 0.324D-02
 Coeff-Com:  0.318D-03-0.167D-02-0.383D-02 0.213D-02 0.173D-01 0.238D-01
 Coeff-Com: -0.384D-01-0.310D-01 0.449D-01 0.622D-01-0.511D-01-0.296D+00
 Coeff-Com: -0.213D+00 0.148D+01
 Coeff:      0.530D-04-0.777D-04-0.266D-03-0.812D-03-0.468D-03 0.324D-02
 Coeff:      0.318D-03-0.167D-02-0.383D-02 0.213D-02 0.173D-01 0.238D-01
 Coeff:     -0.384D-01-0.310D-01 0.449D-01 0.622D-01-0.511D-01-0.296D+00
 Coeff:     -0.213D+00 0.148D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.75D-09 MaxDP=7.84D-07 DE=-5.37D-11 OVMax= 2.06D-06

 Error on total polarization charges =  0.01215
 SCF Done:  E(UBHandHLYP) =  -2901.18914998     A.U. after   21 cycles
            NFock= 21  Conv=0.68D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896861000136D+03 PE=-1.078999800603D+04 EE= 3.023722348027D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 01:42:33 2021, MaxMem=   805306368 cpu:      6227.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 01:42:51 2021, MaxMem=   805306368 cpu:        36.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 01:42:52 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 01:47:37 2021, MaxMem=   805306368 cpu:       575.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.90605031D+00-7.51039276D+00 6.99169747D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000596127   -0.000664870   -0.000440141
      2        6           0.001239198   -0.000442412   -0.000800036
      3        1           0.000126481   -0.000679893   -0.000310968
      4        1           0.000038082    0.001294249   -0.000073317
      5        1           0.000361756   -0.000274194    0.001500877
      6        1          -0.000493545   -0.000034915   -0.000232107
      7        6           0.000378286    0.000166665    0.000189849
      8        6          -0.000433330    0.000545653    0.000773001
      9        1          -0.000374494    0.000077062    0.001003862
     10        1          -0.001083055   -0.000166852   -0.000517144
     11        1           0.000059415   -0.000284416   -0.000157505
     12        1           0.000293498   -0.000121973   -0.000873701
     13       29           0.002021440    0.001006810   -0.000003276
     14       17           0.000022932   -0.000062120    0.000168539
     15        8           0.006563628   -0.001182022   -0.009185892
     16        8          -0.002426316    0.000135740   -0.001369575
     17        1           0.000342857   -0.000644387   -0.000040182
     18        1           0.001953235    0.000030766    0.001447640
     19        1          -0.002802344   -0.002781113    0.003379954
     20        1          -0.003283083    0.004198740    0.005334111
     21        7          -0.000000340   -0.001206609   -0.001287592
     22        6           0.006228756    0.002402980    0.000625979
     23        8          -0.009321897   -0.004244859   -0.001679551
     24        8          -0.003912604    0.001017898    0.001337939
     25        1           0.003603715    0.001328532    0.000239172
     26        1          -0.000821658    0.000496166    0.000650469
     27        1          -0.000158732   -0.000049630   -0.000027069
     28        1           0.001067798    0.000720608   -0.000218794
     29        6           0.000228000    0.001355888   -0.000262572
     30        7          -0.001530783   -0.000225170    0.000205532
     31        8           0.000000230   -0.000137233    0.000142948
     32        8           0.000775010   -0.001788527    0.000614371
     33        1           0.000604768    0.000479578   -0.000189684
     34        1           0.000300868   -0.000100019    0.000467480
     35        1          -0.000163899   -0.000166122   -0.000412614
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009321897 RMS     0.002063238
 Leave Link  716 at Wed Mar 10 01:47:38 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  41 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37   38   41   40

 ITU=  0  0  0  0 -1  0  0  0  1  0 -1  0  0  1  0  0  0 -1  0  0
 ITU=  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1  0
 ITU=  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.80401.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.77194   0.00060  -0.00906   0.00000  -0.00906  -7.78100
    Y1       -3.47649  -0.00066   0.00666   0.00000   0.00666  -3.46983
    Z1       -0.78191  -0.00044   0.01975   0.00000   0.01975  -0.76216
    X2       -5.33569   0.00124   0.00139   0.00000   0.00139  -5.33430
    Y2       -2.96736  -0.00044  -0.00181   0.00000  -0.00181  -2.96917
    Z2        0.64159  -0.00080   0.00485   0.00000   0.00485   0.64643
    X3       -9.30274   0.00013  -0.00374   0.00000  -0.00374  -9.30648
    Y3       -2.44571  -0.00068   0.00412   0.00000   0.00412  -2.44158
    Z3        0.10583  -0.00031   0.03220   0.00000   0.03220   0.13803
    X4       -8.25921   0.00004  -0.01483   0.00000  -0.01483  -8.27404
    Y4       -5.46661   0.00129   0.00856   0.00000   0.00856  -5.45805
    Z4       -0.67038  -0.00007   0.01349   0.00000   0.01349  -0.65688
    X5       -7.64679   0.00036  -0.01921   0.00000  -0.01921  -7.66600
    Y5       -2.91930  -0.00027   0.01527   0.00000   0.01527  -2.90403
    Z5       -2.75372   0.00150   0.02315   0.00000   0.02315  -2.73057
    X6       -5.47058  -0.00049   0.01016   0.00000   0.01016  -5.46042
    Y6       -3.68685  -0.00003  -0.00164   0.00000  -0.00164  -3.68849
    Z6        2.55875  -0.00023   0.00543   0.00000   0.00543   2.56418
    X7        6.34100   0.00038  -0.00297   0.00000  -0.00297   6.33803
    Y7        5.35838   0.00017   0.01069   0.00000   0.01069   5.36907
    Z7       -1.15015   0.00019  -0.00276   0.00000  -0.00276  -1.15291
    X8        4.67088  -0.00043  -0.00227   0.00000  -0.00227   4.66861
    Y8        3.70876   0.00055   0.00907   0.00000   0.00907   3.71783
    Z8        0.51441   0.00077   0.00142   0.00000   0.00142   0.51583
    X9        6.29924  -0.00037   0.00807   0.00000   0.00807   6.30730
    Y9        4.73838   0.00008  -0.00250   0.00000  -0.00250   4.73589
    Z9       -3.10563   0.00100  -0.00128   0.00000  -0.00128  -3.10692
   X10        8.26818  -0.00108  -0.00395   0.00000  -0.00395   8.26423
   Y10        5.24732  -0.00017   0.02550   0.00000   0.02550   5.27282
   Z10       -0.46004  -0.00052   0.00354   0.00000   0.00354  -0.45651
   X11        5.79652   0.00006  -0.01148   0.00000  -0.01148   5.78504
   Y11        7.33330  -0.00028   0.00922   0.00000   0.00922   7.34252
   Z11       -1.06767  -0.00016  -0.01670   0.00000  -0.01670  -1.08437
   X12        4.69447   0.00029  -0.00872   0.00000  -0.00872   4.68575
   Y12        4.44900  -0.00012   0.01473   0.00000   0.01473   4.46373
   Z12        2.43515  -0.00087   0.00051   0.00000   0.00051   2.43566
   X13        2.56727   0.00202   0.02430   0.00000   0.02430   2.59156
   Y13       -1.48332   0.00101   0.00400   0.00000   0.00400  -1.47931
   Z13        0.49965   0.00000   0.01407   0.00000   0.01407   0.51372
   X14        4.79173   0.00002   0.01719   0.00000   0.01719   4.80892
   Y14       -5.04243  -0.00006   0.00115   0.00000   0.00115  -5.04128
   Z14        1.18677   0.00017   0.00888   0.00000   0.00888   1.19565
   X15        1.12298   0.00656   0.00320   0.00000   0.00320   1.12618
   Y15       -0.83809  -0.00118  -0.03028   0.00000  -0.03028  -0.86837
   Z15        4.71347  -0.00919  -0.01566   0.00000  -0.01566   4.69781
   X16        3.22358  -0.00243   0.02074   0.00000   0.02074   3.24432
   Y16       -1.36881   0.00014  -0.00029   0.00000  -0.00029  -1.36910
   Z16       -3.89905  -0.00137   0.01826   0.00000   0.01826  -3.88079
   X17        4.10461   0.00034   0.04660   0.00000   0.04660   4.15121
   Y17       -2.79618  -0.00064   0.00880   0.00000   0.00880  -2.78738
   Z17       -4.55911  -0.00004   0.03065   0.00000   0.03065  -4.52846
   X18        1.83365   0.00195   0.01631   0.00000   0.01631   1.84997
   Y18       -1.08726   0.00003  -0.03211   0.00000  -0.03211  -1.11937
   Z18       -5.01971   0.00145   0.01881   0.00000   0.01881  -5.00089
   X19        0.15411  -0.00280   0.00263   0.00000   0.00263   0.15675
   Y19       -1.98310  -0.00278  -0.03252   0.00000  -0.03252  -2.01562
   Z19        5.69526   0.00338   0.00033   0.00000   0.00033   5.69559
   X20        0.54892  -0.00328  -0.00387   0.00000  -0.00387   0.54506
   Y20        0.81581   0.00420  -0.02198   0.00000  -0.02198   0.79383
   Z20        5.09147   0.00533  -0.00097   0.00000  -0.00097   5.09050
   X21       -4.85759   0.00000   0.00515   0.00000   0.00515  -4.85244
   Y21       -0.19324  -0.00121  -0.00194   0.00000  -0.00194  -0.19518
   Z21        0.86839  -0.00129  -0.00045   0.00000  -0.00045   0.86793
   X22       -2.93813   0.00623  -0.01301   0.00000  -0.01301  -2.95114
   Y22       -4.16344   0.00240  -0.00565   0.00000  -0.00565  -4.16909
   Z22       -0.42060   0.00063  -0.01512   0.00000  -0.01512  -0.43572
   X23       -0.92890  -0.00932  -0.01015   0.00000  -0.01015  -0.93905
   Y23       -3.11564  -0.00424  -0.02619   0.00000  -0.02619  -3.14183
   Z23       -0.16285  -0.00168  -0.02587   0.00000  -0.02587  -0.18872
   X24       -3.07166  -0.00391  -0.03756   0.00000  -0.03756  -3.10922
   Y24       -6.36301   0.00102   0.00826   0.00000   0.00826  -6.35474
   Z24       -1.50254   0.00134  -0.03583   0.00000  -0.03583  -1.53838
   X25       -4.76306   0.00360  -0.04197   0.00000  -0.04197  -4.80503
   Y25       -7.01072   0.00133   0.03252   0.00000   0.03252  -6.97819
   Z25       -1.64698   0.00024  -0.04608   0.00000  -0.04608  -1.69306
   X26       -5.81691  -0.00082   0.00259   0.00000   0.00259  -5.81432
   Y26        0.55649   0.00050   0.00067   0.00000   0.00067   0.55716
   Z26        2.34492   0.00065  -0.00254   0.00000  -0.00254   2.34237
   X27       -5.40423  -0.00016   0.00221   0.00000   0.00221  -5.40201
   Y27        0.75170  -0.00005  -0.00432   0.00000  -0.00432   0.74738
   Z27       -0.70973  -0.00003  -0.00244   0.00000  -0.00244  -0.71217
   X28       -2.98503   0.00107   0.00713   0.00000   0.00713  -2.97790
   Y28        0.17985   0.00072   0.00306   0.00000   0.00306   0.18292
   Z28        1.11505  -0.00022  -0.00037   0.00000  -0.00037   1.11468
   X29        1.88777   0.00023  -0.00127   0.00000  -0.00127   1.88650
   Y29        3.71941   0.00136  -0.00655   0.00000  -0.00655   3.71286
   Z29       -0.18372  -0.00026  -0.00421   0.00000  -0.00421  -0.18793
   X30        5.51154  -0.00153   0.00798   0.00000   0.00798   5.51951
   Y30        1.06289  -0.00023   0.01280   0.00000   0.01280   1.07569
   Z30        0.61711   0.00021   0.01069   0.00000   0.01069   0.62780
   X31        0.64171   0.00000   0.00620   0.00000   0.00620   0.64791
   Y31        1.78678  -0.00014  -0.01119   0.00000  -0.01119   1.77559
   Z31       -0.11833   0.00014   0.00895   0.00000   0.00895  -0.10938
   X32        0.75529   0.00078  -0.00712   0.00000  -0.00712   0.74816
   Y32        5.82049  -0.00179  -0.01703   0.00000  -0.01703   5.80345
   Z32       -0.74558   0.00061  -0.02429   0.00000  -0.02429  -0.76987
   X33        1.85113   0.00060  -0.00991   0.00000  -0.00991   1.84122
   Y33        7.25873   0.00048  -0.01417   0.00000  -0.01417   7.24457
   Z33       -0.74546  -0.00019  -0.03985   0.00000  -0.03985  -0.78531
   X34        6.63739   0.00030   0.01237   0.00000   0.01237   6.64976
   Y34        0.78304  -0.00010   0.02308   0.00000   0.02308   0.80612
   Z34        2.12505   0.00047   0.01026   0.00000   0.01026   2.13531
   X35        6.55294  -0.00016   0.00687   0.00000   0.00687   6.55980
   Y35        0.64550  -0.00017   0.01200   0.00000   0.01200   0.65750
   Z35       -0.92502  -0.00041   0.00919   0.00000   0.00919  -0.91583
         Item               Value     Threshold  Converged?
 Maximum Force            0.009322     0.000450     NO 
 RMS     Force            0.002063     0.000300     NO 
 Maximum Displacement     0.046595     0.001800     NO 
 RMS     Displacement     0.016590     0.001200     NO 
 Predicted change in Energy=-1.164145D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 01:47:38 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.117528   -1.836155   -0.403316
      2          6           0       -2.822789   -1.571216    0.342078
      3          1           0       -4.924777   -1.292031    0.073043
      4          1           0       -4.378434   -2.888278   -0.347608
      5          1           0       -4.056675   -1.536748   -1.444954
      6          1           0       -2.889531   -1.951864    1.356905
      7          6           0        3.353941    2.841192   -0.610092
      8          6           0        2.470521    1.967391    0.272967
      9          1           0        3.337681    2.506124   -1.644111
     10          1           0        4.373241    2.790257   -0.241573
     11          1           0        3.061311    3.885496   -0.573823
     12          1           0        2.479590    2.362105    1.288895
     13         29           0        1.371397   -0.782818    0.271849
     14         17           0        2.544771   -2.667733    0.632711
     15          8           0        0.595948   -0.459521    2.485975
     16          8           0        1.716822   -0.724495   -2.053626
     17          1           0        2.196725   -1.475016   -2.396359
     18          1           0        0.978962   -0.592344   -2.646359
     19          1           0        0.082947   -1.066621    3.013974
     20          1           0        0.288431    0.420076    2.693777
     21          7           0       -2.567800   -0.103284    0.459291
     22          6           0       -1.561675   -2.206187   -0.230573
     23          8           0       -0.496924   -1.662583   -0.099868
     24          8           0       -1.645327   -3.362785   -0.814075
     25          1           0       -2.542714   -3.692701   -0.895928
     26          1           0       -3.076806    0.294835    1.239531
     27          1           0       -2.858623    0.395496   -0.376865
     28          1           0       -1.575838    0.096795    0.589861
     29          6           0        0.998292    1.964761   -0.099451
     30          7           0        2.920801    0.569229    0.332219
     31          8           0        0.342860    0.939602   -0.057882
     32          8           0        0.395912    3.071056   -0.407399
     33          1           0        0.974332    3.833661   -0.415566
     34          1           0        3.518900    0.426579    1.129959
     35          1           0        3.471297    0.347935   -0.484635
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517285   0.000000
     3  H    1.083808   2.137447   0.000000
     4  H    1.085421   2.151825   1.738805   0.000000
     5  H    1.085521   2.171899   1.765730   1.770404   0.000000
     6  H    2.149359   1.085920   2.495177   2.449300   3.063488
     7  C    8.817209   7.650357   9.278328   9.627323   8.647576
     8  C    7.637192   6.367546   8.084196   8.418480   7.604901
     9  H    8.716370   7.649905   9.254340   9.503627   8.429767
    10  H    9.670729   8.434805  10.159586  10.433064   9.551679
    11  H    9.181617   8.076956   9.539540  10.064045   8.990290
    12  H    8.000683   6.669535   8.345996   8.790743   8.086887
    13  Cu   5.629713   4.268220   6.319860   6.154449   5.742803
    14  Cl   6.793460   5.486120   7.615768   6.995744   7.012482
    15  O    5.697366   4.185680   6.082246   6.218724   6.185427
    16  O    6.164329   5.202346   6.996832   6.689141   5.862039
    17  H    6.631172   5.718725   7.539710   7.030464   6.325662
    18  H    5.705481   4.933788   6.537495   6.265562   5.262405
    19  H    5.469374   3.979566   5.811814   5.875593   6.102420
    20  H    5.839096   4.378975   6.080880   6.478801   6.311751
    21  N    2.479635   1.494518   2.667892   3.418432   2.810288
    22  C    2.588271   1.523655   3.498330   2.900530   2.854451
    23  O    3.637442   2.369243   4.446694   4.077968   3.807482
    24  O    2.934468   2.435739   3.978667   2.812938   3.089824
    25  H    2.483842   2.472206   3.518004   2.077889   2.691030
    26  H    2.884989   2.086167   2.700709   3.787539   3.394303
    27  H    2.562383   2.094307   2.705393   3.618543   2.511913
    28  H    3.344081   2.097270   3.662148   4.200482   3.600483
    29  C    6.380510   5.224820   6.761597   7.247259   6.294731
    30  N    7.474287   6.129472   8.067500   8.105267   7.501910
    31  O    5.264903   4.060235   5.722353   6.085000   5.235664
    32  O    6.667224   5.698460   6.897614   7.636204   6.491063
    33  H    7.620630   6.648673   7.830130   8.593089   7.430475
    34  H    8.110853   6.695443   8.681381   8.691339   8.238577
    35  H    7.897286   6.631902   8.572896   8.491769   7.819501
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.113163   0.000000
     8  C    6.727974   1.524386   0.000000
     9  H    8.225444   1.087074   2.171955   0.000000
    10  H    8.819904   1.085068   2.135932   1.766416   0.000000
    11  H    8.556577   1.085136   2.178351   1.767644   1.741005
    12  H    6.887846   2.144799   1.089950   3.059344   2.472157
    13  Cu   4.549673   4.223950   2.961709   4.284194   4.694841
    14  Cl   5.528885   5.705047   4.649655   5.708013   5.822141
    15  O    3.956065   5.299704   3.781710   5.776656   5.680538
    16  O    5.861455   4.180678   3.636941   3.637552   4.763777
    17  H    6.339116   4.812436   4.364679   4.209172   5.250988
    18  H    5.730590   4.645005   4.159261   4.021015   5.361540
    19  H    3.516413   6.253340   4.734855   6.712344   6.624252
    20  H    4.184827   5.116122   3.607772   5.697964   5.560549
    21  N    2.080017   6.699294   5.450420   6.790289   7.552604
    22  C    2.085179   7.055732   5.825024   6.943173   7.758080
    23  O    2.816104   5.947561   4.703344   5.870860   6.600482
    24  O    2.872611   7.970170   6.821483   7.743605   8.626172
    25  H    2.868110   8.805907   7.650848   8.576961   9.501966
    26  H    2.257544   7.159578   5.874055   7.372302   7.995249
    27  H    2.918393   6.680702   5.594006   6.667447   7.619254
    28  H    2.551695   5.768391   4.469068   5.910852   6.583127
    29  C    5.707548   2.564755   1.518604   2.855134   3.477344
    30  N    6.416062   2.497474   1.470074   2.798434   2.715103
    31  O    4.561859   3.603830   2.385949   3.733506   4.438765
    32  O    6.255928   2.973863   2.446421   3.240774   3.990676
    33  H    7.179373   2.585609   2.489100   2.976088   3.559711
    34  H    6.839334   2.980829   2.051252   3.471715   2.863210
    35  H    7.010028   2.499168   2.048939   2.453572   2.614865
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.475649   0.000000
    13  Cu   5.036281   3.486118   0.000000
    14  Cl   6.683363   5.072878   2.249429   0.000000
    15  O    5.858289   3.597594   2.368163   3.479755   0.000000
    16  O    5.024886   4.613172   2.351713   3.417321   4.683433
    17  H    5.727498   5.327720   2.877437   3.273985   5.237452
    18  H    5.355617   5.144597   2.950631   4.184650   5.148320
    19  H    6.801941   4.525037   3.043008   3.780813   0.954213
    20  H    5.511371   3.247515   2.912989   4.344378   0.954693
    21  N    6.976000   5.678251   4.001771   5.722312   3.774076
    22  C    7.654961   6.285690   3.298685   4.221515   3.884046
    23  O    6.608090   5.194845   2.098281   3.286169   3.054228
    24  O    8.645677   7.362865   4.115347   4.487005   4.933820
    25  H    9.430690   8.164415   5.015116   5.410157   5.633997
    26  H    7.338773   5.928709   4.678061   6.383351   3.951177
    27  H    6.874919   5.927801   4.438730   6.292796   4.567381
    28  H    6.100129   4.697529   3.092094   4.962244   2.936220
    29  C    2.858373   2.068726   2.797546   4.938386   3.566995
    30  N    3.440680   2.079495   2.057263   3.272555   3.331956
    31  O    4.041592   2.898783   2.033062   4.282312   2.914242
    32  O    2.792018   2.778802   4.033026   6.215555   4.569092
    33  H    2.093613   2.708591   4.684237   6.770028   5.195529
    34  H    3.882829   2.202655   2.609744   3.281912   3.341797
    35  H    3.562356   2.861079   2.502090   3.346814   4.212380
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954492   0.000000
    18  H    0.955633   1.524650   0.000000
    19  H    5.335464   5.822934   5.750405   0.000000
    20  H    5.088043   5.756948   5.478949   1.534606   0.000000
    21  N    5.005861   5.721634   4.739595   3.805376   3.663999
    22  C    4.033296   4.398956   3.859449   3.811887   4.344189
    23  O    3.098040   3.544686   3.131815   3.222955   3.571933
    24  O    4.449844   4.563843   4.233143   4.786780   5.509490
    25  H    5.319226   5.443502   5.007837   5.392378   6.149497
    26  H    5.904472   6.645465   5.686518   3.871208   3.668153
    27  H    5.000061   5.756189   4.566562   4.721061   4.396977
    28  H    4.301645   5.061653   4.180315   3.159340   2.829572
    29  C    3.401056   4.306286   3.609141   4.440783   3.269875
    30  N    2.969098   3.485450   3.740578   4.233347   3.539572
    31  O    2.939385   3.838707   3.074361   3.678150   2.800804
    32  O    4.342934   5.278793   4.332826   5.378114   4.081243
    33  H    4.900134   5.796536   4.956407   6.047237   4.668087
    34  H    3.835058   4.218901   4.663696   4.193439   3.589081
    35  H    2.586507   2.932980   3.430585   5.071701   4.498683
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.431132   0.000000
    23  O    2.651906   1.202616   0.000000
    24  O    3.618945   1.298149   2.172466   0.000000
    25  H    3.836818   1.901279   2.990042   0.959608   0.000000
    26  H    1.013094   3.272910   3.504464   4.432224   4.554765
    27  H    1.016128   2.910709   3.144843   3.973400   4.133108
    28  H    1.020327   2.444798   2.176050   3.734241   4.183623
    29  C    4.160050   4.895655   3.923430   5.990172   6.721606
    30  N    5.531109   5.302100   4.104696   6.133861   7.037215
    31  O    3.134808   3.681448   2.734660   4.799505   5.521512
    32  O    4.428450   5.631403   4.826911   6.762126   7.390710
    33  H    5.367644   6.553267   5.698505   7.668784   8.321447
    34  H    6.146419   5.881730   4.690833   6.693862   7.603674
    35  H    6.129053   5.649681   4.465088   6.329124   7.257013
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.634158   0.000000
    28  H    1.647482   1.633805   0.000000
    29  C    4.603038   4.173170   3.254320   0.000000
    30  N    6.072051   5.825352   4.528724   2.414516   0.000000
    31  O    3.713909   3.263019   2.193467   1.217486   2.633465
    32  O    4.741261   4.213259   3.705207   1.296758   3.630597
    33  H    5.627998   5.149177   4.634482   1.895597   3.873556
    34  H    6.597932   6.553189   5.133890   3.198580   1.007204
    35  H    6.771501   6.331016   5.166352   2.979639   1.009588
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160572   0.000000
    33  H    2.983667   0.957185   0.000000
    34  H    3.429489   4.371474   4.524564   0.000000
    35  H    3.212368   4.108449   4.288344   1.617208   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.08D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.598992   -1.481050   -0.348463
      2          6           0        3.377466   -0.914519    0.350873
      3          1           0        4.958224   -2.345117    0.198328
      4          1           0        5.406839   -0.756123   -0.346912
      5          1           0        4.383423   -1.775128   -1.370913
      6          1           0        3.643730   -0.558899    1.341761
      7          6           0       -4.208475   -1.158980   -0.609184
      8          6           0       -2.989207   -0.865567    0.257445
      9          1           0       -4.003094   -0.972913   -1.660339
     10          1           0       -5.023324   -0.516212   -0.292575
     11          1           0       -4.554764   -2.180874   -0.493696
     12          1           0       -3.222173   -1.106234    1.294652
     13         29           0       -0.532344    0.783819    0.134681
     14         17           0       -0.441856    3.023680    0.321134
     15          8           0       -0.080565    0.255542    2.398531
     16          8           0       -0.843268    0.747621   -2.196106
     17          1           0       -0.816189    1.608535   -2.607383
     18          1           0       -0.306022    0.178308   -2.744270
     19          1           0        0.683542    0.509259    2.910674
     20          1           0       -0.322356   -0.625560    2.675362
     21          7           0        2.339834   -1.971870    0.548138
     22          6           0        2.694612    0.271550   -0.318811
     23          8           0        1.508195    0.431303   -0.204018
     24          8           0        3.416828    1.132011   -0.969351
     25          1           0        4.344460    0.893912   -1.029815
     26          1           0        2.533842   -2.524494    1.374774
     27          1           0        2.301983   -2.611493   -0.240511
     28          1           0        1.406997   -1.569901    0.644590
     29          6           0       -1.769881   -1.718655   -0.045280
     30          7           0       -2.574262    0.543849    0.207575
     31          8           0       -0.651130   -1.238435   -0.037716
     32          8           0       -1.894001   -2.992376   -0.254597
     33          1           0       -2.801380   -3.296846   -0.241778
     34          1           0       -2.990747    1.059430    0.965978
     35          1           0       -2.902004    0.971182   -0.646381
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4990936      0.2813685      0.2186120
 Leave Link  202 at Wed Mar 10 01:47:38 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.2292559884 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2682
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    354.746 Ang**2
 GePol: Cavity volume                                =    367.735 Ang**3
 Leave Link  301 at Wed Mar 10 01:47:39 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.01D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 01:47:42 2021, MaxMem=   805306368 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 01:47:43 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000357    0.000011    0.000381 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001463   -0.000053   -0.001568 Ang=   0.25 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.96D-01
 Max alpha theta=  0.594 degrees.
 Max  beta theta=  1.252 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Mar 10 01:47:48 2021, MaxMem=   805306368 cpu:        10.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21579372.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   2668.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.87D-15 for   1698   1533.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   2668.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.15D-08 for   2438   2431.
 Iteration    2 A*A^-1 deviation from unit magnitude is 6.00D-15 for   1332.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.68D-15 for   1818    662.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    667.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.36D-16 for   2327    845.
 E= -2901.18933202917    
 DIIS: error= 3.69D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18933202917     IErMin= 1 ErrMin= 3.69D-06
 ErrMax= 3.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-08 BMatP= 9.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   103.076 Goal=   None    Shift=    0.000
 Gap=   102.944 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=3.56D-04              OVMax= 3.27D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  1.00D+00
 E= -2901.18933204460     Delta-E=       -0.000000015436 Rises=F Damp=F
 DIIS: error= 2.94D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18933204460     IErMin= 2 ErrMin= 2.94D-06
 ErrMax= 2.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 9.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D+00 0.797D+00
 Coeff:      0.203D+00 0.797D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.83D-07 MaxDP=2.82D-05 DE=-1.54D-08 OVMax= 1.91D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  1.00D+00  1.02D+00
 E= -2901.18933204572     Delta-E=       -0.000000001116 Rises=F Damp=F
 DIIS: error= 2.61D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18933204572     IErMin= 3 ErrMin= 2.61D-06
 ErrMax= 2.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-01 0.461D+00 0.554D+00
 Coeff:     -0.148D-01 0.461D+00 0.554D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=3.28D-05 DE=-1.12D-09 OVMax= 8.87D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.71D-08    CP:  1.00D+00  1.05D+00  6.18D-01
 E= -2901.18933204768     Delta-E=       -0.000000001964 Rises=F Damp=F
 DIIS: error= 2.39D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18933204768     IErMin= 4 ErrMin= 2.39D-07
 ErrMax= 2.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 1.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-01 0.154D+00 0.207D+00 0.650D+00
 Coeff:     -0.110D-01 0.154D+00 0.207D+00 0.650D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.33D-08 MaxDP=4.01D-06 DE=-1.96D-09 OVMax= 1.48D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.98D-08    CP:  1.00D+00  1.06D+00  6.19D-01  1.03D+00
 E= -2901.18933204790     Delta-E=       -0.000000000219 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18933204790     IErMin= 5 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 1.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-02-0.122D-02 0.779D-02 0.321D+00 0.675D+00
 Coeff:     -0.276D-02-0.122D-02 0.779D-02 0.321D+00 0.675D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.79D-09 MaxDP=5.85D-07 DE=-2.19D-10 OVMax= 1.48D-06

 Error on total polarization charges =  0.01214
 SCF Done:  E(UBHandHLYP) =  -2901.18933205     A.U. after    5 cycles
            NFock=  5  Conv=0.88D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896853406179D+03 PE=-1.078801230770D+04 EE= 3.022740313482D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 02:00:27 2021, MaxMem=   805306368 cpu:      1532.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 Leave Link  701 at Wed Mar 10 02:00:46 2021, MaxMem=   805306368 cpu:        36.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 02:00:47 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 02:05:34 2021, MaxMem=   805306368 cpu:       574.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.85729586D+00-7.51477373D+00 7.53785541D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000253552   -0.000396530   -0.000020381
      2        6           0.000176233   -0.000164494   -0.000489261
      3        1           0.000281803   -0.000552895   -0.000323253
      4        1           0.000190824    0.000960903   -0.000033419
      5        1           0.000289736   -0.000164244    0.000851575
      6        1          -0.000358809    0.000056661   -0.000226878
      7        6           0.000139643   -0.000366941   -0.000172084
      8        6          -0.000027038    0.001001945    0.000598962
      9        1          -0.000448939    0.000389664    0.001804647
     10        1          -0.001290428   -0.000310447   -0.000455167
     11        1          -0.000066212   -0.000448689   -0.000135051
     12        1           0.000261466   -0.000220230   -0.001318430
     13       29           0.000087669    0.000038638   -0.000058161
     14       17          -0.000037708    0.000127361    0.000112223
     15        8           0.000370800    0.002126055   -0.003686724
     16        8          -0.001343718   -0.000477125   -0.000816825
     17        1          -0.000134325   -0.000135352    0.000039282
     18        1           0.001330511    0.000064528    0.000814157
     19        1           0.000619790    0.000483188   -0.000139452
     20        1          -0.000554810   -0.002348509    0.003393542
     21        7           0.000685311   -0.000479975   -0.001243252
     22        6           0.001979016    0.001459733   -0.000027606
     23        8          -0.002329450   -0.000469867   -0.000221921
     24        8          -0.002787986   -0.000758602    0.000401145
     25        1           0.002055705    0.000467636    0.000341005
     26        1          -0.000534730    0.000413593    0.000490283
     27        1           0.000178073   -0.000355962    0.000374704
     28        1          -0.000135085    0.000248140   -0.000458199
     29        6           0.000668068    0.001176485   -0.000272978
     30        7          -0.000541304   -0.000029846    0.000099607
     31        8          -0.000040498   -0.000506004    0.000228508
     32        8           0.000780933   -0.001030371    0.000518955
     33        1           0.000333832    0.000306096   -0.000090244
     34        1           0.000137865   -0.000057116    0.000151460
     35        1          -0.000189789   -0.000047428   -0.000030764
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003686724 RMS     0.000908911
 Leave Link  716 at Wed Mar 10 02:05:34 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  42 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37   39   38   40
                                                         42
 ITU=  0  0  0  0  0 -1  0  0  0  1  0 -1  0  0  1  0  0  0 -1  0
 ITU=  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0  1
 ITU=  0  0
     Eigenvalues ---   -0.01344   0.00033   0.00083   0.00149   0.00154
     Eigenvalues ---    0.00207   0.00261   0.00277   0.00308   0.00365
     Eigenvalues ---    0.00404   0.00412   0.00430   0.00508   0.00580
     Eigenvalues ---    0.00605   0.00731   0.00778   0.00991   0.01108
     Eigenvalues ---    0.01195   0.01525   0.01601   0.01704   0.01812
     Eigenvalues ---    0.01906   0.02299   0.02820   0.02901   0.03130
     Eigenvalues ---    0.03838   0.03996   0.04243   0.04779   0.05038
     Eigenvalues ---    0.05295   0.05517   0.05556   0.05918   0.06612
     Eigenvalues ---    0.07049   0.07213   0.07389   0.08019   0.08558
     Eigenvalues ---    0.08676   0.08832   0.09684   0.10014   0.11249
     Eigenvalues ---    0.11449   0.12098   0.12710   0.13391   0.14761
     Eigenvalues ---    0.15501   0.16273   0.17011   0.17240   0.17769
     Eigenvalues ---    0.18405   0.20567   0.21963   0.22681   0.24744
     Eigenvalues ---    0.26320   0.28572   0.28743   0.30172   0.31973
     Eigenvalues ---    0.32083   0.34229   0.48687   0.52574   0.53622
     Eigenvalues ---    0.54643   0.72200   0.73518   0.80031   0.81666
     Eigenvalues ---    0.83658   0.86960   0.88367   0.90703   0.93656
     Eigenvalues ---    0.94570   0.96764   0.99734   0.99895   1.11596
     Eigenvalues ---    1.14372   1.16220   1.17329   1.24847   1.31435
     Eigenvalues ---    1.32909   1.62973   1.91449   1.99092
 Eigenvalue     1 is  -1.34D-02 should be greater than     0.000000 Eigenvector:
                          Z28       Y5        Z27       Y15       Z26
   1                    0.29024   0.28872   0.26437   0.25522   0.24545
                          Z4        Z21       Y6        Y28       Y26
   1                   -0.23046   0.20556  -0.19357  -0.18032  -0.17561
 RFO step:  Lambda=-1.34803923D-02 EMin=-1.34438100D-02
 I=     1 Eig=   -1.34D-02 Dot1= -3.69D-04
 I=     1 Stepn= -5.30D-01 RXN=   5.30D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  3.69D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.30D-01 in eigenvector direction(s).  Step.Grad= -5.69D-05.
 Quartic linear search produced a step of  0.02717.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.400
 TrRot=  0.001178 -0.000094  0.003617 -1.079802  0.000757  1.079829
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.78100   0.00025   0.00006  -0.00681  -0.00575  -7.78675
    Y1       -3.46983  -0.00040  -0.00004  -0.01744  -0.01728  -3.48711
    Z1       -0.76216  -0.00002  -0.00013   0.00198   0.00592  -0.75624
    X2       -5.33430   0.00018  -0.00001  -0.00856  -0.00709  -5.34138
    Y2       -2.96917  -0.00016   0.00001   0.00957   0.00891  -2.96026
    Z2        0.64643  -0.00049  -0.00003   0.00120   0.00471   0.65114
    X3       -9.30648   0.00028   0.00002  -0.00554  -0.00423  -9.31071
    Y3       -2.44158  -0.00055  -0.00003   0.01077   0.01032  -2.43126
    Z3        0.13803  -0.00032  -0.00021  -0.02511  -0.02001   0.11802
    X4       -8.27404   0.00019   0.00010  -0.01502  -0.01382  -8.28786
    Y4       -5.45805   0.00096  -0.00006  -0.01276  -0.01273  -5.47078
    Z4       -0.65688  -0.00003  -0.00009   0.04889   0.05172  -0.60516
    X5       -7.66600   0.00029   0.00013  -0.00515  -0.00475  -7.67075
    Y5       -2.90403  -0.00016  -0.00010  -0.06125  -0.05982  -2.96385
    Z5       -2.73057   0.00085  -0.00015  -0.01175  -0.00752  -2.73809
    X6       -5.46042  -0.00036  -0.00007  -0.01618  -0.01405  -5.47448
    Y6       -3.68849   0.00006   0.00001   0.04106   0.03911  -3.64938
    Z6        2.56418  -0.00023  -0.00004   0.01372   0.01682   2.58100
    X7        6.33803   0.00014   0.00002  -0.00076  -0.00013   6.33791
    Y7        5.36907  -0.00037  -0.00007   0.00173   0.00251   5.37159
    Z7       -1.15291  -0.00017   0.00002  -0.00758  -0.00262  -1.15553
    X8        4.66861  -0.00003   0.00002   0.00759   0.00887   4.67748
    Y8        3.71783   0.00100  -0.00006   0.00251   0.00213   3.71996
    Z8        0.51583   0.00060  -0.00001   0.00236   0.00678   0.52262
    X9        6.30730  -0.00045  -0.00005  -0.00654  -0.00665   6.30065
    Y9        4.73589   0.00039   0.00002  -0.00275  -0.00058   4.73531
    Z9       -3.10692   0.00180   0.00001  -0.00587  -0.00134  -3.10826
   X10        8.26423  -0.00129   0.00003  -0.00007   0.00082   8.26505
   Y10        5.27282  -0.00031  -0.00017   0.01009   0.01036   5.28318
   Z10       -0.45651  -0.00046  -0.00002  -0.01396  -0.00979  -0.46630
   X11        5.78504  -0.00007   0.00008  -0.00377  -0.00310   5.78194
   Y11        7.34252  -0.00045  -0.00006   0.00024   0.00097   7.34349
   Z11       -1.08437  -0.00014   0.00011  -0.01253  -0.00596  -1.09033
   X12        4.68575   0.00026   0.00006   0.02343   0.02542   4.71116
   Y12        4.46373  -0.00022  -0.00010   0.00047  -0.00123   4.46250
   Z12        2.43566  -0.00132   0.00000   0.00407   0.00898   2.44464
   X13        2.59156   0.00009  -0.00016   0.00674   0.00799   2.59955
   Y13       -1.47931   0.00004  -0.00003   0.00144   0.00105  -1.47827
   Z13        0.51372  -0.00006  -0.00009   0.00734   0.00895   0.52267
   X14        4.80892  -0.00004  -0.00011   0.00167   0.00329   4.81221
   Y14       -5.04128   0.00013  -0.00001  -0.00619  -0.00695  -5.04823
   Z14        1.19565   0.00011  -0.00006  -0.00952  -0.01104   1.18461
   X15        1.12618   0.00037  -0.00002   0.00173   0.00457   1.13075
   Y15       -0.86837   0.00213   0.00020  -0.05414  -0.05712  -0.92549
   Z15        4.69781  -0.00369   0.00010  -0.03134  -0.02864   4.66918
   X16        3.24432  -0.00134  -0.00014  -0.00189  -0.00219   3.24213
   Y16       -1.36910  -0.00048   0.00000   0.01050   0.01308  -1.35602
   Z16       -3.88079  -0.00082  -0.00012   0.00379   0.00522  -3.87557
   X17        4.15121  -0.00013  -0.00031   0.00729   0.00662   4.15783
   Y17       -2.78738  -0.00014  -0.00006   0.01615   0.01914  -2.76824
   Z17       -4.52846   0.00004  -0.00020   0.00272   0.00280  -4.52567
   X18        1.84997   0.00133  -0.00011  -0.00793  -0.00861   1.84136
   Y18       -1.11937   0.00006   0.00021  -0.00608  -0.00258  -1.12195
   Z18       -5.00089   0.00081  -0.00012   0.01476   0.01685  -4.98405
   X19        0.15675   0.00062  -0.00002  -0.02557  -0.02232   0.13443
   Y19       -2.01562   0.00048   0.00022  -0.02499  -0.02866  -2.04428
   Z19        5.69559  -0.00014   0.00000  -0.00965  -0.00745   5.68814
   X20        0.54506  -0.00055   0.00003   0.03033   0.03334   0.57839
   Y20        0.79383  -0.00235   0.00015  -0.03054  -0.03388   0.75995
   Z20        5.09050   0.00339   0.00001   0.01813   0.02206   5.11256
   X21       -4.85244   0.00069  -0.00003  -0.01948  -0.01804  -4.87048
   Y21       -0.19518  -0.00048   0.00001   0.01792   0.01716  -0.17802
   Z21        0.86793  -0.00124   0.00000  -0.04360  -0.03837   0.82957
   X22       -2.95114   0.00198   0.00009   0.00257   0.00380  -2.94734
   Y22       -4.16909   0.00146   0.00004   0.00365   0.00379  -4.16530
   Z22       -0.43572  -0.00003   0.00010   0.02527   0.02725  -0.40847
   X23       -0.93905  -0.00233   0.00007  -0.00681  -0.00554  -0.94459
   Y23       -3.14183  -0.00047   0.00017   0.01421   0.01438  -3.12745
   Z23       -0.18872  -0.00022   0.00017   0.02525   0.02729  -0.16144
   X24       -3.10922  -0.00279   0.00025   0.02385   0.02491  -3.08431
   Y24       -6.35474  -0.00076  -0.00005  -0.00355  -0.00278  -6.35752
   Z24       -1.53838   0.00040   0.00024   0.03412   0.03483  -1.50355
   X25       -4.80503   0.00206   0.00028   0.02422   0.02526  -4.77978
   Y25       -6.97819   0.00047  -0.00022  -0.00441  -0.00371  -6.98190
   Z25       -1.69306   0.00034   0.00031  -0.00860  -0.00763  -1.70069
   X26       -5.81432  -0.00053  -0.00002  -0.01516  -0.01320  -5.82752
   Y26        0.55716   0.00041   0.00000   0.03725   0.03547   0.59262
   Z26        2.34237   0.00049   0.00002  -0.05207  -0.04596   2.29641
   X27       -5.40201   0.00018  -0.00001  -0.03685  -0.03598  -5.43799
   Y27        0.74738  -0.00036   0.00003  -0.01165  -0.01135   0.73603
   Z27       -0.71217   0.00037   0.00002  -0.05608  -0.05002  -0.76219
   X28       -2.97790  -0.00014  -0.00005  -0.01618  -0.01468  -2.99259
   Y28        0.18292   0.00025  -0.00002   0.03825   0.03735   0.22027
   Z28        1.11468  -0.00046   0.00000  -0.06157  -0.05673   1.05794
   X29        1.88650   0.00067   0.00001   0.00218   0.00321   1.88971
   Y29        3.71286   0.00118   0.00004   0.00667   0.00679   3.71965
   Z29       -0.18793  -0.00027   0.00003   0.01832   0.02377  -0.16417
   X30        5.51951  -0.00054  -0.00005   0.00278   0.00410   5.52362
   Y30        1.07569  -0.00003  -0.00008   0.00068   0.00024   1.07593
   Z30        0.62780   0.00010  -0.00007  -0.00846  -0.00617   0.62163
   X31        0.64791  -0.00004  -0.00004   0.00019   0.00125   0.64916
   Y31        1.77559  -0.00051   0.00007   0.00800   0.00805   1.78365
   Z31       -0.10938   0.00023  -0.00006   0.02621   0.03072  -0.07866
   X32        0.74816   0.00078   0.00005   0.00448   0.00528   0.75344
   Y32        5.80345  -0.00103   0.00011   0.00837   0.00891   5.81236
   Z32       -0.76987   0.00052   0.00016   0.02227   0.02966  -0.74022
   X33        1.84122   0.00033   0.00007   0.01230   0.01307   1.85429
   Y33        7.24457   0.00031   0.00009   0.00390   0.00446   7.24903
   Z33       -0.78531  -0.00009   0.00026   0.01060   0.01866  -0.76665
   X34        6.64976   0.00014  -0.00008   0.02370   0.02553   6.67529
   Y34        0.80612  -0.00006  -0.00015  -0.00115  -0.00262   0.80349
   Z34        2.13531   0.00015  -0.00007  -0.02133  -0.01963   2.11568
   X35        6.55980  -0.00019  -0.00005  -0.01797  -0.01720   6.54260
   Y35        0.65750  -0.00005  -0.00008  -0.00352  -0.00289   0.65461
   Z35       -0.91583  -0.00003  -0.00006  -0.02578  -0.02412  -0.93995
         Item               Value     Threshold  Converged?
 Maximum Force            0.003687     0.000450     NO 
 RMS     Force            0.000909     0.000300     NO 
 Maximum Displacement     0.059818     0.001800     NO 
 RMS     Displacement     0.020535     0.001200     NO 
 Predicted change in Energy=-4.523279D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 02:05:35 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.120572   -1.845299   -0.400186
      2          6           0       -2.826538   -1.566502    0.344571
      3          1           0       -4.927016   -1.286570    0.062454
      4          1           0       -4.385746   -2.895015   -0.320239
      5          1           0       -4.059187   -1.568402   -1.448935
      6          1           0       -2.896968   -1.931167    1.365808
      7          6           0        3.353875    2.842521   -0.611478
      8          6           0        2.475215    1.968519    0.276556
      9          1           0        3.334161    2.505817   -1.644819
     10          1           0        4.373675    2.795738   -0.246756
     11          1           0        3.059670    3.886009   -0.576977
     12          1           0        2.493041    2.361455    1.293647
     13         29           0        1.375623   -0.782265    0.276585
     14         17           0        2.546512   -2.671411    0.626867
     15          8           0        0.598368   -0.489746    2.470822
     16          8           0        1.715661   -0.717573   -2.050865
     17          1           0        2.200228   -1.464890   -2.394879
     18          1           0        0.974406   -0.593708   -2.637444
     19          1           0        0.071135   -1.081785    3.010035
     20          1           0        0.306072    0.402146    2.705450
     21          7           0       -2.577347   -0.094203    0.438989
     22          6           0       -1.559664   -2.204182   -0.216151
     23          8           0       -0.499854   -1.654976   -0.085429
     24          8           0       -1.632146   -3.364254   -0.795642
     25          1           0       -2.529348   -3.694663   -0.899966
     26          1           0       -3.083789    0.313603    1.215210
     27          1           0       -2.877661    0.389489   -0.403332
     28          1           0       -1.583608    0.116561    0.559838
     29          6           0        0.999990    1.968353   -0.086873
     30          7           0        2.922971    0.569357    0.328955
     31          8           0        0.343519    0.943864   -0.041624
     32          8           0        0.398705    3.075769   -0.391706
     33          1           0        0.981248    3.836021   -0.405691
     34          1           0        3.532410    0.425191    1.119572
     35          1           0        3.462197    0.346405   -0.497400
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518853   0.000000
     3  H    1.084696   2.137746   0.000000
     4  H    1.085639   2.153612   1.739690   0.000000
     5  H    1.086423   2.176256   1.765462   1.772145   0.000000
     6  H    2.150190   1.086677   2.497065   2.447083   3.066779
     7  C    8.825398   7.651864   9.277755   9.638769   8.666664
     8  C    7.649026   6.372565   8.089158   8.431068   7.627944
     9  H    8.720915   7.648246   9.249001   9.514223   8.443886
    10  H    9.680651   8.439306  10.161875  10.445933   9.571004
    11  H    9.188853   8.076297   9.536855  10.073848   9.010495
    12  H    8.019085   6.680383   8.359496   8.806407   8.117710
    13  Cu   5.638814   4.275256   6.326408   6.165491   5.756092
    14  Cl   6.796125   5.492740   7.621678   7.000229   7.011479
    15  O    5.687584   4.172569   6.079888   6.198123   6.182298
    16  O    6.169127   5.204841   6.993929   6.705482   5.868142
    17  H    6.638978   5.725670   7.541081   7.051556   6.331335
    18  H    5.703561   4.928074   6.526583   6.276677   5.263044
    19  H    5.457377   3.966883   5.806176   5.851693   6.097439
    20  H    5.855865   4.388914   6.101016   6.483765   6.340146
    21  N    2.480342   1.496220   2.661666   3.419251   2.816624
    22  C    2.592473   1.525128   3.501242   2.911155   2.858599
    23  O    3.639354   2.367739   4.444925   4.085705   3.812544
    24  O    2.942087   2.441019   3.988643   2.833462   3.089078
    25  H    2.490366   2.483197   3.531852   2.102792   2.676333
    26  H    2.888820   2.087818   2.699424   3.787865   3.404558
    27  H    2.557169   2.094725   2.688120   3.615134   2.514483
    28  H    3.347645   2.103311   3.659856   4.206673   3.605934
    29  C    6.392360   5.227204   6.763596   7.260369   6.321323
    30  N    7.481558   6.133433   8.070799   8.114226   7.515413
    31  O    5.275994   4.062062   5.724003   6.097587   5.260782
    32  O    6.681381   5.700437   6.899244   7.651558   6.523715
    33  H    7.635836   6.652021   7.833753   8.609225   7.463386
    34  H    8.126065   6.708479   8.695374   8.705976   8.258570
    35  H    7.893758   6.626939   8.564984   8.492844   7.819407
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.109919   0.000000
     8  C    6.727137   1.524640   0.000000
     9  H    8.220563   1.086992   2.172132   0.000000
    10  H    8.820785   1.084068   2.135954   1.766133   0.000000
    11  H    8.549590   1.084719   2.178732   1.766511   1.739065
    12  H    6.890864   2.145218   1.090500   3.059886   2.469459
    13  Cu   4.556470   4.223885   2.962417   4.282422   4.697266
    14  Cl   5.543056   5.708658   4.653681   5.708295   5.830219
    15  O    3.939051   5.310122   3.792153   5.778966   5.694961
    16  O    5.867095   4.174907   3.634405   3.629691   4.760588
    17  H    6.351503   4.802625   4.358954   4.197011   5.243210
    18  H    5.727334   4.644791   4.160389   4.020050   5.362720
    19  H    3.497794   6.268326   4.749301   6.722044   6.644827
    20  H    4.183115   5.123138   3.613617   5.702595   5.566884
    21  N    2.082208   6.701285   5.459816   6.785888   7.559016
    22  C    2.089381   7.054669   5.825327   6.940799   7.759165
    23  O    2.815763   5.946044   4.702317   5.868864   6.601982
    24  O    2.885373   7.963565   6.816046   7.735828   8.620711
    25  H    2.894615   8.799449   7.648627   8.566300   9.497564
    26  H    2.257560   7.153722   5.875572   7.360411   7.994505
    27  H    2.918164   6.700204   5.622176   6.678837   7.641756
    28  H    2.562751   5.760345   4.470351   5.895210   6.581627
    29  C    5.701124   2.565181   1.519331   2.857344   3.477338
    30  N    6.418674   2.497472   1.469995   2.795485   2.718963
    31  O    4.554934   3.604424   2.386479   3.735487   4.440008
    32  O    6.246577   2.972496   2.446317   3.242227   3.987457
    33  H    7.172114   2.580455   2.486958   2.973395   3.551903
    34  H    6.852004   2.978572   2.051877   3.465568   2.862529
    35  H    7.006987   2.501068   2.050463   2.448677   2.625423
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.478824   0.000000
    13  Cu   5.035609   3.487981   0.000000
    14  Cl   6.686727   5.077124   2.250011   0.000000
    15  O    5.873186   3.620065   2.346139   3.457614   0.000000
    16  O    5.017137   4.611994   2.353047   3.417315   4.663250
    17  H    5.716251   5.322770   2.877963   3.272087   5.214586
    18  H    5.353664   5.147108   2.947557   4.176612   5.123142
    19  H    6.817402   4.546154   3.043542   3.786012   0.958767
    20  H    5.522131   3.258053   2.906227   4.334378   0.967450
    21  N    6.974972   5.698204   4.015692   5.738574   3.790774
    22  C    7.652376   6.288795   3.298567   4.217780   3.849183
    23  O    6.604116   5.195285   2.100023   3.289507   3.016334
    24  O    8.638707   7.359758   4.106460   4.468193   4.889558
    25  H    9.423801   8.167796   5.011501   5.398391   5.605026
    26  H    7.329127   5.941454   4.687036   6.399746   3.972431
    27  H    6.892583   5.967648   4.463824   6.312850   4.595280
    28  H    6.087784   4.711379   3.105668   4.983490   2.963189
    29  C    2.856552   2.071126   2.799839   4.942525   3.570063
    30  N    3.440869   2.080165   2.055215   3.276133   3.333628
    31  O    4.039838   2.900509   2.036177   4.286055   2.903888
    32  O    2.787749   2.781528   4.035518   6.219376   4.576770
    33  H    2.086067   2.710648   4.685040   6.772215   5.208952
    34  H    3.883172   2.204475   2.611572   3.286897   3.357319
    35  H    3.563307   2.864881   2.495344   3.348084   4.208445
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954795   0.000000
    18  H    0.953350   1.523297   0.000000
    19  H    5.333837   5.821761   5.740046   0.000000
    20  H    5.085591   5.752130   5.475847   1.532977   0.000000
    21  N    5.001788   5.721435   4.725346   3.821001   3.700988
    22  C    4.037813   4.407970   3.857174   3.785175   4.337011
    23  O    3.106472   3.558109   3.132493   3.199449   3.559533
    24  O    4.448406   4.566425   4.226378   4.753315   5.495462
    25  H    5.311096   5.438340   4.991096   5.373803   6.149998
    26  H    5.896210   6.642035   5.668783   3.888707   3.704026
    27  H    5.003854   5.761071   4.560302   4.744588   4.449814
    28  H    4.289141   5.054578   4.155783   3.190246   2.873343
    29  C    3.403475   4.307507   3.615276   4.444878   3.275910
    30  N    2.962655   3.475599   3.734856   4.248226   3.538905
    31  O    2.946217   3.845423   3.082277   3.672882   2.800227
    32  O    4.344724   5.279751   4.340488   5.381857   4.092580
    33  H    4.897058   5.791583   4.960168   6.056426   4.682580
    34  H    3.828597   4.206956   4.657972   4.221996   3.595108
    35  H    2.568207   2.910976   3.413606   5.083417   4.496942
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.432468   0.000000
    23  O    2.650850   1.200796   0.000000
    24  O    3.620905   1.298781   2.169820   0.000000
    25  H    3.841669   1.905105   2.990425   0.961783   0.000000
    26  H    1.012575   3.272765   3.499098   4.435925   4.565915
    27  H    1.016687   2.915353   3.151962   3.974393   4.128955
    28  H    1.023007   2.447157   2.174681   3.735740   4.189377
    29  C    4.162692   4.896793   3.921485   5.988922   6.722135
    30  N    5.541292   5.299403   4.103060   6.122671   7.029929
    31  O    3.136883   3.682765   2.732612   4.799133   5.523229
    32  O    4.426699   5.634173   4.825056   6.764718   7.393955
    33  H    5.368775   6.555624   5.696251   7.669801   8.323448
    34  H    6.169449   5.884469   4.694494   6.685849   7.602411
    35  H    6.127565   5.639476   4.457925   6.309538   7.238156
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633379   0.000000
    28  H    1.648903   1.636081   0.000000
    29  C    4.594657   4.198707   3.243817   0.000000
    30  N    6.077173   5.849439   4.535150   2.414116   0.000000
    31  O    3.704498   3.288490   2.181744   1.217611   2.632709
    32  O    4.726469   4.236840   3.686721   1.296471   3.629514
    33  H    5.617764   5.173950   4.620077   1.894777   3.870541
    34  H    6.617831   6.588591   5.155793   3.201563   1.008601
    35  H    6.766391   6.340703   5.160498   2.976862   1.011600
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161162   0.000000
    33  H    2.983926   0.957880   0.000000
    34  H    3.433136   4.373743   4.524226   0.000000
    35  H    3.207934   4.104337   4.282632   1.620412   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.53D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.607802   -1.474854   -0.351459
      2          6           0        3.379486   -0.920152    0.348870
      3          1           0        4.958917   -2.351153    0.182755
      4          1           0        5.417543   -0.752144   -0.326514
      5          1           0        4.403693   -1.751314   -1.382101
      6          1           0        3.640528   -0.578598    1.346900
      7          6           0       -4.208328   -1.162965   -0.608801
      8          6           0       -2.992243   -0.865436    0.261337
      9          1           0       -4.000130   -0.977993   -1.659510
     10          1           0       -5.025846   -0.523700   -0.295417
     11          1           0       -4.552438   -2.185247   -0.494154
     12          1           0       -3.230487   -1.099092    1.299525
     13         29           0       -0.535286    0.784935    0.136621
     14         17           0       -0.440869    3.026193    0.310970
     15          8           0       -0.062547    0.280922    2.378687
     16          8           0       -0.847321    0.738835   -2.195189
     17          1           0       -0.826514    1.599388   -2.608287
     18          1           0       -0.302913    0.174774   -2.737713
     19          1           0        0.705183    0.515666    2.902825
     20          1           0       -0.323393   -0.599573    2.683069
     21          7           0        2.344738   -1.986353    0.525471
     22          6           0        2.692429    0.271715   -0.309479
     23          8           0        1.506994    0.423783   -0.193161
     24          8           0        3.406536    1.141457   -0.957886
     25          1           0        4.334366    0.902345   -1.041445
     26          1           0        2.532062   -2.545290    1.348762
     27          1           0        2.322759   -2.619829   -0.269436
     28          1           0        1.404400   -1.593190    0.613394
     29          6           0       -1.771844   -1.721330   -0.032670
     30          7           0       -2.575110    0.542946    0.203498
     31          8           0       -0.652763   -1.241606   -0.022588
     32          8           0       -1.897295   -2.995276   -0.238000
     33          1           0       -2.806638   -3.296226   -0.230367
     34          1           0       -2.999608    1.065896    0.954230
     35          1           0       -2.893443    0.963969   -0.659485
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4993295      0.2816031      0.2182635
 Leave Link  202 at Wed Mar 10 02:05:35 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.3694141213 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2680
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.43D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.38%
 GePol: Cavity surface area                          =    354.628 Ang**2
 GePol: Cavity volume                                =    367.616 Ang**3
 Leave Link  301 at Wed Mar 10 02:05:36 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.00D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 02:05:39 2021, MaxMem=   805306368 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 02:05:40 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001061   -0.000501   -0.000169 Ang=   0.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77449467484    
 Leave Link  401 at Wed Mar 10 02:06:04 2021, MaxMem=   805306368 cpu:        47.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21547200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2662.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.95D-15 for   2059    251.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2662.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.02D-09 for   2404   2189.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.78D-15 for    376.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.44D-15 for   1625     30.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2658.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.15D-16 for   1160   1097.
 E= -2901.18816298140    
 DIIS: error= 6.49D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18816298140     IErMin= 1 ErrMin= 6.49D-04
 ErrMax= 6.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=2.92D-04 MaxDP=2.79D-02              OVMax= 5.26D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.90D-04    CP:  1.00D+00
 E= -2901.18910356769     Delta-E=       -0.000940586291 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18910356769     IErMin= 2 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 3.06D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com: -0.674D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.673D-01 0.107D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.64D-05 MaxDP=3.37D-03 DE=-9.41D-04 OVMax= 2.09D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.70D-05    CP:  1.00D+00  1.08D+00
 E= -2901.18912823713     Delta-E=       -0.000024669446 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18912823713     IErMin= 2 ErrMin= 1.48D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.19D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
 Coeff-Com: -0.666D-01 0.564D+00 0.503D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.665D-01 0.563D+00 0.504D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=8.03D-04 DE=-2.47D-05 OVMax= 7.58D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.82D-06    CP:  1.00D+00  1.09D+00  8.26D-01
 E= -2901.18914380960     Delta-E=       -0.000015572468 Rises=F Damp=F
 DIIS: error= 5.94D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18914380960     IErMin= 4 ErrMin= 5.94D-05
 ErrMax= 5.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 1.17D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-01 0.110D+00 0.187D+00 0.722D+00
 Coeff:     -0.191D-01 0.110D+00 0.187D+00 0.722D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.82D-06 MaxDP=2.18D-04 DE=-1.56D-05 OVMax= 1.77D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.51D-06    CP:  1.00D+00  1.09D+00  8.71D-01  1.05D+00
 E= -2901.18914433315     Delta-E=       -0.000000523548 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18914433315     IErMin= 5 ErrMin= 3.55D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 5.12D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-02-0.390D-01 0.195D-01 0.426D+00 0.592D+00
 Coeff:      0.107D-02-0.390D-01 0.195D-01 0.426D+00 0.592D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.49D-06 MaxDP=1.09D-04 DE=-5.24D-07 OVMax= 1.44D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  1.00D+00  1.09D+00  8.89D-01  1.10D+00  9.40D-01
 E= -2901.18914464511     Delta-E=       -0.000000311957 Rises=F Damp=F
 DIIS: error= 2.82D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18914464511     IErMin= 6 ErrMin= 2.82D-05
 ErrMax= 2.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 2.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-02-0.179D-01-0.105D-01 0.212D-01 0.143D+00 0.862D+00
 Coeff:      0.175D-02-0.179D-01-0.105D-01 0.212D-01 0.143D+00 0.862D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.17D-07 MaxDP=1.30D-04 DE=-3.12D-07 OVMax= 1.57D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.54D-07    CP:  1.00D+00  1.09D+00  9.00D-01  1.12D+00  9.61D-01
                    CP:  1.04D+00
 E= -2901.18914476936     Delta-E=       -0.000000124255 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18914476936     IErMin= 7 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-08 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-03 0.219D-02-0.529D-02-0.587D-01-0.663D-01 0.160D+00
 Coeff-Com:  0.967D+00
 Coeff:      0.224D-03 0.219D-02-0.529D-02-0.587D-01-0.663D-01 0.160D+00
 Coeff:      0.967D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.29D-07 MaxDP=6.10D-05 DE=-1.24D-07 OVMax= 1.71D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.85D-07    CP:  1.00D+00  1.09D+00  9.01D-01  1.12D+00  1.01D+00
                    CP:  1.20D+00  1.37D+00
 E= -2901.18914488378     Delta-E=       -0.000000114416 Rises=F Damp=F
 DIIS: error= 2.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18914488378     IErMin= 8 ErrMin= 2.32D-05
 ErrMax= 2.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 7.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-02 0.196D-01 0.774D-02-0.506D-01-0.185D+00-0.792D+00
 Coeff-Com:  0.469D+00 0.153D+01
 Coeff:     -0.166D-02 0.196D-01 0.774D-02-0.506D-01-0.185D+00-0.792D+00
 Coeff:      0.469D+00 0.153D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.37D-04 DE=-1.14D-07 OVMax= 3.85D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.43D-07    CP:  1.00D+00  1.09D+00  9.02D-01  1.13D+00  1.09D+00
                    CP:  1.47D+00  2.40D+00  2.50D+00
 E= -2901.18914509428     Delta-E=       -0.000000210504 Rises=F Damp=F
 DIIS: error= 1.76D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18914509428     IErMin= 9 ErrMin= 1.76D-05
 ErrMax= 1.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 5.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.758D-03 0.408D-02 0.815D-02 0.421D-01 0.152D-01-0.410D+00
 Coeff-Com: -0.886D+00 0.484D+00 0.174D+01
 Coeff:     -0.758D-03 0.408D-02 0.815D-02 0.421D-01 0.152D-01-0.410D+00
 Coeff:     -0.886D+00 0.484D+00 0.174D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=2.07D-04 DE=-2.11D-07 OVMax= 5.84D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.00D+00  1.09D+00  9.05D-01  1.13D+00  1.13D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2901.18914529853     Delta-E=       -0.000000204251 Rises=F Damp=F
 DIIS: error= 9.05D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18914529853     IErMin=10 ErrMin= 9.05D-06
 ErrMax= 9.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 3.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.756D-03-0.114D-01-0.130D-02 0.541D-01 0.134D+00 0.336D+00
 Coeff-Com: -0.748D+00-0.796D+00 0.820D+00 0.121D+01
 Coeff:      0.756D-03-0.114D-01-0.130D-02 0.541D-01 0.134D+00 0.336D+00
 Coeff:     -0.748D+00-0.796D+00 0.820D+00 0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=1.63D-04 DE=-2.04D-07 OVMax= 4.66D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.35D-07    CP:  1.00D+00  1.09D+00  9.07D-01  1.14D+00  1.18D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2901.18914536325     Delta-E=       -0.000000064721 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18914536325     IErMin=11 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-03-0.258D-02-0.149D-02 0.337D-02 0.183D-01 0.108D+00
 Coeff-Com:  0.628D-02-0.192D+00-0.119D+00 0.192D+00 0.987D+00
 Coeff:      0.235D-03-0.258D-02-0.149D-02 0.337D-02 0.183D-01 0.108D+00
 Coeff:      0.628D-02-0.192D+00-0.119D+00 0.192D+00 0.987D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=2.65D-05 DE=-6.47D-08 OVMax= 8.50D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.78D-08    CP:  1.00D+00  1.09D+00  9.06D-01  1.14D+00  1.19D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.24D+00
 E= -2901.18914536575     Delta-E=       -0.000000002497 Rises=F Damp=F
 DIIS: error= 9.13D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18914536575     IErMin=12 ErrMin= 9.13D-07
 ErrMax= 9.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-10 BMatP= 9.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-05 0.516D-03-0.364D-03-0.604D-02-0.106D-01-0.477D-02
 Coeff-Com:  0.111D+00 0.363D-01-0.169D+00-0.992D-01 0.407D+00 0.735D+00
 Coeff:     -0.619D-05 0.516D-03-0.364D-03-0.604D-02-0.106D-01-0.477D-02
 Coeff:      0.111D+00 0.363D-01-0.169D+00-0.992D-01 0.407D+00 0.735D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.35D-08 MaxDP=5.59D-06 DE=-2.50D-09 OVMax= 1.75D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.18D-08    CP:  1.00D+00  1.09D+00  9.06D-01  1.14D+00  1.19D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.29D+00  1.21D+00
 E= -2901.18914536600     Delta-E=       -0.000000000249 Rises=F Damp=F
 DIIS: error= 7.71D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18914536600     IErMin=13 ErrMin= 7.71D-07
 ErrMax= 7.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 3.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.521D-04 0.747D-03 0.175D-03-0.321D-02-0.791D-02-0.241D-01
 Coeff-Com:  0.428D-01 0.534D-01-0.435D-01-0.773D-01-0.322D-01 0.304D+00
 Coeff-Com:  0.788D+00
 Coeff:     -0.521D-04 0.747D-03 0.175D-03-0.321D-02-0.791D-02-0.241D-01
 Coeff:      0.428D-01 0.534D-01-0.435D-01-0.773D-01-0.322D-01 0.304D+00
 Coeff:      0.788D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=2.54D-06 DE=-2.49D-10 OVMax= 7.68D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.81D-08    CP:  1.00D+00  1.09D+00  9.06D-01  1.14D+00  1.19D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.31D+00  1.27D+00  1.29D+00
 E= -2901.18914536610     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 6.98D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18914536610     IErMin=14 ErrMin= 6.98D-07
 ErrMax= 6.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-11 BMatP= 1.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.593D-05-0.228D-03 0.853D-04 0.236D-02 0.402D-02 0.417D-02
 Coeff-Com: -0.420D-01-0.165D-01 0.617D-01 0.400D-01-0.139D+00-0.284D+00
 Coeff-Com: -0.502D-01 0.142D+01
 Coeff:      0.593D-05-0.228D-03 0.853D-04 0.236D-02 0.402D-02 0.417D-02
 Coeff:     -0.420D-01-0.165D-01 0.617D-01 0.400D-01-0.139D+00-0.284D+00
 Coeff:     -0.502D-01 0.142D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.96D-08 MaxDP=3.18D-06 DE=-1.01D-10 OVMax= 1.12D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.00D+00  1.09D+00  9.06D-01  1.14D+00  1.19D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.31D+00  1.35D+00  1.67D+00  1.97D+00
 E= -2901.18914536643     Delta-E=       -0.000000000327 Rises=F Damp=F
 DIIS: error= 5.88D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18914536643     IErMin=15 ErrMin= 5.88D-07
 ErrMax= 5.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-11 BMatP= 8.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.622D-04-0.101D-02-0.134D-03 0.513D-02 0.118D-01 0.303D-01
 Coeff-Com: -0.756D-01-0.733D-01 0.886D-01 0.117D+00-0.393D-01-0.542D+00
 Coeff-Com: -0.101D+01 0.822D+00 0.167D+01
 Coeff:      0.622D-04-0.101D-02-0.134D-03 0.513D-02 0.118D-01 0.303D-01
 Coeff:     -0.756D-01-0.733D-01 0.886D-01 0.117D+00-0.393D-01-0.542D+00
 Coeff:     -0.101D+01 0.822D+00 0.167D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.72D-08 MaxDP=6.15D-06 DE=-3.27D-10 OVMax= 2.23D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.36D-08    CP:  1.00D+00  1.09D+00  9.06D-01  1.14D+00  1.19D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.34D+00  1.48D+00  2.33D+00  3.00D+00  2.86D+00
 E= -2901.18914536672     Delta-E=       -0.000000000287 Rises=F Damp=F
 DIIS: error= 3.68D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18914536672     IErMin=16 ErrMin= 3.68D-07
 ErrMax= 3.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 6.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04-0.813D-04-0.970D-04-0.824D-03-0.179D-03 0.509D-02
 Coeff-Com:  0.200D-01-0.467D-02-0.379D-01-0.707D-02 0.136D+00 0.136D+00
 Coeff-Com: -0.245D+00-0.125D+01 0.478D+00 0.177D+01
 Coeff:      0.132D-04-0.813D-04-0.970D-04-0.824D-03-0.179D-03 0.509D-02
 Coeff:      0.200D-01-0.467D-02-0.379D-01-0.707D-02 0.136D+00 0.136D+00
 Coeff:     -0.245D+00-0.125D+01 0.478D+00 0.177D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.58D-08 MaxDP=7.97D-06 DE=-2.87D-10 OVMax= 2.93D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.00D+00  1.09D+00  9.06D-01  1.14D+00  1.19D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.36D+00  1.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00
 E= -2901.18914536698     Delta-E=       -0.000000000268 Rises=F Damp=F
 DIIS: error= 9.93D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18914536698     IErMin=17 ErrMin= 9.93D-08
 ErrMax= 9.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-12 BMatP= 2.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04 0.213D-03-0.207D-04-0.139D-02-0.312D-02-0.512D-02
 Coeff-Com:  0.238D-01 0.165D-01-0.338D-01-0.300D-01 0.562D-01 0.171D+00
 Coeff-Com:  0.169D+00-0.625D+00-0.229D+00 0.581D+00 0.909D+00
 Coeff:     -0.103D-04 0.213D-03-0.207D-04-0.139D-02-0.312D-02-0.512D-02
 Coeff:      0.238D-01 0.165D-01-0.338D-01-0.300D-01 0.562D-01 0.171D+00
 Coeff:      0.169D+00-0.625D+00-0.229D+00 0.581D+00 0.909D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.10D-08 MaxDP=2.17D-06 DE=-2.68D-10 OVMax= 7.61D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  1.09D+00  9.06D-01  1.14D+00  1.19D+00
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.36D+00  1.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.31D+00
 E= -2901.18914536709     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 7.18D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18914536709     IErMin=18 ErrMin= 7.18D-08
 ErrMax= 7.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 5.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.447D-05 0.674D-04 0.105D-05-0.246D-03-0.842D-03-0.180D-02
 Coeff-Com:  0.311D-02 0.509D-02-0.358D-02-0.681D-02-0.391D-02 0.243D-01
 Coeff-Com:  0.835D-01 0.258D-02-0.123D+00-0.948D-01 0.239D+00 0.877D+00
 Coeff:     -0.447D-05 0.674D-04 0.105D-05-0.246D-03-0.842D-03-0.180D-02
 Coeff:      0.311D-02 0.509D-02-0.358D-02-0.681D-02-0.391D-02 0.243D-01
 Coeff:      0.835D-01 0.258D-02-0.123D+00-0.948D-01 0.239D+00 0.877D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.80D-09 MaxDP=5.33D-07 DE=-1.03D-10 OVMax= 1.22D-06

 Error on total polarization charges =  0.01215
 SCF Done:  E(UBHandHLYP) =  -2901.18914537     A.U. after   18 cycles
            NFock= 18  Conv=0.48D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896811765812D+03 PE=-1.078833545899D+04 EE= 3.022965133687D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 02:50:12 2021, MaxMem=   805306368 cpu:      5294.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 Leave Link  701 at Wed Mar 10 02:50:31 2021, MaxMem=   805306368 cpu:        35.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 02:50:31 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 02:55:18 2021, MaxMem=   805306368 cpu:       574.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.83842959D+00-7.53807285D+00 7.34605597D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000234109    0.000025247    0.000186161
      2        6          -0.000020242   -0.000091863   -0.000545167
      3        1           0.000633532   -0.000937315   -0.000499693
      4        1           0.000433524    0.001117934   -0.000158135
      5        1           0.000598702   -0.000255064    0.001477918
      6        1          -0.000052765    0.000158106   -0.000814169
      7        6          -0.000442876   -0.000512234   -0.000303224
      8        6          -0.000201893    0.001066030    0.000520687
      9        1          -0.000413513    0.000318710    0.001768012
     10        1          -0.000650356   -0.000499041   -0.000269707
     11        1          -0.000232800   -0.000131495   -0.000041257
     12        1           0.000068985   -0.000392242   -0.001683281
     13       29          -0.000586509   -0.000082666    0.000142785
     14       17           0.000132375    0.000107294   -0.000051297
     15        8          -0.007668647    0.012227403    0.004877284
     16        8           0.000599120   -0.001081154    0.000612922
     17        1          -0.000318814    0.000091173    0.000166074
     18        1          -0.000547620    0.000434535   -0.000759741
     19        1           0.003817088    0.001406063   -0.003518609
     20        1           0.004382962   -0.013075499   -0.001085191
     21        7           0.002268424   -0.000415993   -0.001940121
     22        6          -0.000222734    0.000710351   -0.001449774
     23        8           0.000099852    0.000825069    0.000390414
     24        8          -0.005586130   -0.001507811    0.000070154
     25        1           0.003965015    0.001208986    0.001243982
     26        1          -0.000774372    0.000379591    0.000837676
     27        1           0.000383544   -0.000595489    0.000828548
     28        1          -0.001931849   -0.000491464   -0.000609383
     29        6           0.000994916    0.000686188   -0.000165304
     30        7           0.001414725   -0.000545394   -0.000292850
     31        8           0.000193364   -0.000243483    0.000058456
     32        8           0.001121346   -0.000278826    0.000475394
     33        1          -0.000239797   -0.000172660   -0.000056409
     34        1          -0.000579270    0.000006381   -0.000912459
     35        1          -0.000871396    0.000540631    0.001499302
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013075499 RMS     0.002296292
 Leave Link  716 at Wed Mar 10 02:55:19 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  43 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37   39   38   40
                                                         43   42
 ITU=  0  0  0  0  0  0 -1  0  0  0  1  0 -1  0  0  1  0  0  0 -1
 ITU=  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0  0
 ITU=  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.77415.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.78675   0.00023   0.00445   0.00000   0.00445  -7.78230
    Y1       -3.48711   0.00003   0.01338   0.00000   0.01338  -3.47373
    Z1       -0.75624   0.00019  -0.00458   0.00000  -0.00458  -0.76082
    X2       -5.34138  -0.00002   0.00549   0.00000   0.00549  -5.33590
    Y2       -2.96026  -0.00009  -0.00690   0.00000  -0.00690  -2.96716
    Z2        0.65114  -0.00055  -0.00365   0.00000  -0.00365   0.64750
    X3       -9.31071   0.00063   0.00328   0.00000   0.00328  -9.30744
    Y3       -2.43126  -0.00094  -0.00799   0.00000  -0.00799  -2.43925
    Z3        0.11802  -0.00050   0.01549   0.00000   0.01549   0.13351
    X4       -8.28786   0.00043   0.01070   0.00000   0.01070  -8.27716
    Y4       -5.47078   0.00112   0.00985   0.00000   0.00985  -5.46093
    Z4       -0.60516  -0.00016  -0.04004   0.00000  -0.04004  -0.64520
    X5       -7.67075   0.00060   0.00367   0.00000   0.00367  -7.66708
    Y5       -2.96385  -0.00026   0.04631   0.00000   0.04631  -2.91754
    Z5       -2.73809   0.00148   0.00582   0.00000   0.00582  -2.73227
    X6       -5.47448  -0.00005   0.01088   0.00000   0.01088  -5.46360
    Y6       -3.64938   0.00016  -0.03028   0.00000  -0.03028  -3.67966
    Z6        2.58100  -0.00081  -0.01302   0.00000  -0.01302   2.56798
    X7        6.33791  -0.00044   0.00010   0.00000   0.00010   6.33800
    Y7        5.37159  -0.00051  -0.00194   0.00000  -0.00194   5.36964
    Z7       -1.15553  -0.00030   0.00203   0.00000   0.00203  -1.15350
    X8        4.67748  -0.00020  -0.00687   0.00000  -0.00687   4.67061
    Y8        3.71996   0.00107  -0.00165   0.00000  -0.00165   3.71831
    Z8        0.52262   0.00052  -0.00525   0.00000  -0.00525   0.51736
    X9        6.30065  -0.00041   0.00515   0.00000   0.00515   6.30580
    Y9        4.73531   0.00032   0.00045   0.00000   0.00045   4.73576
    Z9       -3.10826   0.00177   0.00104   0.00000   0.00104  -3.10722
   X10        8.26505  -0.00065  -0.00064   0.00000  -0.00064   8.26441
   Y10        5.28318  -0.00050  -0.00802   0.00000  -0.00802   5.27516
   Z10       -0.46630  -0.00027   0.00758   0.00000   0.00758  -0.45872
   X11        5.78194  -0.00023   0.00240   0.00000   0.00240   5.78434
   Y11        7.34349  -0.00013  -0.00075   0.00000  -0.00075   7.34274
   Z11       -1.09033  -0.00004   0.00461   0.00000   0.00461  -1.08571
   X12        4.71116   0.00007  -0.01968   0.00000  -0.01968   4.69149
   Y12        4.46250  -0.00039   0.00095   0.00000   0.00095   4.46345
   Z12        2.44464  -0.00168  -0.00695   0.00000  -0.00695   2.43769
   X13        2.59955  -0.00059  -0.00618   0.00000  -0.00618   2.59337
   Y13       -1.47827  -0.00008  -0.00081   0.00000  -0.00081  -1.47908
   Z13        0.52267   0.00014  -0.00693   0.00000  -0.00693   0.51574
   X14        4.81221   0.00013  -0.00255   0.00000  -0.00255   4.80966
   Y14       -5.04823   0.00011   0.00538   0.00000   0.00538  -5.04285
   Z14        1.18461  -0.00005   0.00855   0.00000   0.00855   1.19316
   X15        1.13075  -0.00767  -0.00354   0.00000  -0.00354   1.12721
   Y15       -0.92549   0.01223   0.04422   0.00000   0.04422  -0.88127
   Z15        4.66918   0.00488   0.02217   0.00000   0.02217   4.69134
   X16        3.24213   0.00060   0.00170   0.00000   0.00170   3.24383
   Y16       -1.35602  -0.00108  -0.01013   0.00000  -0.01013  -1.36614
   Z16       -3.87557   0.00061  -0.00404   0.00000  -0.00404  -3.87961
   X17        4.15783  -0.00032  -0.00512   0.00000  -0.00512   4.15270
   Y17       -2.76824   0.00009  -0.01481   0.00000  -0.01481  -2.78305
   Z17       -4.52567   0.00017  -0.00217   0.00000  -0.00217  -4.52783
   X18        1.84136  -0.00055   0.00666   0.00000   0.00666   1.84803
   Y18       -1.12195   0.00043   0.00200   0.00000   0.00200  -1.11995
   Z18       -4.98405  -0.00076  -0.01304   0.00000  -0.01304  -4.99709
   X19        0.13443   0.00382   0.01728   0.00000   0.01728   0.15171
   Y19       -2.04428   0.00141   0.02218   0.00000   0.02218  -2.02209
   Z19        5.68814  -0.00352   0.00576   0.00000   0.00576   5.69390
   X20        0.57839   0.00438  -0.02581   0.00000  -0.02581   0.55259
   Y20        0.75995  -0.01308   0.02623   0.00000   0.02623   0.78618
   Z20        5.11256  -0.00109  -0.01708   0.00000  -0.01708   5.09548
   X21       -4.87048   0.00227   0.01397   0.00000   0.01397  -4.85651
   Y21       -0.17802  -0.00042  -0.01328   0.00000  -0.01328  -0.19130
   Z21        0.82957  -0.00194   0.02970   0.00000   0.02970   0.85927
   X22       -2.94734  -0.00022  -0.00294   0.00000  -0.00294  -2.95028
   Y22       -4.16530   0.00071  -0.00293   0.00000  -0.00293  -4.16823
   Z22       -0.40847  -0.00145  -0.02110   0.00000  -0.02110  -0.42957
   X23       -0.94459   0.00010   0.00429   0.00000   0.00429  -0.94030
   Y23       -3.12745   0.00083  -0.01113   0.00000  -0.01113  -3.13858
   Z23       -0.16144   0.00039  -0.02112   0.00000  -0.02112  -0.18256
   X24       -3.08431  -0.00559  -0.01928   0.00000  -0.01928  -3.10359
   Y24       -6.35752  -0.00151   0.00215   0.00000   0.00215  -6.35537
   Z24       -1.50355   0.00007  -0.02697   0.00000  -0.02697  -1.53051
   X25       -4.77978   0.00397  -0.01955   0.00000  -0.01955  -4.79933
   Y25       -6.98190   0.00121   0.00287   0.00000   0.00287  -6.97903
   Z25       -1.70069   0.00124   0.00591   0.00000   0.00591  -1.69478
   X26       -5.82752  -0.00077   0.01022   0.00000   0.01022  -5.81730
   Y26        0.59262   0.00038  -0.02746   0.00000  -0.02746   0.56517
   Z26        2.29641   0.00084   0.03558   0.00000   0.03558   2.33199
   X27       -5.43799   0.00038   0.02785   0.00000   0.02785  -5.41014
   Y27        0.73603  -0.00060   0.00879   0.00000   0.00879   0.74482
   Z27       -0.76219   0.00083   0.03872   0.00000   0.03872  -0.72347
   X28       -2.99259  -0.00193   0.01137   0.00000   0.01137  -2.98122
   Y28        0.22027  -0.00049  -0.02892   0.00000  -0.02892   0.19135
   Z28        1.05794  -0.00061   0.04392   0.00000   0.04392   1.10186
   X29        1.88971   0.00099  -0.00248   0.00000  -0.00248   1.88722
   Y29        3.71965   0.00069  -0.00525   0.00000  -0.00525   3.71439
   Z29       -0.16417  -0.00017  -0.01840   0.00000  -0.01840  -0.18257
   X30        5.52362   0.00141  -0.00318   0.00000  -0.00318   5.52044
   Y30        1.07593  -0.00055  -0.00019   0.00000  -0.00019   1.07574
   Z30        0.62163  -0.00029   0.00478   0.00000   0.00478   0.62641
   X31        0.64916   0.00019  -0.00097   0.00000  -0.00097   0.64819
   Y31        1.78365  -0.00024  -0.00624   0.00000  -0.00624   1.77741
   Z31       -0.07866   0.00006  -0.02379   0.00000  -0.02379  -0.10244
   X32        0.75344   0.00112  -0.00409   0.00000  -0.00409   0.74936
   Y32        5.81236  -0.00028  -0.00689   0.00000  -0.00689   5.80547
   Z32       -0.74022   0.00048  -0.02296   0.00000  -0.02296  -0.76318
   X33        1.85429  -0.00024  -0.01012   0.00000  -0.01012   1.84417
   Y33        7.24903  -0.00017  -0.00345   0.00000  -0.00345   7.24558
   Z33       -0.76665  -0.00006  -0.01445   0.00000  -0.01445  -0.78109
   X34        6.67529  -0.00058  -0.01976   0.00000  -0.01976   6.65552
   Y34        0.80349   0.00001   0.00203   0.00000   0.00203   0.80553
   Z34        2.11568  -0.00091   0.01520   0.00000   0.01520   2.13088
   X35        6.54260  -0.00087   0.01331   0.00000   0.01331   6.55592
   Y35        0.65461   0.00054   0.00224   0.00000   0.00224   0.65685
   Z35       -0.93995   0.00150   0.01868   0.00000   0.01868  -0.92128
         Item               Value     Threshold  Converged?
 Maximum Force            0.013075     0.000450     NO 
 RMS     Force            0.002296     0.000300     NO 
 Maximum Displacement     0.046308     0.001800     NO 
 RMS     Displacement     0.015898     0.001200     NO 
 Predicted change in Energy=-2.244997D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 02:55:20 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.118216   -1.838220   -0.402609
      2          6           0       -2.823636   -1.570151    0.342641
      3          1           0       -4.925283   -1.290797    0.070651
      4          1           0       -4.380086   -2.889800   -0.341427
      5          1           0       -4.057242   -1.543897   -1.445853
      6          1           0       -2.891211   -1.947190    1.358916
      7          6           0        3.353926    2.841492   -0.610405
      8          6           0        2.471581    1.967645    0.273777
      9          1           0        3.336886    2.506054   -1.644271
     10          1           0        4.373339    2.791495   -0.242744
     11          1           0        3.060940    3.885612   -0.574535
     12          1           0        2.482628    2.361958    1.289968
     13         29           0        1.372351   -0.782693    0.272919
     14         17           0        2.545164   -2.668563    0.631391
     15          8           0        0.596494   -0.466347    2.482553
     16          8           0        1.716560   -0.722931   -2.053002
     17          1           0        2.197517   -1.472729   -2.396025
     18          1           0        0.977933   -0.592652   -2.644345
     19          1           0        0.080279   -1.070045    3.013085
     20          1           0        0.292415    0.416026    2.696414
     21          7           0       -2.569956   -0.101233    0.454706
     22          6           0       -1.561221   -2.205734   -0.227316
     23          8           0       -0.497586   -1.660865   -0.096607
     24          8           0       -1.642350   -3.363116   -0.809912
     25          1           0       -2.539695   -3.693144   -0.896840
     26          1           0       -3.078383    0.299074    1.234038
     27          1           0       -2.862923    0.394139   -0.382843
     28          1           0       -1.577593    0.101259    0.583080
     29          6           0        0.998676    1.965572   -0.096610
     30          7           0        2.921291    0.569258    0.331482
     31          8           0        0.343009    0.940565   -0.054210
     32          8           0        0.396543    3.072120   -0.403855
     33          1           0        0.975894    3.834194   -0.413336
     34          1           0        3.521951    0.426266    1.127613
     35          1           0        3.469242    0.347589   -0.487518
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517628   0.000000
     3  H    1.083976   2.137507   0.000000
     4  H    1.085421   2.152198   1.738924   0.000000
     5  H    1.085680   2.172829   1.765599   1.770717   0.000000
     6  H    2.149508   1.086066   2.495581   2.448760   3.064148
     7  C    8.819058   7.650697   9.278198   9.629901   8.651880
     8  C    7.639864   6.368679   8.085314   8.421317   7.610098
     9  H    8.717396   7.649530   9.253133   9.506014   8.432948
    10  H    9.672968   8.435821  10.160103  10.435961   9.556034
    11  H    9.183250   8.076806   9.538933  10.066251   8.994847
    12  H    8.004839   6.671983   8.349042   8.794274   8.093845
    13  Cu   5.631767   4.269808   6.321335   6.156935   5.745789
    14  Cl   6.794061   5.487613   7.617102   6.996742   7.012245
    15  O    5.695146   4.182690   6.081694   6.214043   6.184719
    16  O    6.165410   5.202910   6.996174   6.692824   5.863395
    17  H    6.632930   5.720293   7.540017   7.035220   6.326918
    18  H    5.705046   4.932496   6.535026   6.268069   5.262532
    19  H    5.466664   3.976694   5.810533   5.870188   6.101290
    20  H    5.842879   4.381201   6.085413   6.479909   6.318164
    21  N    2.479762   1.494869   2.666482   3.418552   2.811658
    22  C    2.589211   1.523977   3.498972   2.902923   2.855342
    23  O    3.637864   2.368898   4.446282   4.079709   3.808582
    24  O    2.936174   2.436912   3.980897   2.817570   3.089609
    25  H    2.485304   2.474679   3.521128   2.083479   2.687681
    26  H    2.885808   2.086501   2.700407   3.787536   3.396546
    27  H    2.561167   2.094352   2.701480   3.617700   2.512444
    28  H    3.344835   2.098582   3.661616   4.201798   3.601634
    29  C    6.383185   5.225357   6.762041   7.250217   6.300725
    30  N    7.475928   6.130366   8.068244   8.107280   7.504950
    31  O    5.267404   4.060643   5.722714   6.087840   5.241319
    32  O    6.670419   5.698903   6.897973   7.639670   6.498429
    33  H    7.624063   6.649427   7.830943   8.596730   7.437904
    34  H    8.114285   6.698383   8.684540   8.694628   8.243084
    35  H    7.896486   6.630777   8.571109   8.491995   7.819469
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.112425   0.000000
     8  C    6.727778   1.524441   0.000000
     9  H    8.224336   1.087054   2.171991   0.000000
    10  H    8.820098   1.084839   2.135932   1.766349   0.000000
    11  H    8.554993   1.085041   2.178434   1.767387   1.740565
    12  H    6.888516   2.144885   1.090068   3.059457   2.471537
    13  Cu   4.551198   4.223934   2.961869   4.283792   4.695386
    14  Cl   5.532074   5.705862   4.650563   5.708076   5.823965
    15  O    3.952157   5.302039   3.784040   5.777161   5.683778
    16  O    5.862725   4.179374   3.636367   3.635776   4.763056
    17  H    6.341912   4.810220   4.363385   4.206425   5.249231
    18  H    5.729847   4.644954   4.159513   4.020795   5.361802
    19  H    3.512180   6.256722   4.738111   6.714532   6.628897
    20  H    4.184396   5.117693   3.609079   5.698996   5.561963
    21  N    2.080471   6.699737   5.452530   6.789288   7.554049
    22  C    2.086109   7.055489   5.825091   6.942634   7.758320
    23  O    2.816020   5.947214   4.703108   5.870405   6.600816
    24  O    2.875468   7.968673   6.820252   7.741842   8.624931
    25  H    2.874084   8.804447   7.650345   8.574551   9.500970
    26  H    2.257505   7.158245   5.874380   7.369607   7.995074
    27  H    2.918278   6.685098   5.600357   6.670009   7.624331
    28  H    2.554145   5.766556   4.469326   5.907304   6.582776
    29  C    5.706092   2.564844   1.518763   2.855626   3.477334
    30  N    6.416643   2.497473   1.470053   2.797767   2.715974
    31  O    4.560288   3.603956   2.386062   3.733946   4.439037
    32  O    6.253812   2.973545   2.446392   3.241093   3.989939
    33  H    7.177728   2.584440   2.488615   2.975473   3.557942
    34  H    6.842181   2.980311   2.051381   3.470318   2.863049
    35  H    7.009329   2.499590   2.049264   2.452461   2.617247
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.476356   0.000000
    13  Cu   5.036128   3.486536   0.000000
    14  Cl   6.684123   5.073833   2.249555   0.000000
    15  O    5.861640   3.602648   2.363157   3.474747   0.000000
    16  O    5.023136   4.612901   2.352012   3.417314   4.678850
    17  H    5.724957   5.326599   2.877552   3.273550   5.232265
    18  H    5.355173   5.145158   2.949934   4.182831   5.142619
    19  H    6.805431   4.529797   3.043112   3.781981   0.955193
    20  H    5.513788   3.249888   2.911446   4.342106   0.957488
    21  N    6.975763   5.682744   4.004900   5.725981   3.777814
    22  C    7.654373   6.286388   3.298655   4.220662   3.876157
    23  O    6.607188   5.194937   2.098666   3.286908   3.045644
    24  O    8.644096   7.362162   4.113336   4.482749   4.923822
    25  H    9.429133   8.165178   5.014297   5.407500   5.627451
    26  H    7.336586   5.931566   4.680065   6.387045   3.955930
    27  H    6.878901   5.936794   4.444379   6.297319   4.573674
    28  H    6.097327   4.700622   3.095116   4.967029   2.942249
    29  C    2.857954   2.069259   2.798062   4.939314   3.567641
    30  N    3.440722   2.079638   2.056798   3.273363   3.332306
    31  O    4.041187   2.899163   2.033759   4.283146   2.911842
    32  O    2.791042   2.779410   4.033586   6.216410   4.570786
    33  H    2.091900   2.709053   4.684418   6.770518   5.198535
    34  H    3.882900   2.203057   2.610146   3.283034   3.345283
    35  H    3.562567   2.861913   2.500551   3.347096   4.211471
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954557   0.000000
    18  H    0.955107   1.524330   0.000000
    19  H    5.335086   5.822655   5.748061   0.000000
    20  H    5.087471   5.755844   5.478236   1.534174   0.000000
    21  N    5.004931   5.721579   4.736363   3.808891   3.672327
    22  C    4.034313   4.400989   3.858934   3.805852   4.342556
    23  O    3.099943   3.547717   3.131965   3.217635   3.569110
    24  O    4.449509   4.564416   4.231608   4.779219   5.506320
    25  H    5.317385   5.442332   5.004052   5.388175   6.149602
    26  H    5.902594   6.644679   5.682494   3.875131   3.676208
    27  H    5.000894   5.757269   4.565120   4.726373   4.408907
    28  H    4.298798   5.060035   4.174746   3.166294   2.839399
    29  C    3.401600   4.306558   3.610526   4.441692   3.271220
    30  N    2.967642   3.483225   3.739281   4.236703   3.539402
    31  O    2.940924   3.840219   3.076147   3.676939   2.800649
    32  O    4.343334   5.279006   4.334555   5.378944   4.083790
    33  H    4.899437   5.795416   4.957254   6.049301   4.671354
    34  H    3.833589   4.216198   4.662391   4.199888   3.590424
    35  H    2.582373   2.928010   3.426745   5.074345   4.498259
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.431384   0.000000
    23  O    2.651626   1.202201   0.000000
    24  O    3.619337   1.298281   2.171854   0.000000
    25  H    3.837893   1.902121   2.990108   0.960054   0.000000
    26  H    1.012967   3.272827   3.503212   4.433008   4.557262
    27  H    1.016224   2.911693   3.146394   3.973557   4.132137
    28  H    1.020915   2.445246   2.175654   3.734504   4.184890
    29  C    4.160621   4.895912   3.922990   5.989887   6.721720
    30  N    5.533402   5.301486   4.104318   6.131327   7.035569
    31  O    3.135236   3.681746   2.734197   4.799417   5.521890
    32  O    4.428026   5.632029   4.826491   6.762709   7.391437
    33  H    5.367880   6.553799   5.697994   7.669012   8.321897
    34  H    6.151617   5.882338   4.691642   6.692042   7.603388
    35  H    6.128715   5.647364   4.463454   6.324686   7.252751
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633942   0.000000
    28  H    1.647801   1.634276   0.000000
    29  C    4.601114   4.178908   3.251893   0.000000
    30  N    6.073195   5.830785   4.530153   2.414416   0.000000
    31  O    3.711741   3.268727   2.190727   1.217513   2.633281
    32  O    4.737889   4.218547   3.700982   1.296693   3.630344
    33  H    5.625663   5.154747   4.631192   1.895410   3.872871
    34  H    6.602418   6.561183   5.138823   3.199235   1.007504
    35  H    6.770340   6.333201   5.165017   2.978989   1.010024
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160705   0.000000
    33  H    2.983723   0.957337   0.000000
    34  H    3.430290   4.371970   4.524478   0.000000
    35  H    3.211341   4.107499   4.287038   1.617905   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.18D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.600983   -1.479647   -0.349144
      2          6           0        3.377923   -0.915787    0.350415
      3          1           0        4.958385   -2.346473    0.194804
      4          1           0        5.409254   -0.755222   -0.342312
      5          1           0        4.388003   -1.769747   -1.373440
      6          1           0        3.643008   -0.563342    1.342913
      7          6           0       -4.208442   -1.159886   -0.609088
      8          6           0       -2.989891   -0.865540    0.258330
      9          1           0       -4.002427   -0.974067   -1.660143
     10          1           0       -5.023893   -0.517908   -0.293207
     11          1           0       -4.554237   -2.181867   -0.493788
     12          1           0       -3.224047   -1.104623    1.295759
     13         29           0       -0.533009    0.784071    0.135119
     14         17           0       -0.441634    3.024249    0.318836
     15          8           0       -0.076487    0.261278    2.394054
     16          8           0       -0.844189    0.745633   -2.195900
     17          1           0       -0.818528    1.606465   -2.607590
     18          1           0       -0.305326    0.177505   -2.742788
     19          1           0        0.688436    0.510711    2.908903
     20          1           0       -0.322584   -0.619688    2.677107
     21          7           0        2.340947   -1.975136    0.543016
     22          6           0        2.694117    0.271589   -0.316709
     23          8           0        1.507921    0.429605   -0.201570
     24          8           0        3.414499    1.134146   -0.966770
     25          1           0        4.342179    0.895821   -1.032452
     26          1           0        2.533448   -2.529183    1.368895
     27          1           0        2.306682   -2.613372   -0.247042
     28          1           0        1.406417   -1.575155    0.637541
     29          6           0       -1.770324   -1.719263   -0.042427
     30          7           0       -2.574453    0.543643    0.206658
     31          8           0       -0.651500   -1.239153   -0.034297
     32          8           0       -1.894744   -2.993034   -0.250841
     33          1           0       -2.802566   -3.296710   -0.239192
     34          1           0       -2.992746    1.060891    0.963328
     35          1           0       -2.900071    0.969550   -0.649336
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4991515      0.2814227      0.2185337
 Leave Link  202 at Wed Mar 10 02:55:20 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.2671682946 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2676
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.96D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.50%
 GePol: Cavity surface area                          =    354.705 Ang**2
 GePol: Cavity volume                                =    367.702 Ang**3
 Leave Link  301 at Wed Mar 10 02:55:20 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  1.00D-05  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   539   539   539   539   539 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 02:55:24 2021, MaxMem=   805306368 cpu:         5.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 02:55:24 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000240   -0.000114   -0.000039 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000821    0.000387    0.000130 Ang=  -0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.26D-01
 Max alpha theta=  0.461 degrees.
 Max  beta theta=  0.461 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Mar 10 02:55:29 2021, MaxMem=   805306368 cpu:         9.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21482928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2651.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   1495   1344.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2651.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.32D-12 for   2231   2187.
 E= -2901.18934874056    
 DIIS: error= 3.10D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18934874056     IErMin= 1 ErrMin= 3.10D-06
 ErrMax= 3.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 7.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   125.884 Goal=   None    Shift=    0.000
 Gap=   324.208 Goal=   None    Shift=    0.000
 RMSDP=3.72D-06 MaxDP=6.77D-04              OVMax= 2.93D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.44D-06    CP:  1.00D+00
 E= -2901.18934875873     Delta-E=       -0.000000018169 Rises=F Damp=F
 DIIS: error= 8.42D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18934875873     IErMin= 2 ErrMin= 8.42D-07
 ErrMax= 8.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 7.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.474D-01 0.953D+00
 Coeff:      0.474D-01 0.953D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=2.01D-05 DE=-1.82D-08 OVMax= 6.19D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  1.00D+00  1.05D+00
 E= -2901.18934875907     Delta-E=       -0.000000000337 Rises=F Damp=F
 DIIS: error= 6.89D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18934875907     IErMin= 3 ErrMin= 6.89D-07
 ErrMax= 6.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 3.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-01 0.391D+00 0.623D+00
 Coeff:     -0.135D-01 0.391D+00 0.623D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.52D-08 MaxDP=1.89D-05 DE=-3.37D-10 OVMax= 2.94D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.42D-08    CP:  1.00D+00  1.06D+00  8.35D-01
 E= -2901.18934875938     Delta-E=       -0.000000000314 Rises=F Damp=F
 DIIS: error= 3.49D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18934875938     IErMin= 4 ErrMin= 3.49D-07
 ErrMax= 3.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 1.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-01 0.105D+00 0.318D+00 0.589D+00
 Coeff:     -0.111D-01 0.105D+00 0.318D+00 0.589D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.55D-06 DE=-3.14D-10 OVMax= 1.06D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.06D+00  8.65D-01  1.00D+00
 E= -2901.18934875949     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18934875949     IErMin= 5 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 2.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-02 0.103D-01 0.971D-01 0.294D+00 0.603D+00
 Coeff:     -0.427D-02 0.103D-01 0.971D-01 0.294D+00 0.603D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.25D-09 MaxDP=7.35D-07 DE=-1.06D-10 OVMax= 9.04D-07

 Error on total polarization charges =  0.01214
 SCF Done:  E(UBHandHLYP) =  -2901.18934876     A.U. after    5 cycles
            NFock=  5  Conv=0.63D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896844750051D+03 PE=-1.078809833605D+04 EE= 3.022797068947D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 03:08:10 2021, MaxMem=   805306368 cpu:      1519.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 Leave Link  701 at Wed Mar 10 03:08:29 2021, MaxMem=   805306368 cpu:        35.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 03:08:29 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 03:13:17 2021, MaxMem=   805306368 cpu:       574.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.85304597D+00-7.52004852D+00 7.49445689D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000263747   -0.000292089    0.000032417
      2        6           0.000127405   -0.000151746   -0.000516370
      3        1           0.000348214   -0.000625863   -0.000351858
      4        1           0.000238974    0.000960167   -0.000057682
      5        1           0.000360393   -0.000176806    0.000961372
      6        1          -0.000289679    0.000071214   -0.000341563
      7        6           0.000008192   -0.000399224   -0.000203116
      8        6          -0.000065856    0.001016479    0.000579734
      9        1          -0.000441096    0.000373242    0.001796140
     10        1          -0.001144766   -0.000353264   -0.000412536
     11        1          -0.000103116   -0.000376861   -0.000113578
     12        1           0.000218144   -0.000257539   -0.001396435
     13       29          -0.000067250    0.000011699   -0.000007595
     14       17           0.000001006    0.000122696    0.000075766
     15        8          -0.001479867    0.004420988   -0.001833207
     16        8          -0.000903495   -0.000615964   -0.000486417
     17        1          -0.000173453   -0.000086537    0.000067363
     18        1           0.000902420    0.000153498    0.000452298
     19        1           0.001325736    0.000683269   -0.000870790
     20        1           0.000601228   -0.004777473    0.002419653
     21        7           0.001044055   -0.000465308   -0.001378917
     22        6           0.001472422    0.001288128   -0.000350893
     23        8          -0.001771157   -0.000177549   -0.000080295
     24        8          -0.003380813   -0.000919696    0.000333682
     25        1           0.002451531    0.000624349    0.000535573
     26        1          -0.000590453    0.000411089    0.000576731
     27        1           0.000218748   -0.000400661    0.000458199
     28        1          -0.000520587    0.000088581   -0.000490901
     29        6           0.000741192    0.001068222   -0.000249395
     30        7          -0.000109458   -0.000140942    0.000014154
     31        8           0.000010418   -0.000449348    0.000191701
     32        8           0.000853275   -0.000864423    0.000509994
     33        1           0.000207286    0.000201074   -0.000083443
     34        1          -0.000013059   -0.000044291   -0.000080043
     35        1          -0.000340279    0.000080890    0.000300258
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004777473 RMS     0.001010745
 Leave Link  716 at Wed Mar 10 03:13:17 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  44 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37   39   38   41
                                                         40   42   44
 ITU=  0  0  0  0  0  0  0 -1  0  0  0  1  0 -1  0  0  1  0  0  0
 ITU= -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1  0
 ITU=  0  1  0  0
     Eigenvalues ---   -0.00865  -0.00067   0.00080   0.00107   0.00155
     Eigenvalues ---    0.00196   0.00242   0.00271   0.00281   0.00363
     Eigenvalues ---    0.00404   0.00426   0.00432   0.00513   0.00528
     Eigenvalues ---    0.00606   0.00724   0.00811   0.00986   0.01172
     Eigenvalues ---    0.01286   0.01499   0.01552   0.01711   0.01801
     Eigenvalues ---    0.01925   0.02286   0.02819   0.02898   0.03134
     Eigenvalues ---    0.03857   0.04104   0.04272   0.04778   0.05039
     Eigenvalues ---    0.05312   0.05527   0.05610   0.05963   0.06656
     Eigenvalues ---    0.07041   0.07200   0.07404   0.08028   0.08558
     Eigenvalues ---    0.08676   0.08832   0.09686   0.10033   0.11249
     Eigenvalues ---    0.11449   0.12098   0.12711   0.13400   0.14762
     Eigenvalues ---    0.15501   0.16279   0.17009   0.17265   0.17769
     Eigenvalues ---    0.18423   0.20567   0.22001   0.22688   0.24743
     Eigenvalues ---    0.26334   0.28592   0.28754   0.31448   0.31974
     Eigenvalues ---    0.32554   0.34232   0.48689   0.52582   0.53677
     Eigenvalues ---    0.54647   0.72193   0.73512   0.80027   0.81668
     Eigenvalues ---    0.83671   0.86962   0.88374   0.90713   0.93658
     Eigenvalues ---    0.94581   0.96774   0.99748   0.99904   1.11683
     Eigenvalues ---    1.14532   1.16217   1.20466   1.24869   1.31460
     Eigenvalues ---    1.32957   1.62974   1.91461   1.99230
 Eigenvalue     1 is  -8.65D-03 should be greater than     0.000000 Eigenvector:
                          Z28       Z27       Z26       Z21       Z25
   1                    0.33899   0.31127   0.29084   0.26026  -0.23347
                          Z31       Y17       X20       Y5        X27
   1                   -0.21976  -0.18371  -0.16133   0.16122   0.15965
 Eigenvalue     2 is  -6.67D-04 should be greater than     0.000000 Eigenvector:
                          X20       Y5        Y19       Z33       Z3
   1                    0.32866   0.32295   0.23573  -0.22711   0.22490
                          Z4        Z25       Y17       Y10       X15
   1                   -0.21080  -0.19824   0.17582   0.15526   0.15221
 RFO step:  Lambda=-8.70049130D-03 EMin=-8.64561629D-03
 I=     1 Eig=   -8.65D-03 Dot1= -3.61D-04
 I=     1 Stepn= -5.30D-01 RXN=   5.30D-01 EDone=F
 I=     2 Eig=   -6.67D-04 Dot1= -1.45D-04
 I=     2 Stepn= -2.65D-01 RXN=   5.93D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  5.05D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.93D-01 in eigenvector direction(s).  Step.Grad= -5.51D-05.
 Quartic linear search produced a step of -0.01274.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.358
 TrRot=  0.000533  0.001398  0.003552 -1.641865  0.000574  1.641753
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.78230   0.00026   0.00002  -0.00479  -0.00460  -7.78690
    Y1       -3.47373  -0.00029   0.00005  -0.02213  -0.01937  -3.49310
    Z1       -0.76082   0.00003  -0.00002   0.00350   0.00472  -0.75610
    X2       -5.33590   0.00013   0.00002  -0.00520  -0.00501  -5.34091
    Y2       -2.96716  -0.00015  -0.00003   0.00886   0.01047  -2.95669
    Z2        0.64750  -0.00052  -0.00001  -0.00824  -0.00662   0.64088
    X3       -9.30744   0.00035   0.00001  -0.00558  -0.00532  -9.31275
    Y3       -2.43925  -0.00063  -0.00003  -0.00373  -0.00137  -2.44063
    Z3        0.13351  -0.00035   0.00006  -0.01932  -0.01749   0.11602
    X4       -8.27716   0.00024   0.00004  -0.00542  -0.00544  -8.28260
    Y4       -5.46093   0.00096   0.00004  -0.01995  -0.01723  -5.47816
    Z4       -0.64520  -0.00006  -0.00015   0.04274   0.04267  -0.60253
    X5       -7.66708   0.00036   0.00001  -0.00260  -0.00228  -7.66935
    Y5       -2.91754  -0.00018   0.00017  -0.06123  -0.05722  -2.97476
    Z5       -2.73227   0.00096   0.00002  -0.00727  -0.00572  -2.73798
    X6       -5.46360  -0.00029   0.00004   0.00344   0.00350  -5.46010
    Y6       -3.67966   0.00007  -0.00011   0.03441   0.03484  -3.64482
    Z6        2.56798  -0.00034  -0.00005   0.00182   0.00301   2.57099
    X7        6.33800   0.00001   0.00000  -0.00081   0.00038   6.33838
    Y7        5.36964  -0.00040  -0.00001   0.00059   0.00193   5.37157
    Z7       -1.15350  -0.00020   0.00001  -0.01063  -0.00374  -1.15724
    X8        4.67061  -0.00007  -0.00003   0.01231   0.01322   4.68383
    Y8        3.71831   0.00102  -0.00001   0.00015   0.00072   3.71903
    Z8        0.51736   0.00058  -0.00002   0.00124   0.00709   0.52445
    X9        6.30580  -0.00044   0.00002  -0.01884  -0.01762   6.28818
    Y9        4.73576   0.00037   0.00000   0.00039   0.00287   4.73863
    Z9       -3.10722   0.00180   0.00000  -0.01125  -0.00472  -3.11195
   X10        8.26441  -0.00114   0.00000   0.00636   0.00751   8.27192
   Y10        5.27516  -0.00035  -0.00003  -0.00152  -0.00081   5.27436
   Z10       -0.45872  -0.00041   0.00003  -0.02745  -0.02051  -0.47923
   X11        5.78434  -0.00010   0.00001   0.00124   0.00265   5.78699
   Y11        7.34274  -0.00038   0.00000   0.00063   0.00200   7.34474
   Z11       -1.08571  -0.00011   0.00002  -0.00456   0.00345  -1.08226
   X12        4.69149   0.00022  -0.00007   0.02906   0.02992   4.72141
   Y12        4.46345  -0.00026   0.00000  -0.00547  -0.00600   4.45745
   Z12        2.43769  -0.00140  -0.00003   0.00315   0.00942   2.44710
   X13        2.59337  -0.00007  -0.00002   0.00267   0.00299   2.59636
   Y13       -1.47908   0.00001   0.00000   0.00036   0.00116  -1.47792
   Z13        0.51574  -0.00001  -0.00003   0.01286   0.01565   0.53139
   X14        4.80966   0.00000  -0.00001   0.01106   0.01097   4.82063
   Y14       -5.04285   0.00012   0.00002   0.00142   0.00161  -5.04124
   Z14        1.19316   0.00008   0.00003  -0.00677  -0.00588   1.18728
   X15        1.12721  -0.00148  -0.00001   0.00301   0.00324   1.13045
   Y15       -0.88127   0.00442   0.00016  -0.01651  -0.01777  -0.89904
   Z15        4.69134  -0.00183   0.00008   0.00730   0.01046   4.70181
   X16        3.24383  -0.00090   0.00001  -0.00952  -0.00898   3.23485
   Y16       -1.36614  -0.00062  -0.00004   0.00381   0.00702  -1.35913
   Z16       -3.87961  -0.00049  -0.00002   0.01636   0.01925  -3.86036
   X17        4.15270  -0.00017  -0.00002   0.00498   0.00536   4.15807
   Y17       -2.78305  -0.00009  -0.00006   0.01818   0.02164  -2.76141
   Z17       -4.52783   0.00007  -0.00001   0.00295   0.00508  -4.52275
   X18        1.84803   0.00090   0.00002  -0.00817  -0.00753   1.84050
   Y18       -1.11995   0.00015   0.00001   0.00290   0.00696  -1.11299
   Z18       -4.99709   0.00045  -0.00005   0.00164   0.00458  -4.99251
   X19        0.15171   0.00133   0.00006   0.01760   0.01773   0.16944
   Y19       -2.02209   0.00068   0.00008  -0.04337  -0.04517  -2.06726
   Z19        5.69390  -0.00087   0.00002   0.00435   0.00675   5.70065
   X20        0.55259   0.00060  -0.00010  -0.00057  -0.00026   0.55233
   Y20        0.78618  -0.00478   0.00010  -0.04031  -0.04178   0.74439
   Z20        5.09548   0.00242  -0.00006  -0.01310  -0.00916   5.08632
   X21       -4.85651   0.00104   0.00005  -0.01977  -0.01923  -4.87575
   Y21       -0.19130  -0.00047  -0.00005   0.01592   0.01736  -0.17395
   Z21        0.85927  -0.00138   0.00011  -0.05019  -0.04683   0.81244
   X22       -2.95028   0.00147  -0.00001  -0.00478  -0.00471  -2.95499
   Y22       -4.16823   0.00129  -0.00001   0.00558   0.00755  -4.16069
   Z22       -0.42957  -0.00035  -0.00008   0.00059   0.00156  -0.42801
   X23       -0.94030  -0.00177   0.00002  -0.00662  -0.00642  -0.94672
   Y23       -3.13858  -0.00018  -0.00004   0.01159   0.01316  -3.12542
   Z23       -0.18256  -0.00008  -0.00008  -0.00079   0.00086  -0.18171
   X24       -3.10359  -0.00338  -0.00007  -0.00554  -0.00573  -3.10933
   Y24       -6.35537  -0.00092   0.00001  -0.00028   0.00234  -6.35303
   Z24       -1.53051   0.00033  -0.00010   0.01388   0.01356  -1.51695
   X25       -4.79933   0.00245  -0.00007   0.00590   0.00564  -4.79369
   Y25       -6.97903   0.00062   0.00001  -0.01165  -0.00876  -6.98779
   Z25       -1.69478   0.00054   0.00002   0.06311   0.06248  -1.63230
   X26       -5.81730  -0.00059   0.00004  -0.01739  -0.01684  -5.83414
   Y26        0.56517   0.00041  -0.00010   0.03124   0.03189   0.59706
   Z26        2.33199   0.00058   0.00013  -0.05664  -0.05285   2.27914
   X27       -5.41014   0.00022   0.00010  -0.03626  -0.03551  -5.44565
   Y27        0.74482  -0.00040   0.00003  -0.01198  -0.00948   0.73533
   Z27       -0.72347   0.00046   0.00014  -0.06050  -0.05660  -0.78007
   X28       -2.98122  -0.00052   0.00004  -0.02076  -0.02020  -3.00142
   Y28        0.19135   0.00009  -0.00011   0.03263   0.03366   0.22501
   Z28        1.10186  -0.00049   0.00016  -0.06473  -0.06101   1.04086
   X29        1.88722   0.00074  -0.00001   0.00627   0.00722   1.89444
   Y29        3.71439   0.00107  -0.00002   0.00459   0.00584   3.72024
   Z29       -0.18257  -0.00025  -0.00007   0.02217   0.02786  -0.15471
   X30        5.52044  -0.00011  -0.00001   0.01143   0.01205   5.53249
   Y30        1.07574  -0.00014   0.00000   0.00032   0.00075   1.07649
   Z30        0.62641   0.00001   0.00002  -0.01343  -0.00901   0.61740
   X31        0.64819   0.00001   0.00000   0.00250   0.00323   0.65143
   Y31        1.77741  -0.00045  -0.00002   0.00605   0.00739   1.78480
   Z31       -0.10244   0.00019  -0.00009   0.03157   0.03608  -0.06636
   X32        0.74936   0.00085  -0.00002   0.00608   0.00728   0.75664
   Y32        5.80547  -0.00086  -0.00003   0.00596   0.00766   5.81313
   Z32       -0.76318   0.00051  -0.00009   0.03021   0.03704  -0.72614
   X33        1.84417   0.00021  -0.00004   0.00879   0.01013   1.85431
   Y33        7.24558   0.00020  -0.00001   0.00406   0.00567   7.25125
   Z33       -0.78109  -0.00008  -0.00005   0.02303   0.03076  -0.75033
   X34        6.65552  -0.00001  -0.00007   0.02712   0.02759   6.68311
   Y34        0.80553  -0.00004   0.00001  -0.00458  -0.00514   0.80039
   Z34        2.13088  -0.00008   0.00006  -0.02562  -0.02128   2.10960
   X35        6.55592  -0.00034   0.00005  -0.00564  -0.00494   6.55098
   Y35        0.65685   0.00008   0.00001   0.00443   0.00564   0.66249
   Z35       -0.92128   0.00030   0.00007  -0.02517  -0.02090  -0.94218
         Item               Value     Threshold  Converged?
 Maximum Force            0.004777     0.000450     NO 
 RMS     Force            0.001011     0.000300     NO 
 Maximum Displacement     0.062480     0.001800     NO 
 RMS     Displacement     0.020476     0.001200     NO 
 Predicted change in Energy=-3.405209D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 03:13:18 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.120651   -1.848471   -0.400112
      2          6           0       -2.826286   -1.564613    0.339139
      3          1           0       -4.928097   -1.291525    0.061396
      4          1           0       -4.382962   -2.898918   -0.318846
      5          1           0       -4.058446   -1.574178   -1.448879
      6          1           0       -2.889361   -1.928755    1.360511
      7          6           0        3.354127    2.842515   -0.612384
      8          6           0        2.478576    1.968024    0.277529
      9          1           0        3.327560    2.507574   -1.646771
     10          1           0        4.377312    2.791069   -0.253600
     11          1           0        3.062343    3.886670   -0.572707
     12          1           0        2.498461    2.358782    1.294952
     13         29           0        1.373935   -0.782081    0.281198
     14         17           0        2.550967   -2.667710    0.628281
     15          8           0        0.598208   -0.475750    2.488090
     16          8           0        1.711808   -0.719219   -2.042816
     17          1           0        2.200355   -1.461275   -2.393338
     18          1           0        0.973949   -0.588970   -2.641922
     19          1           0        0.089662   -1.093948    3.016655
     20          1           0        0.292280    0.393915    2.691566
     21          7           0       -2.580134   -0.092049    0.429925
     22          6           0       -1.563715   -2.201740   -0.226492
     23          8           0       -0.500981   -1.653903   -0.096154
     24          8           0       -1.645384   -3.361877   -0.802734
     25          1           0       -2.536712   -3.697781   -0.863778
     26          1           0       -3.087296    0.315948    1.206072
     27          1           0       -2.881711    0.389122   -0.412797
     28          1           0       -1.588281    0.119072    0.550797
     29          6           0        1.002495    1.968664   -0.081867
     30          7           0        2.927667    0.569653    0.326712
     31          8           0        0.344720    0.944474   -0.035118
     32          8           0        0.400397    3.076175   -0.384255
     33          1           0        0.981256    3.837195   -0.397058
     34          1           0        3.536550    0.423548    1.116350
     35          1           0        3.466628    0.350572   -0.498578
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517382   0.000000
     3  H    1.084043   2.137599   0.000000
     4  H    1.085748   2.153265   1.739388   0.000000
     5  H    1.085826   2.171478   1.765535   1.771220   0.000000
     6  H    2.149956   1.086176   2.500041   2.447917   3.063520
     7  C    8.827384   7.650208   9.281137   9.639126   8.669091
     8  C    7.653406   6.373765   8.095071   8.433474   7.632846
     9  H    8.718092   7.641752   9.246992   9.510294   8.441146
    10  H    9.683086   8.438905  10.166485  10.446176   9.573196
    11  H    9.193315   8.076132   9.542689  10.076766   9.016328
    12  H    8.024142   6.682779   8.366610   8.809184   8.123411
    13  Cu   5.638425   4.272887   6.326409   6.163027   5.755983
    14  Cl   6.799943   5.496842   7.625723   7.002134   7.013897
    15  O    5.700325   4.186976   6.090516   6.209886   6.196022
    16  O    6.163705   5.194487   6.988818   6.698461   5.863408
    17  H    6.639125   5.722257   7.541178   7.050560   6.330667
    18  H    5.706750   4.927513   6.529598   6.279254   5.264882
    19  H    5.474516   3.986648   5.826705   5.864115   6.113788
    20  H    5.836157   4.369806   6.083654   6.462447   6.320245
    21  N    2.479349   1.495754   2.662234   3.418970   2.812830
    22  C    2.587057   1.523140   3.497205   2.905639   2.848113
    23  O    3.637617   2.367382   4.444716   4.082821   3.806807
    24  O    2.929069   2.434863   3.976089   2.818299   3.071847
    25  H    2.478668   2.466022   3.516353   2.084172   2.677258
    26  H    2.886582   2.087153   2.698666   3.786751   3.400657
    27  H    2.557724   2.094173   2.690191   3.615769   2.512512
    28  H    3.344899   2.100536   3.658369   4.204138   3.601043
    29  C    6.396751   5.226936   6.769142   7.263102   6.327209
    30  N    7.486948   6.137037   8.077587   8.117452   7.520274
    31  O    5.279517   4.060895   5.728141   6.099437   5.265947
    32  O    6.685227   5.698394   6.904220   7.654184   6.529968
    33  H    7.639127   6.649729   7.838010   8.611397   7.469128
    34  H    8.129849   6.711372   8.700842   8.707309   8.261675
    35  H    7.900144   6.631023   8.572133   8.497502   7.825246
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.101757   0.000000
     8  C    6.721048   1.524227   0.000000
     9  H    8.208219   1.087587   2.171363   0.000000
    10  H    8.814001   1.085486   2.136515   1.767278   0.000000
    11  H    8.542791   1.084883   2.178276   1.768010   1.741067
    12  H    6.885920   2.145715   1.090063   3.059947   2.472846
    13  Cu   4.544828   4.225796   2.963668   4.284338   4.698264
    14  Cl   5.538898   5.704988   4.649548   5.706358   5.823359
    15  O    3.942816   5.312147   3.793995   5.783309   5.698297
    16  O    5.849476   4.174840   3.632245   3.630385   4.756924
    17  H    6.341540   4.798499   4.355574   4.192817   5.234505
    18  H    5.721857   4.643206   4.162369   4.014773   5.358323
    19  H    3.509172   6.270757   4.752409   6.723279   6.646191
    20  H    4.158046   5.127049   3.617359   5.701021   5.577439
    21  N    2.082091   6.701755   5.464217   6.780232   7.562118
    22  C    2.085770   7.055394   5.829330   6.936815   7.760456
    23  O    2.811010   5.945261   4.704865   5.863449   6.601538
    24  O    2.877663   7.970309   6.825090   7.739059   8.627465
    25  H    2.863787   8.805717   7.652258   8.573751   9.501643
    26  H    2.258699   7.154177   5.879667   7.354748   7.998577
    27  H    2.918429   6.704077   5.630467   6.675746   7.647752
    28  H    2.557741   5.761730   4.475782   5.890649   6.585964
    29  C    5.693581   2.564222   1.519204   2.853993   3.477820
    30  N    6.414718   2.495930   1.469538   2.794652   2.715311
    31  O    4.545603   3.604487   2.387205   3.733369   4.440658
    32  O    6.238272   2.971727   2.446382   3.238138   3.989262
    33  H    7.163582   2.581912   2.488139   2.972342   3.556425
    34  H    6.847282   2.978792   2.051423   3.467229   2.861607
    35  H    7.003580   2.497075   2.048106   2.447517   2.616368
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.478015   0.000000
    13  Cu   5.037570   3.486728   0.000000
    14  Cl   6.683096   5.070781   2.249771   0.000000
    15  O    5.871214   3.615122   2.359229   3.475176   0.000000
    16  O    5.019898   4.607993   2.349287   3.411094   4.672097
    17  H    5.714738   5.318381   2.880524   3.272399   5.231297
    18  H    5.354848   5.149015   2.956672   4.183584   5.145000
    19  H    6.821064   4.548397   3.037983   3.773470   0.959254
    20  H    5.525221   3.267792   2.891853   4.328090   0.944093
    21  N    6.976605   5.704995   4.016581   5.744700   3.805933
    22  C    7.654346   6.293999   3.301964   4.228282   3.875811
    23  O    6.604720   5.199372   2.101851   3.296513   3.045420
    24  O    8.646215   7.368695   4.116618   4.487654   4.918634
    25  H    9.431757   8.166703   5.010533   5.401090   5.607516
    26  H    7.330223   5.948256   4.686538   6.405159   3.981620
    27  H    6.898565   5.978480   4.468094   6.319973   4.612265
    28  H    6.089775   4.719272   3.107971   4.990545   2.981217
    29  C    2.857034   2.070202   2.799354   4.939437   3.569773
    30  N    3.439432   2.079107   2.059938   3.273128   3.345266
    31  O    4.041163   2.899647   2.034781   4.284332   2.906522
    32  O    2.788974   2.781413   4.034444   6.216300   4.572271
    33  H    2.089073   2.711184   4.685290   6.769720   5.203105
    34  H    3.882138   2.203328   2.613030   3.281076   3.365154
    35  H    3.559906   2.861294   2.504061   3.349369   4.222657
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.955087   0.000000
    18  H    0.959338   1.525379   0.000000
    19  H    5.326351   5.818760   5.749474   0.000000
    20  H    5.066409   5.739227   5.465970   1.536383   0.000000
    21  N    4.992850   5.718274   4.723841   3.850037   3.688082
    22  C    4.028145   4.405874   3.856820   3.805109   4.324027
    23  O    3.091854   3.551249   3.128966   3.217450   3.548832
    24  O    4.448841   4.575152   4.234681   4.768817   5.483671
    25  H    5.320892   5.457226   5.015101   5.360554   6.114381
    26  H    5.887125   6.638789   5.667419   3.919066   3.692467
    27  H    4.998580   5.759679   4.559800   4.773855   4.439743
    28  H    4.280204   5.051652   4.154491   3.219839   2.862681
    29  C    3.401935   4.306071   3.618866   4.451257   3.267440
    30  N    2.958744   3.471645   3.737942   4.249428   3.545234
    31  O    2.944088   3.846065   3.089144   3.678795   2.782206
    32  O    4.344610   5.278704   4.342731   5.390052   4.082509
    33  H    4.899299   5.791815   4.962903   6.063378   4.676587
    34  H    3.823078   4.201890   4.660121   4.218411   3.606587
    35  H    2.570703   2.911417   3.419080   5.084034   4.500598
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.432034   0.000000
    23  O    2.653116   1.202712   0.000000
    24  O    3.617317   1.297938   2.173957   0.000000
    25  H    3.831039   1.894992   2.985111   0.954476   0.000000
    26  H    1.012956   3.272964   3.502161   4.431795   4.549444
    27  H    1.016195   2.912798   3.153108   3.968696   4.126159
    28  H    1.021251   2.447642   2.178121   3.735279   4.179583
    29  C    4.164576   4.898839   3.922198   5.995463   6.726513
    30  N    5.548367   5.306522   4.108363   6.135583   7.034750
    31  O    3.137740   3.684754   2.733222   4.805664   5.526288
    32  O    4.425391   5.633738   4.823808   6.768224   7.398853
    33  H    5.367155   6.555510   5.695589   7.674011   8.328853
    34  H    6.176636   5.891355   4.699747   6.698116   7.602024
    35  H    6.133625   5.647360   4.463383   6.325145   7.250009
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633510   0.000000
    28  H    1.647783   1.635359   0.000000
    29  C    4.595285   4.206130   3.245516   0.000000
    30  N    6.084195   5.859040   4.543900   2.414633   0.000000
    31  O    3.703286   3.295590   2.181989   1.218121   2.634963
    32  O    4.723557   4.241851   3.684239   1.296357   3.629768
    33  H    5.614474   5.178028   4.617942   1.895048   3.871588
    34  H    6.625327   6.597996   5.164925   3.200709   1.007776
    35  H    6.772071   6.349036   5.167871   2.977217   1.009742
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160820   0.000000
    33  H    2.983959   0.957452   0.000000
    34  H    3.432932   4.373065   4.524701   0.000000
    35  H    3.211515   4.104114   4.282980   1.618088   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.77D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.612568   -1.465073   -0.344846
      2          6           0        3.379250   -0.916329    0.348158
      3          1           0        4.965780   -2.340015    0.188881
      4          1           0        5.419345   -0.738979   -0.317508
      5          1           0        4.411341   -1.739336   -1.376014
      6          1           0        3.631783   -0.570602    1.346395
      7          6           0       -4.205572   -1.167400   -0.617829
      8          6           0       -2.993649   -0.865853    0.256004
      9          1           0       -3.991171   -0.987664   -1.668816
     10          1           0       -5.024616   -0.523904   -0.312279
     11          1           0       -4.550918   -2.188907   -0.498535
     12          1           0       -3.233808   -1.096711    1.293918
     13         29           0       -0.534893    0.784655    0.139104
     14         17           0       -0.450782    3.026345    0.310047
     15          8           0       -0.074329    0.272028    2.395441
     16          8           0       -0.840145    0.738401   -2.189808
     17          1           0       -0.826006    1.596300   -2.609332
     18          1           0       -0.300425    0.170635   -2.743588
     19          1           0        0.691488    0.539057    2.907680
     20          1           0       -0.310628   -0.600525    2.667700
     21          7           0        2.348000   -1.986083    0.519706
     22          6           0        2.694991    0.271286   -0.316158
     23          8           0        1.507513    0.424536   -0.202461
     24          8           0        3.416657    1.137054   -0.959809
     25          1           0        4.342991    0.910399   -0.999260
     26          1           0        2.535169   -2.545228    1.343358
     27          1           0        2.330658   -2.618353   -0.275648
     28          1           0        1.408356   -1.595503    0.606132
     29          6           0       -1.771387   -1.720994   -0.031725
     30          7           0       -2.579821    0.542913    0.195455
     31          8           0       -0.652056   -1.240646   -0.018253
     32          8           0       -1.894196   -2.995473   -0.234611
     33          1           0       -2.802196   -3.299109   -0.227157
     34          1           0       -3.004718    1.066612    0.944331
     35          1           0       -2.899220    0.960142   -0.666800
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4992192      0.2811206      0.2181118
 Leave Link  202 at Wed Mar 10 03:13:18 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.7184515914 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2679
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.62D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.57%
 GePol: Cavity surface area                          =    354.701 Ang**2
 GePol: Cavity volume                                =    367.559 Ang**3
 Leave Link  301 at Wed Mar 10 03:13:19 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.86D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 03:13:22 2021, MaxMem=   805306368 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 03:13:23 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000764    0.000169   -0.000667 Ang=   0.12 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77512821316    
 Leave Link  401 at Wed Mar 10 03:13:46 2021, MaxMem=   805306368 cpu:        46.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21531123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2672.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.28D-15 for   1915   1114.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   2672.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.08D-11 for   1974   1886.
 E= -2901.18847643446    
 DIIS: error= 5.68D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18847643446     IErMin= 1 ErrMin= 5.68D-04
 ErrMax= 5.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-03 BMatP= 2.25D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=3.10D-04 MaxDP=3.74D-02              OVMax= 4.19D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.91D-04    CP:  1.01D+00
 E= -2901.18918854871     Delta-E=       -0.000712114244 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18918854871     IErMin= 2 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-05 BMatP= 2.25D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
 Coeff-Com: -0.677D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.676D-01 0.107D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.04D-05 MaxDP=3.48D-03 DE=-7.12D-04 OVMax= 1.18D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.01D-05    CP:  1.01D+00  1.07D+00
 E= -2901.18921009535     Delta-E=       -0.000021546648 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18921009535     IErMin= 3 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-05 BMatP= 8.36D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
 Coeff-Com: -0.609D-01 0.509D+00 0.552D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.608D-01 0.509D+00 0.552D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.73D-06 MaxDP=1.25D-03 DE=-2.15D-05 OVMax= 6.28D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.08D-06    CP:  1.01D+00  1.08D+00  9.16D-01
 E= -2901.18921981739     Delta-E=       -0.000009722034 Rises=F Damp=F
 DIIS: error= 4.12D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18921981739     IErMin= 4 ErrMin= 4.12D-05
 ErrMax= 4.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 5.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-01 0.402D-01 0.182D+00 0.790D+00
 Coeff:     -0.120D-01 0.402D-01 0.182D+00 0.790D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.81D-06 MaxDP=1.94D-04 DE=-9.72D-06 OVMax= 1.87D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  1.01D+00  1.08D+00  9.87D-01  1.00D+00
 E= -2901.18922057839     Delta-E=       -0.000000760999 Rises=F Damp=F
 DIIS: error= 3.66D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18922057839     IErMin= 5 ErrMin= 3.66D-05
 ErrMax= 3.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-07 BMatP= 3.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-03-0.269D-01 0.403D-01 0.385D+00 0.602D+00
 Coeff:     -0.522D-03-0.269D-01 0.403D-01 0.385D+00 0.602D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=9.44D-05 DE=-7.61D-07 OVMax= 1.29D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.15D-07    CP:  1.01D+00  1.08D+00  1.00D+00  1.06D+00  1.05D+00
 E= -2901.18922081621     Delta-E=       -0.000000237826 Rises=F Damp=F
 DIIS: error= 3.59D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18922081621     IErMin= 6 ErrMin= 3.59D-05
 ErrMax= 3.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 7.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-02-0.193D-01-0.203D-01-0.785D-03 0.262D+00 0.776D+00
 Coeff:      0.212D-02-0.193D-01-0.203D-01-0.785D-03 0.262D+00 0.776D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.89D-07 MaxDP=8.38D-05 DE=-2.38D-07 OVMax= 1.60D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.83D-07    CP:  1.01D+00  1.08D+00  1.02D+00  1.07D+00  1.16D+00
                    CP:  1.11D+00
 E= -2901.18922100119     Delta-E=       -0.000000184979 Rises=F Damp=F
 DIIS: error= 3.26D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18922100119     IErMin= 7 ErrMin= 3.26D-05
 ErrMax= 3.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.805D-03-0.176D-02-0.133D-01-0.643D-01-0.277D-01 0.252D+00
 Coeff-Com:  0.855D+00
 Coeff:      0.805D-03-0.176D-02-0.133D-01-0.643D-01-0.277D-01 0.252D+00
 Coeff:      0.855D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.79D-07 MaxDP=6.22D-05 DE=-1.85D-07 OVMax= 1.60D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.46D-07    CP:  1.01D+00  1.08D+00  1.02D+00  1.08D+00  1.25D+00
                    CP:  1.35D+00  1.51D+00
 E= -2901.18922116365     Delta-E=       -0.000000162458 Rises=F Damp=F
 DIIS: error= 3.02D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18922116365     IErMin= 8 ErrMin= 3.02D-05
 ErrMax= 3.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.10D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-02 0.270D-01 0.175D-01-0.556D-01-0.408D+00-0.902D+00
 Coeff-Com:  0.649D+00 0.168D+01
 Coeff:     -0.239D-02 0.270D-01 0.175D-01-0.556D-01-0.408D+00-0.902D+00
 Coeff:      0.649D+00 0.168D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=1.82D-04 DE=-1.62D-07 OVMax= 4.73D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.62D-07    CP:  1.01D+00  1.08D+00  1.02D+00  1.09D+00  1.44D+00
                    CP:  2.14D+00  3.00D+00  3.00D+00
 E= -2901.18922155923     Delta-E=       -0.000000395584 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18922155923     IErMin= 9 ErrMin= 2.19D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-08 BMatP= 9.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.671D-03 0.356D-03 0.119D-01 0.628D-01 0.676D-01-0.221D+00
 Coeff-Com: -0.872D+00-0.149D+00 0.210D+01
 Coeff:     -0.671D-03 0.356D-03 0.119D-01 0.628D-01 0.676D-01-0.221D+00
 Coeff:     -0.872D+00-0.149D+00 0.210D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=2.70D-04 DE=-3.96D-07 OVMax= 7.28D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.94D-06    CP:  1.01D+00  1.08D+00  1.02D+00  1.10D+00  1.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18922193301     Delta-E=       -0.000000373773 Rises=F Damp=F
 DIIS: error= 9.67D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18922193301     IErMin=10 ErrMin= 9.67D-06
 ErrMax= 9.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 4.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-02-0.164D-01-0.502D-02 0.652D-01 0.274D+00 0.458D+00
 Coeff-Com: -0.886D+00-0.104D+01 0.104D+01 0.111D+01
 Coeff:      0.112D-02-0.164D-01-0.502D-02 0.652D-01 0.274D+00 0.458D+00
 Coeff:     -0.886D+00-0.104D+01 0.104D+01 0.111D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.71D-06 MaxDP=1.82D-04 DE=-3.74D-07 OVMax= 5.25D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.88D-07    CP:  1.01D+00  1.08D+00  1.02D+00  1.12D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
 E= -2901.18922204373     Delta-E=       -0.000000110719 Rises=F Damp=F
 DIIS: error= 4.15D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18922204373     IErMin=11 ErrMin= 4.15D-06
 ErrMax= 4.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 1.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-03-0.411D-02-0.282D-02 0.815D-02 0.503D-01 0.149D+00
 Coeff-Com: -0.109D+00-0.189D+00-0.793D-01 0.260D+00 0.917D+00
 Coeff:      0.373D-03-0.411D-02-0.282D-02 0.815D-02 0.503D-01 0.149D+00
 Coeff:     -0.109D+00-0.189D+00-0.793D-01 0.260D+00 0.917D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.47D-07 MaxDP=3.86D-05 DE=-1.11D-07 OVMax= 1.15D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.01D+00  1.08D+00  1.02D+00  1.12D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.19D+00
 E= -2901.18922205390     Delta-E=       -0.000000010175 Rises=F Damp=F
 DIIS: error= 3.66D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18922205390     IErMin=12 ErrMin= 3.66D-06
 ErrMax= 3.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 4.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-03 0.235D-02-0.792D-05-0.132D-01-0.480D-01-0.494D-01
 Coeff-Com:  0.180D+00 0.184D+00-0.311D+00-0.169D+00 0.438D+00 0.786D+00
 Coeff:     -0.119D-03 0.235D-02-0.792D-05-0.132D-01-0.480D-01-0.494D-01
 Coeff:      0.180D+00 0.184D+00-0.311D+00-0.169D+00 0.438D+00 0.786D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=2.09D-05 DE=-1.02D-08 OVMax= 5.60D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.47D-08    CP:  1.01D+00  1.08D+00  1.02D+00  1.12D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.26D+00  1.43D+00
 E= -2901.18922205888     Delta-E=       -0.000000004980 Rises=F Damp=F
 DIIS: error= 3.36D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18922205888     IErMin=13 ErrMin= 3.36D-06
 ErrMax= 3.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 2.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-03 0.187D-02 0.135D-02-0.299D-02-0.180D-01-0.683D-01
 Coeff-Com:  0.319D-01 0.659D-01 0.911D-01-0.113D+00-0.569D+00-0.981D-01
 Coeff-Com:  0.168D+01
 Coeff:     -0.179D-03 0.187D-02 0.135D-02-0.299D-02-0.180D-01-0.683D-01
 Coeff:      0.319D-01 0.659D-01 0.911D-01-0.113D+00-0.569D+00-0.981D-01
 Coeff:      0.168D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.16D-07 MaxDP=3.22D-05 DE=-4.98D-09 OVMax= 7.84D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.07D-08    CP:  1.01D+00  1.08D+00  1.02D+00  1.13D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.33D+00  2.38D+00  2.24D+00
 E= -2901.18922206658     Delta-E=       -0.000000007702 Rises=F Damp=F
 DIIS: error= 2.90D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18922206658     IErMin=14 ErrMin= 2.90D-06
 ErrMax= 2.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.287D-02 0.466D-03 0.200D-01 0.660D-01 0.584D-01
 Coeff-Com: -0.287D+00-0.251D+00 0.522D+00 0.230D+00-0.907D+00-0.132D+01
 Coeff-Com:  0.505D+00 0.236D+01
 Coeff:      0.106D-03-0.287D-02 0.466D-03 0.200D-01 0.660D-01 0.584D-01
 Coeff:     -0.287D+00-0.251D+00 0.522D+00 0.230D+00-0.907D+00-0.132D+01
 Coeff:      0.505D+00 0.236D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.25D-07 MaxDP=7.89D-05 DE=-7.70D-09 OVMax= 1.88D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.20D-07    CP:  1.01D+00  1.08D+00  1.02D+00  1.13D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18922208046     Delta-E=       -0.000000013877 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18922208046     IErMin=15 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-10 BMatP= 1.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-03-0.297D-02-0.656D-03 0.134D-01 0.483D-01 0.787D-01
 Coeff-Com: -0.164D+00-0.185D+00 0.193D+00 0.211D+00-0.131D-01-0.641D+00
 Coeff-Com: -0.114D+01 0.135D+01 0.126D+01
 Coeff:      0.194D-03-0.297D-02-0.656D-03 0.134D-01 0.483D-01 0.787D-01
 Coeff:     -0.164D+00-0.185D+00 0.193D+00 0.211D+00-0.131D-01-0.641D+00
 Coeff:     -0.114D+01 0.135D+01 0.126D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.82D-07 MaxDP=7.25D-05 DE=-1.39D-08 OVMax= 1.72D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  1.01D+00  1.08D+00  1.02D+00  1.13D+00  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2901.18922208669     Delta-E=       -0.000000006229 Rises=F Damp=F
 DIIS: error= 5.59D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18922208669     IErMin=16 ErrMin= 5.59D-07
 ErrMax= 5.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 6.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-04 0.101D-03-0.200D-03-0.257D-02-0.705D-02-0.354D-02
 Coeff-Com:  0.598D-01 0.225D-01-0.116D+00-0.159D-01 0.306D+00 0.232D+00
 Coeff-Com: -0.553D+00-0.310D+00 0.378D+00 0.101D+01
 Coeff:      0.177D-04 0.101D-03-0.200D-03-0.257D-02-0.705D-02-0.354D-02
 Coeff:      0.598D-01 0.225D-01-0.116D+00-0.159D-01 0.306D+00 0.232D+00
 Coeff:     -0.553D+00-0.310D+00 0.378D+00 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.43D-05 DE=-6.23D-09 OVMax= 5.78D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.17D-08    CP:  1.01D+00  1.08D+00  1.02D+00  1.13D+00  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.61D+00
                    CP:  1.38D+00
 E= -2901.18922208746     Delta-E=       -0.000000000770 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18922208746     IErMin=17 ErrMin= 3.27D-07
 ErrMax= 3.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-11 BMatP= 1.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.301D-04 0.560D-03 0.623D-04-0.313D-02-0.104D-01-0.154D-01
 Coeff-Com:  0.469D-01 0.380D-01-0.662D-01-0.412D-01 0.847D-01 0.172D+00
 Coeff-Com:  0.549D-01-0.305D+00-0.139D+00 0.235D+00 0.948D+00
 Coeff:     -0.301D-04 0.560D-03 0.623D-04-0.313D-02-0.104D-01-0.154D-01
 Coeff:      0.469D-01 0.380D-01-0.662D-01-0.412D-01 0.847D-01 0.172D+00
 Coeff:      0.549D-01-0.305D+00-0.139D+00 0.235D+00 0.948D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.77D-08 MaxDP=4.90D-06 DE=-7.70D-10 OVMax= 1.30D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.01D+00  1.08D+00  1.02D+00  1.13D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.47D+00  1.28D+00
 E= -2901.18922208747     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 3.11D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18922208747     IErMin=18 ErrMin= 3.11D-07
 ErrMax= 3.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 4.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.693D-05-0.134D-04 0.558D-04 0.704D-03 0.225D-02 0.663D-03
 Coeff-Com: -0.177D-01-0.807D-02 0.376D-01 0.449D-02-0.101D+00-0.777D-01
 Coeff-Com:  0.186D+00 0.107D+00-0.134D+00-0.351D+00 0.361D-01 0.131D+01
 Coeff:     -0.693D-05-0.134D-04 0.558D-04 0.704D-03 0.225D-02 0.663D-03
 Coeff:     -0.177D-01-0.807D-02 0.376D-01 0.449D-02-0.101D+00-0.777D-01
 Coeff:      0.186D+00 0.107D+00-0.134D+00-0.351D+00 0.361D-01 0.131D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.24D-08 MaxDP=2.71D-06 DE=-1.00D-11 OVMax= 6.08D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.86D-09    CP:  1.01D+00  1.08D+00  1.02D+00  1.13D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.50D+00  1.57D+00  1.86D+00
 E= -2901.18922208757     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 2.69D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18922208757     IErMin=19 ErrMin= 2.69D-07
 ErrMax= 2.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 2.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04-0.259D-03-0.115D-04 0.156D-02 0.503D-02 0.674D-02
 Coeff-Com: -0.225D-01-0.186D-01 0.340D-01 0.193D-01-0.484D-01-0.889D-01
 Coeff-Com: -0.126D-01 0.157D+00 0.577D-01-0.143D+00-0.468D+00 0.883D-01
 Coeff-Com:  0.143D+01
 Coeff:      0.129D-04-0.259D-03-0.115D-04 0.156D-02 0.503D-02 0.674D-02
 Coeff:     -0.225D-01-0.186D-01 0.340D-01 0.193D-01-0.484D-01-0.889D-01
 Coeff:     -0.126D-01 0.157D+00 0.577D-01-0.143D+00-0.468D+00 0.883D-01
 Coeff:      0.143D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=2.03D-06 DE=-1.04D-10 OVMax= 5.53D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.95D-09    CP:  1.01D+00  1.08D+00  1.02D+00  1.13D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.54D+00  1.81D+00  2.56D+00  1.88D+00
 E= -2901.18922208761     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18922208761     IErMin=20 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-12 BMatP= 1.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-05-0.166D-04-0.330D-04-0.223D-03-0.130D-02 0.668D-03
 Coeff-Com:  0.761D-02 0.585D-02-0.219D-01-0.174D-02 0.598D-01 0.449D-01
 Coeff-Com: -0.117D+00-0.638D-01 0.906D-01 0.225D+00-0.464D-01-0.861D+00
 Coeff-Com:  0.612D-01 0.162D+01
 Coeff:      0.585D-05-0.166D-04-0.330D-04-0.223D-03-0.130D-02 0.668D-03
 Coeff:      0.761D-02 0.585D-02-0.219D-01-0.174D-02 0.598D-01 0.449D-01
 Coeff:     -0.117D+00-0.638D-01 0.906D-01 0.225D+00-0.464D-01-0.861D+00
 Coeff:      0.612D-01 0.162D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=2.32D-06 DE=-4.09D-11 OVMax= 6.28D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18922208765     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18922208765     IErMin=20 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-12 BMatP= 8.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.523D-04-0.966D-03-0.282D-02-0.211D-02 0.130D-01
 Coeff-Com:  0.114D-01-0.243D-01-0.110D-01 0.397D-01 0.670D-01-0.492D-02
 Coeff-Com: -0.118D+00-0.309D-01 0.133D+00 0.336D+00-0.144D+00-0.108D+01
 Coeff-Com:  0.116D+00 0.170D+01
 Coeff:      0.106D-03-0.523D-04-0.966D-03-0.282D-02-0.211D-02 0.130D-01
 Coeff:      0.114D-01-0.243D-01-0.110D-01 0.397D-01 0.670D-01-0.492D-02
 Coeff:     -0.118D+00-0.309D-01 0.133D+00 0.336D+00-0.144D+00-0.108D+01
 Coeff:      0.116D+00 0.170D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=2.53D-06 DE=-3.64D-11 OVMax= 6.88D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00
 E= -2901.18922208770     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 7.69D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18922208770     IErMin=20 ErrMin= 7.69D-08
 ErrMax= 7.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 4.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04-0.333D-04 0.707D-03-0.333D-03-0.210D-02-0.342D-02
 Coeff-Com:  0.915D-02 0.207D-03-0.264D-01-0.146D-01 0.589D-01 0.209D-01
 Coeff-Com: -0.538D-01-0.104D+00 0.625D-01 0.450D+00-0.190D+00-0.869D+00
 Coeff-Com:  0.273D+00 0.139D+01
 Coeff:     -0.103D-04-0.333D-04 0.707D-03-0.333D-03-0.210D-02-0.342D-02
 Coeff:      0.915D-02 0.207D-03-0.264D-01-0.146D-01 0.589D-01 0.209D-01
 Coeff:     -0.538D-01-0.104D+00 0.625D-01 0.450D+00-0.190D+00-0.869D+00
 Coeff:      0.273D+00 0.139D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.38D-08 MaxDP=1.72D-06 DE=-4.55D-11 OVMax= 4.68D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.06D-09    CP:  1.00D+00  1.66D+00
 E= -2901.18922208770     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 2.58D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18922208770     IErMin=20 ErrMin= 2.58D-08
 ErrMax= 2.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 1.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.245D-03-0.249D-03-0.872D-03-0.148D-02 0.382D-02
 Coeff-Com:  0.836D-03-0.966D-02-0.129D-01 0.978D-02 0.246D-01-0.482D-02
 Coeff-Com: -0.452D-01-0.473D-01 0.114D+00 0.181D+00-0.179D+00-0.348D+00
 Coeff-Com:  0.211D+00 0.110D+01
 Coeff:      0.176D-04 0.245D-03-0.249D-03-0.872D-03-0.148D-02 0.382D-02
 Coeff:      0.836D-03-0.966D-02-0.129D-01 0.978D-02 0.246D-01-0.482D-02
 Coeff:     -0.452D-01-0.473D-01 0.114D+00 0.181D+00-0.179D+00-0.348D+00
 Coeff:      0.211D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.09D-09 MaxDP=5.87D-07 DE=-7.28D-12 OVMax= 1.64D-06

 Error on total polarization charges =  0.01214
 SCF Done:  E(UBHandHLYP) =  -2901.18922209     A.U. after   23 cycles
            NFock= 23  Conv=0.51D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896857283935D+03 PE=-1.078701656037D+04 EE= 3.022251602757D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 04:09:51 2021, MaxMem=   805306368 cpu:      6727.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 04:10:10 2021, MaxMem=   805306368 cpu:        35.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 04:10:10 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 04:14:57 2021, MaxMem=   805306368 cpu:       573.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.86953610D+00-7.50962648D+00 7.15695475D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000027986   -0.000207920   -0.000104737
      2        6          -0.000113071    0.000364285   -0.000257318
      3        1           0.000374768   -0.000689207   -0.000342856
      4        1           0.000351447    0.001136120   -0.000083806
      5        1           0.000185064   -0.000119982    0.001025315
      6        1          -0.000251701    0.000235513   -0.000336749
      7        6           0.000394189   -0.000528231   -0.000374055
      8        6          -0.000217405    0.000899664    0.000557822
      9        1          -0.000364562    0.000578323    0.002098166
     10        1          -0.001575359   -0.000331426   -0.000543665
     11        1          -0.000095305   -0.000249427   -0.000153732
     12        1           0.000127017   -0.000112033   -0.001447757
     13       29           0.000076876    0.000226218   -0.000054733
     14       17          -0.000148509    0.000130622    0.000114254
     15        8           0.002287246   -0.012396094   -0.003799052
     16        8          -0.004055859   -0.000508657   -0.004117886
     17        1          -0.000238027    0.000226739    0.000543510
     18        1           0.004106028   -0.000213374    0.003430076
     19        1           0.003200089    0.004729330   -0.003062305
     20        1          -0.004864206    0.008040799    0.006389974
     21        7           0.001019007   -0.000936157   -0.001236729
     22        6           0.002699684    0.002050942    0.000572175
     23        8          -0.002424803   -0.000881835   -0.000807531
     24        8           0.002144155    0.000901144    0.001267483
     25        1          -0.002914830   -0.001614664   -0.000659264
     26        1          -0.000648301    0.000325531    0.000559204
     27        1           0.000318191   -0.000397576    0.000458371
     28        1          -0.000620745    0.000004985   -0.000595550
     29        6           0.000512769    0.000342865   -0.000114035
     30        7          -0.000326398   -0.000426624    0.000601379
     31        8           0.000557850    0.000007302    0.000231299
     32        8           0.000823133   -0.000619962    0.000496707
     33        1           0.000126599    0.000124304   -0.000126954
     34        1          -0.000173722    0.000037366   -0.000282852
     35        1          -0.000299297   -0.000128881    0.000155831
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012396094 RMS     0.002113376
 Leave Link  716 at Wed Mar 10 04:14:58 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  45 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37   39   38   41
                                                         40   42   45   44
 ITU=  0  0  0  0  0  0  0  0 -1  0  0  0  1  0 -1  0  0  1  0  0
 ITU=  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1  1
 ITU=  0  0  1  0  0
 Energy rises -- skip Quadratic search.
 Quartic linear search produced a step of -0.70416.
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.78690   0.00003   0.00324   0.00000   0.00324  -7.78366
    Y1       -3.49310  -0.00021   0.01364   0.00000   0.01364  -3.47946
    Z1       -0.75610  -0.00010  -0.00332   0.00000  -0.00332  -0.75942
    X2       -5.34091  -0.00011   0.00353   0.00000   0.00353  -5.33738
    Y2       -2.95669   0.00036  -0.00737   0.00000  -0.00737  -2.96406
    Z2        0.64088  -0.00026   0.00466   0.00000   0.00466   0.64554
    X3       -9.31275   0.00037   0.00374   0.00000   0.00374  -9.30901
    Y3       -2.44063  -0.00069   0.00097   0.00000   0.00097  -2.43966
    Z3        0.11602  -0.00034   0.01232   0.00000   0.01232   0.12834
    X4       -8.28260   0.00035   0.00383   0.00000   0.00383  -8.27877
    Y4       -5.47816   0.00114   0.01213   0.00000   0.01213  -5.46603
    Z4       -0.60253  -0.00008  -0.03005   0.00000  -0.03005  -0.63258
    X5       -7.66935   0.00019   0.00160   0.00000   0.00160  -7.66775
    Y5       -2.97476  -0.00012   0.04029   0.00000   0.04029  -2.93447
    Z5       -2.73798   0.00103   0.00403   0.00000   0.00403  -2.73396
    X6       -5.46010  -0.00025  -0.00246   0.00000  -0.00246  -5.46256
    Y6       -3.64482   0.00024  -0.02453   0.00000  -0.02453  -3.66935
    Z6        2.57099  -0.00034  -0.00212   0.00000  -0.00212   2.56887
    X7        6.33838   0.00039  -0.00027   0.00000  -0.00027   6.33811
    Y7        5.37157  -0.00053  -0.00136   0.00000  -0.00136   5.37021
    Z7       -1.15724  -0.00037   0.00263   0.00000   0.00263  -1.15460
    X8        4.68383  -0.00022  -0.00931   0.00000  -0.00931   4.67452
    Y8        3.71903   0.00090  -0.00050   0.00000  -0.00050   3.71852
    Z8        0.52445   0.00056  -0.00499   0.00000  -0.00499   0.51946
    X9        6.28818  -0.00036   0.01241   0.00000   0.01241   6.30059
    Y9        4.73863   0.00058  -0.00202   0.00000  -0.00202   4.73661
    Z9       -3.11195   0.00210   0.00333   0.00000   0.00333  -3.10862
   X10        8.27192  -0.00158  -0.00529   0.00000  -0.00529   8.26663
   Y10        5.27436  -0.00033   0.00057   0.00000   0.00057   5.27492
   Z10       -0.47923  -0.00054   0.01445   0.00000   0.01445  -0.46479
   X11        5.78699  -0.00010  -0.00187   0.00000  -0.00187   5.78512
   Y11        7.34474  -0.00025  -0.00141   0.00000  -0.00141   7.34333
   Z11       -1.08226  -0.00015  -0.00243   0.00000  -0.00243  -1.08469
   X12        4.72141   0.00013  -0.02107   0.00000  -0.02107   4.70034
   Y12        4.45745  -0.00011   0.00423   0.00000   0.00423   4.46168
   Z12        2.44710  -0.00145  -0.00663   0.00000  -0.00663   2.44047
   X13        2.59636   0.00008  -0.00211   0.00000  -0.00211   2.59425
   Y13       -1.47792   0.00023  -0.00081   0.00000  -0.00081  -1.47873
   Z13        0.53139  -0.00005  -0.01102   0.00000  -0.01102   0.52037
   X14        4.82063  -0.00015  -0.00772   0.00000  -0.00772   4.81291
   Y14       -5.04124   0.00013  -0.00114   0.00000  -0.00114  -5.04238
   Z14        1.18728   0.00011   0.00414   0.00000   0.00414   1.19142
   X15        1.13045   0.00229  -0.00228   0.00000  -0.00228   1.12817
   Y15       -0.89904  -0.01240   0.01251   0.00000   0.01251  -0.88653
   Z15        4.70181  -0.00380  -0.00737   0.00000  -0.00737   4.69444
   X16        3.23485  -0.00406   0.00632   0.00000   0.00632   3.24117
   Y16       -1.35913  -0.00051  -0.00494   0.00000  -0.00494  -1.36407
   Z16       -3.86036  -0.00412  -0.01356   0.00000  -0.01356  -3.87392
   X17        4.15807  -0.00024  -0.00378   0.00000  -0.00378   4.15429
   Y17       -2.76141   0.00023  -0.01524   0.00000  -0.01524  -2.77665
   Z17       -4.52275   0.00054  -0.00358   0.00000  -0.00358  -4.52633
   X18        1.84050   0.00411   0.00530   0.00000   0.00530   1.84580
   Y18       -1.11299  -0.00021  -0.00490   0.00000  -0.00490  -1.11789
   Z18       -4.99251   0.00343  -0.00323   0.00000  -0.00323  -4.99573
   X19        0.16944   0.00320  -0.01248   0.00000  -0.01248   0.15695
   Y19       -2.06726   0.00473   0.03181   0.00000   0.03181  -2.03546
   Z19        5.70065  -0.00306  -0.00475   0.00000  -0.00475   5.69590
   X20        0.55233  -0.00486   0.00018   0.00000   0.00018   0.55251
   Y20        0.74439   0.00804   0.02942   0.00000   0.02942   0.77381
   Z20        5.08632   0.00639   0.00645   0.00000   0.00645   5.09277
   X21       -4.87575   0.00102   0.01354   0.00000   0.01354  -4.86220
   Y21       -0.17395  -0.00094  -0.01222   0.00000  -0.01222  -0.18617
   Z21        0.81244  -0.00124   0.03298   0.00000   0.03298   0.84542
   X22       -2.95499   0.00270   0.00332   0.00000   0.00332  -2.95167
   Y22       -4.16069   0.00205  -0.00531   0.00000  -0.00531  -4.16600
   Z22       -0.42801   0.00057  -0.00110   0.00000  -0.00110  -0.42910
   X23       -0.94672  -0.00242   0.00452   0.00000   0.00452  -0.94220
   Y23       -3.12542  -0.00088  -0.00926   0.00000  -0.00926  -3.13469
   Z23       -0.18171  -0.00081  -0.00060   0.00000  -0.00060  -0.18231
   X24       -3.10933   0.00214   0.00404   0.00000   0.00404  -3.10529
   Y24       -6.35303   0.00090  -0.00165   0.00000  -0.00165  -6.35468
   Z24       -1.51695   0.00127  -0.00955   0.00000  -0.00955  -1.52650
   X25       -4.79369  -0.00291  -0.00397   0.00000  -0.00397  -4.79766
   Y25       -6.98779  -0.00161   0.00617   0.00000   0.00617  -6.98162
   Z25       -1.63230  -0.00066  -0.04400   0.00000  -0.04400  -1.67630
   X26       -5.83414  -0.00065   0.01186   0.00000   0.01186  -5.82228
   Y26        0.59706   0.00033  -0.02245   0.00000  -0.02245   0.57460
   Z26        2.27914   0.00056   0.03721   0.00000   0.03721   2.31636
   X27       -5.44565   0.00032   0.02500   0.00000   0.02500  -5.42064
   Y27        0.73533  -0.00040   0.00668   0.00000   0.00668   0.74201
   Z27       -0.78007   0.00046   0.03986   0.00000   0.03986  -0.74021
   X28       -3.00142  -0.00062   0.01422   0.00000   0.01422  -2.98719
   Y28        0.22501   0.00000  -0.02370   0.00000  -0.02370   0.20131
   Z28        1.04086  -0.00060   0.04296   0.00000   0.04296   1.08381
   X29        1.89444   0.00051  -0.00508   0.00000  -0.00508   1.88936
   Y29        3.72024   0.00034  -0.00411   0.00000  -0.00411   3.71612
   Z29       -0.15471  -0.00011  -0.01962   0.00000  -0.01962  -0.17432
   X30        5.53249  -0.00033  -0.00848   0.00000  -0.00848   5.52400
   Y30        1.07649  -0.00043  -0.00053   0.00000  -0.00053   1.07596
   Z30        0.61740   0.00060   0.00635   0.00000   0.00635   0.62374
   X31        0.65143   0.00056  -0.00228   0.00000  -0.00228   0.64915
   Y31        1.78480   0.00001  -0.00520   0.00000  -0.00520   1.77960
   Z31       -0.06636   0.00023  -0.02541   0.00000  -0.02541  -0.09177
   X32        0.75664   0.00082  -0.00513   0.00000  -0.00513   0.75151
   Y32        5.81313  -0.00062  -0.00539   0.00000  -0.00539   5.80773
   Z32       -0.72614   0.00050  -0.02608   0.00000  -0.02608  -0.75222
   X33        1.85431   0.00013  -0.00714   0.00000  -0.00714   1.84717
   Y33        7.25125   0.00012  -0.00399   0.00000  -0.00399   7.24725
   Z33       -0.75033  -0.00013  -0.02166   0.00000  -0.02166  -0.77199
   X34        6.68311  -0.00017  -0.01943   0.00000  -0.01943   6.66368
   Y34        0.80039   0.00004   0.00362   0.00000   0.00362   0.80401
   Z34        2.10960  -0.00028   0.01499   0.00000   0.01499   2.12458
   X35        6.55098  -0.00030   0.00348   0.00000   0.00348   6.55446
   Y35        0.66249  -0.00013  -0.00397   0.00000  -0.00397   0.65852
   Z35       -0.94218   0.00016   0.01472   0.00000   0.01472  -0.92746
         Item               Value     Threshold  Converged?
 Maximum Force            0.012396     0.000450     NO 
 RMS     Force            0.002113     0.000300     NO 
 Maximum Displacement     0.043995     0.001800     NO 
 RMS     Displacement     0.014418     0.001200     NO 
 Predicted change in Energy=-2.743311D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 04:14:58 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.118936   -1.841253   -0.401870
      2          6           0       -2.824420   -1.568513    0.341605
      3          1           0       -4.926115   -1.291012    0.067913
      4          1           0       -4.380936   -2.892497   -0.334746
      5          1           0       -4.057598   -1.552855   -1.446748
      6          1           0       -2.890664   -1.941736    1.359388
      7          6           0        3.353986    2.841794   -0.610991
      8          6           0        2.473650    1.967758    0.274887
      9          1           0        3.334127    2.506504   -1.645010
     10          1           0        4.374514    2.791369   -0.245955
     11          1           0        3.061355    3.885925   -0.573995
     12          1           0        2.487312    2.361019    1.291442
     13         29           0        1.372820   -0.782512    0.275368
     14         17           0        2.546881   -2.668311    0.630471
     15          8           0        0.597001   -0.469129    2.484191
     16          8           0        1.715154   -0.721833   -2.049989
     17          1           0        2.198356   -1.469340   -2.395230
     18          1           0        0.976754   -0.591563   -2.643628
     19          1           0        0.083055   -1.077117    3.014141
     20          1           0        0.292376    0.409485    2.694980
     21          7           0       -2.572967   -0.098516    0.447375
     22          6           0       -1.561959   -2.204552   -0.227072
     23          8           0       -0.498590   -1.658806   -0.096473
     24          8           0       -1.643248   -3.362750   -0.807788
     25          1           0       -2.538813   -3.694516   -0.887059
     26          1           0       -3.081020    0.304066    1.225764
     27          1           0       -2.868481    0.392655   -0.391705
     28          1           0       -1.580755    0.106529    0.573529
     29          6           0        0.999806    1.966487   -0.092248
     30          7           0        2.923177    0.569375    0.330071
     31          8           0        0.343515    0.941721   -0.048562
     32          8           0        0.397683    3.073320   -0.398056
     33          1           0        0.977480    3.835082   -0.408520
     34          1           0        3.526270    0.425462    1.124281
     35          1           0        3.468469    0.348472   -0.490790
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517536   0.000000
     3  H    1.083974   2.137531   0.000000
     4  H    1.085479   2.152470   1.738996   0.000000
     5  H    1.085682   2.172368   1.765526   1.770801   0.000000
     6  H    2.149600   1.086078   2.496880   2.448459   3.063881
     7  C    8.821520   7.650552   9.279067   9.632623   8.656963
     8  C    7.643870   6.370181   8.088198   8.424909   7.616820
     9  H    8.717599   7.647229   9.251316   9.507271   8.435361
    10  H    9.675959   8.436732  10.161991  10.438972   9.561104
    11  H    9.186227   8.076606   9.540043  10.069357   9.001196
    12  H    8.010550   6.675171   8.354236   8.798679   8.102589
    13  Cu   5.633735   4.270715   6.322831   6.158733   5.748787
    14  Cl   6.795798   5.490343   7.619652   6.998325   7.012719
    15  O    5.696678   4.183950   6.084300   6.212808   6.188056
    16  O    6.164901   5.200415   6.993993   6.694487   5.863375
    17  H    6.634756   5.720872   7.540356   7.039749   6.327998
    18  H    5.705547   4.931022   6.533418   6.271370   5.263203
    19  H    5.468982   3.979614   5.815307   5.868379   6.104987
    20  H    5.840888   4.377815   6.084884   6.474733   6.318778
    21  N    2.479590   1.495095   2.665210   3.418596   2.811927
    22  C    2.588566   1.523728   3.498445   2.903704   2.853162
    23  O    3.637782   2.368449   4.445815   4.080611   3.808019
    24  O    2.934068   2.436300   3.979468   2.817773   3.084327
    25  H    2.483301   2.472059   3.519661   2.083676   2.684525
    26  H    2.885976   2.086656   2.699865   3.787214   3.397673
    27  H    2.560094   2.094245   2.698118   3.617041   2.512394
    28  H    3.344790   2.099108   3.660629   4.202396   3.601365
    29  C    6.387195   5.225816   6.764133   7.254028   6.308548
    30  N    7.479186   6.132338   8.071008   8.110279   7.509472
    31  O    5.270981   4.060704   5.724305   6.091270   5.248584
    32  O    6.674795   5.698742   6.899808   7.643964   6.507748
    33  H    7.628517   6.649509   7.833024   8.601069   7.447133
    34  H    8.118886   6.702222   8.689362   8.698363   8.248575
    35  H    7.897564   6.630849   8.571412   8.493609   7.821162
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.109266   0.000000
     8  C    6.725782   1.524372   0.000000
     9  H    8.219566   1.087203   2.171791   0.000000
    10  H    8.818289   1.085022   2.136094   1.766609   0.000000
    11  H    8.551382   1.084993   2.178385   1.767564   1.740703
    12  H    6.887738   2.145115   1.090058   3.059578   2.471907
    13  Cu   4.549306   4.224482   2.962399   4.283948   4.696230
    14  Cl   5.534087   5.705603   4.650261   5.707563   5.823785
    15  O    3.949375   5.305028   3.786984   5.778975   5.688071
    16  O    5.858803   4.178029   3.635143   3.634177   4.761231
    17  H    6.341801   4.806753   4.361072   4.202397   5.244872
    18  H    5.727480   4.644436   4.160355   4.019013   5.360768
    19  H    3.511236   6.260865   4.742332   6.717105   6.634005
    20  H    4.176576   5.120452   3.611512   5.699584   5.566536
    21  N    2.080904   6.700323   5.455968   6.786602   7.556430
    22  C    2.085997   7.055460   5.826343   6.940912   7.758949
    23  O    2.814533   5.946635   4.703624   5.868347   6.601026
    24  O    2.876105   7.969156   6.821682   7.741017   8.625676
    25  H    2.870986   8.804808   7.650899   8.574297   9.501148
    26  H    2.257812   7.157027   5.875917   7.365202   7.996101
    27  H    2.918252   6.690700   5.609248   6.671693   7.631255
    28  H    2.555156   5.765105   4.471193   5.902361   6.583704
    29  C    5.702386   2.564648   1.518884   2.855126   3.477458
    30  N    6.416067   2.497015   1.469896   2.796836   2.715776
    31  O    4.555937   3.604100   2.386388   3.733759   4.439495
    32  O    6.249209   2.972990   2.446377   3.240198   3.989714
    33  H    7.173539   2.583678   2.488467   2.974527   3.557471
    34  H    6.843679   2.979851   2.051379   3.469384   2.862618
    35  H    7.007623   2.498842   2.048905   2.450995   2.616985
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.476837   0.000000
    13  Cu   5.036554   3.486586   0.000000
    14  Cl   6.683818   5.072927   2.249612   0.000000
    15  O    5.864472   3.606336   2.361991   3.474868   0.000000
    16  O    5.022176   4.611438   2.351204   3.415466   4.676848
    17  H    5.721934   5.324162   2.878426   3.273205   5.231970
    18  H    5.355076   5.146290   2.951927   4.183050   5.143319
    19  H    6.810049   4.535297   3.041572   3.779447   0.956367
    20  H    5.517162   3.255172   2.905639   4.337951   0.953515
    21  N    6.975998   5.689305   4.008325   5.731511   3.786116
    22  C    7.654365   6.288634   3.299632   4.222916   3.876048
    23  O    6.606457   5.196240   2.099603   3.289748   3.045567
    24  O    8.644723   7.364090   4.114306   4.484196   4.922285
    25  H    9.429898   8.165617   5.013170   5.405578   5.621546
    26  H    7.334686   5.936471   4.681943   6.392391   3.963497
    27  H    6.884702   5.949114   4.451364   6.304007   4.585086
    28  H    6.095067   4.706091   3.098854   4.973968   2.953749
    29  C    2.857675   2.069524   2.798442   4.939344   3.568265
    30  N    3.440339   2.079471   2.057717   3.273293   3.336138
    31  O    4.041172   2.899290   2.034055   4.283485   2.910256
    32  O    2.790418   2.779987   4.033836   6.216369   4.571216
    33  H    2.091053   2.709673   4.684674   6.770276   5.199882
    34  H    3.882665   2.203125   2.610977   3.282450   3.351159
    35  H    3.561775   2.861707   2.501573   3.347765   4.214773
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954695   0.000000
    18  H    0.956354   1.524633   0.000000
    19  H    5.332484   5.821480   5.748462   0.000000
    20  H    5.081231   5.750911   5.474596   1.534817   0.000000
    21  N    5.001333   5.720585   4.732644   3.821047   3.676953
    22  C    4.032487   4.402433   3.858308   3.805607   4.337065
    23  O    3.097548   3.548760   3.131078   3.217544   3.563097
    24  O    4.449311   4.567591   4.232517   4.776126   5.499616
    25  H    5.318410   5.446720   5.007301   5.379994   6.139174
    26  H    5.897993   6.642920   5.678018   3.888101   3.680965
    27  H    5.000170   5.757949   4.563516   4.740419   4.418022
    28  H    4.293256   5.057527   4.168728   3.182116   2.846217
    29  C    3.401696   4.306409   3.612989   4.444503   3.270069
    30  N    2.964999   3.479797   3.738881   4.240455   3.541112
    31  O    2.941856   3.841940   3.079987   3.677458   2.795159
    32  O    4.343708   5.278910   4.336967   5.382212   4.083378
    33  H    4.899393   5.794346   4.958920   6.053453   4.672878
    34  H    3.830459   4.211957   4.661707   4.205359   3.595195
    35  H    2.578908   2.923101   3.424473   5.077191   4.498935
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.431544   0.000000
    23  O    2.652040   1.202351   0.000000
    24  O    3.618706   1.298176   2.172472   0.000000
    25  H    3.835766   1.899952   2.988587   0.958326   0.000000
    26  H    1.012956   3.272835   3.502873   4.432614   4.554851
    27  H    1.016184   2.911973   3.148339   3.972076   4.130257
    28  H    1.021001   2.445897   2.176325   3.734680   4.183197
    29  C    4.161747   4.896773   3.922748   5.991535   6.723132
    30  N    5.537819   5.302974   4.105511   6.132583   7.035305
    31  O    3.135907   3.682626   2.733894   4.801262   5.523186
    32  O    4.427195   5.632527   4.825688   6.764338   7.393628
    33  H    5.367627   6.554300   5.697276   7.670489   8.323951
    34  H    6.159014   5.884998   4.694029   6.693829   7.602956
    35  H    6.130163   5.647360   4.463429   6.324816   7.251911
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633777   0.000000
    28  H    1.647794   1.634559   0.000000
    29  C    4.599341   4.186916   3.249923   0.000000
    30  N    6.076434   5.839135   4.534193   2.414463   0.000000
    31  O    3.709171   3.276605   2.188003   1.217691   2.633755
    32  O    4.733597   4.225380   3.695950   1.296591   3.630156
    33  H    5.622311   5.161589   4.627213   1.895303   3.872479
    34  H    6.609185   6.572072   5.146528   3.199644   1.007572
    35  H    6.770844   6.337879   5.165847   2.978440   1.009927
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160739   0.000000
    33  H    2.983792   0.957369   0.000000
    34  H    3.431037   4.372267   4.524524   0.000000
    35  H    3.211362   4.106473   4.285819   1.617938   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.95D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.604416   -1.475334   -0.347875
      2          6           0        3.378314   -0.915945    0.349746
      3          1           0        4.960574   -2.344559    0.193047
      4          1           0        5.412248   -0.750417   -0.334975
      5          1           0        4.394917   -1.760750   -1.374205
      6          1           0        3.639684   -0.565486    1.343944
      7          6           0       -4.207594   -1.162111   -0.611678
      8          6           0       -2.991002   -0.865634    0.257641
      9          1           0       -3.999100   -0.978092   -1.662715
     10          1           0       -5.024110   -0.519683   -0.298852
     11          1           0       -4.553255   -2.183952   -0.495199
     12          1           0       -3.226931   -1.102284    1.295215
     13         29           0       -0.533566    0.784243    0.136300
     14         17           0       -0.444344    3.024871    0.316244
     15          8           0       -0.075846    0.264452    2.394465
     16          8           0       -0.842993    0.743495   -2.194098
     17          1           0       -0.820744    1.603465   -2.608102
     18          1           0       -0.303877    0.175477   -2.743026
     19          1           0        0.689346    0.519090    2.908544
     20          1           0       -0.319043   -0.614028    2.674322
     21          7           0        2.343026   -1.978372    0.536113
     22          6           0        2.694374    0.271502   -0.316546
     23          8           0        1.507797    0.428107   -0.201833
     24          8           0        3.415138    1.135010   -0.964708
     25          1           0        4.342429    0.900136   -1.022628
     26          1           0        2.533947   -2.533927    1.361333
     27          1           0        2.313769   -2.614846   -0.255515
     28          1           0        1.406978   -1.581171    0.628243
     29          6           0       -1.770635   -1.719777   -0.039264
     30          7           0       -2.576043    0.543427    0.203345
     31          8           0       -0.651660   -1.239597   -0.029553
     32          8           0       -1.894576   -2.993758   -0.246046
     33          1           0       -2.802451   -3.297423   -0.235638
     34          1           0       -2.996290    1.062584    0.957713
     35          1           0       -2.899825    0.966767   -0.654502
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4991755      0.2813345      0.2184091
 Leave Link  202 at Wed Mar 10 04:14:59 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1967.1114115157 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2681
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     178
 GePol: Fraction of low-weight points (<1% of avg)   =       6.64%
 GePol: Cavity surface area                          =    354.698 Ang**2
 GePol: Cavity volume                                =    367.656 Ang**3
 Leave Link  301 at Wed Mar 10 04:14:59 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.99D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 04:15:02 2021, MaxMem=   805306368 cpu:         5.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 04:15:03 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000225    0.000050   -0.000198 Ang=   0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000539   -0.000119    0.000469 Ang=  -0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.96D-01
 Max alpha theta=  0.408 degrees.
 Max  beta theta=  0.498 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Mar 10 04:15:08 2021, MaxMem=   805306368 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21563283.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2669.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.18D-15 for   1497   1347.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2669.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.54D-10 for   2675   1978.
 Iteration    2 A*A^-1 deviation from unit magnitude is 5.33D-15 for    669.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.51D-15 for   1487   1336.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    678.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.11D-16 for   2658    637.
 E= -2901.18937554510    
 DIIS: error= 2.72D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18937554510     IErMin= 1 ErrMin= 2.72D-06
 ErrMax= 2.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-08 BMatP= 5.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   103.111 Goal=   None    Shift=    0.000
 Gap=   280.057 Goal=   None    Shift=    0.000
 RMSDP=3.78D-06 MaxDP=7.45D-04              OVMax= 1.97D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.31D-06    CP:  1.00D+00
 E= -2901.18937555918     Delta-E=       -0.000000014079 Rises=F Damp=F
 DIIS: error= 9.07D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18937555918     IErMin= 2 ErrMin= 9.07D-07
 ErrMax= 9.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 5.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D+00 0.894D+00
 Coeff:      0.106D+00 0.894D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=1.97D-05 DE=-1.41D-08 OVMax= 8.45D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.00D+00  1.04D+00
 E= -2901.18937555976     Delta-E=       -0.000000000582 Rises=F Damp=F
 DIIS: error= 6.80D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18937555976     IErMin= 3 ErrMin= 6.80D-07
 ErrMax= 6.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 4.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-01 0.436D+00 0.579D+00
 Coeff:     -0.157D-01 0.436D+00 0.579D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.48D-08 MaxDP=1.93D-05 DE=-5.82D-10 OVMax= 3.16D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.05D-08    CP:  1.00D+00  1.06D+00  7.65D-01
 E= -2901.18937556032     Delta-E=       -0.000000000561 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18937556032     IErMin= 4 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 2.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-01 0.139D+00 0.259D+00 0.615D+00
 Coeff:     -0.133D-01 0.139D+00 0.259D+00 0.615D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=4.24D-06 DE=-5.61D-10 OVMax= 9.05D-07

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.06D+00  7.70D-01  1.03D+00
 E= -2901.18937556028     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 4 EnMin= -2901.18937556032     IErMin= 5 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-02 0.141D-01 0.619D-01 0.329D+00 0.600D+00
 Coeff:     -0.501D-02 0.141D-01 0.619D-01 0.329D+00 0.600D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.38D-09 MaxDP=4.25D-07 DE= 3.64D-11 OVMax= 6.49D-07

 Error on total polarization charges =  0.01214
 SCF Done:  E(UBHandHLYP) =  -2901.18937556     A.U. after    5 cycles
            NFock=  5  Conv=0.64D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896849037530D+03 PE=-1.078779161794D+04 EE= 3.022641793337D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 04:27:55 2021, MaxMem=   805306368 cpu:      1532.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 04:28:14 2021, MaxMem=   805306368 cpu:        35.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 04:28:14 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 04:33:01 2021, MaxMem=   805306368 cpu:       573.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.85790485D+00-7.51700264D+00 7.39395895D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000200053   -0.000263749   -0.000006470
      2        6           0.000054811   -0.000005269   -0.000450925
      3        1           0.000348380   -0.000634677   -0.000340132
      4        1           0.000269250    0.000983040   -0.000061246
      5        1           0.000308800   -0.000149099    0.000948438
      6        1          -0.000278895    0.000110616   -0.000325165
      7        6           0.000120357   -0.000436275   -0.000254255
      8        6          -0.000110670    0.000981374    0.000571890
      9        1          -0.000420133    0.000432824    0.001880060
     10        1          -0.001265905   -0.000347096   -0.000450112
     11        1          -0.000100791   -0.000338475   -0.000125203
     12        1           0.000189866   -0.000212603   -0.001405274
     13       29          -0.000025795    0.000075320   -0.000021274
     14       17          -0.000042881    0.000124347    0.000087064
     15        8          -0.000430227   -0.000419764   -0.002405992
     16        8          -0.001857897   -0.000567820   -0.001551473
     17        1          -0.000182183   -0.000008158    0.000199523
     18        1           0.001862160    0.000043296    0.001333760
     19        1           0.001883646    0.001860592   -0.001514202
     20        1          -0.000956882   -0.001103945    0.003581198
     21        7           0.001040096   -0.000603533   -0.001315447
     22        6           0.001832989    0.001507047   -0.000077723
     23        8          -0.001963303   -0.000384235   -0.000295321
     24        8          -0.001696570   -0.000371097    0.000644878
     25        1           0.000813105   -0.000043377    0.000146050
     26        1          -0.000609130    0.000391668    0.000577017
     27        1           0.000243571   -0.000390480    0.000444204
     28        1          -0.000536614    0.000072307   -0.000525771
     29        6           0.000674646    0.000856798   -0.000210576
     30        7          -0.000182396   -0.000222940    0.000187855
     31        8           0.000168299   -0.000316435    0.000208433
     32        8           0.000841018   -0.000792613    0.000506384
     33        1           0.000184043    0.000178852   -0.000095929
     34        1          -0.000052845   -0.000021760   -0.000131661
     35        1          -0.000321971    0.000015320    0.000247393
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003581198 RMS     0.000856250
 Leave Link  716 at Wed Mar 10 04:33:02 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  46 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   36   37   39   38   41
                                                         40   43   42   44   46
 ITU=  0  0  0  0  0  0  0  0  0 -1  0  0  0  1  0 -1  0  0  1  0
 ITU=  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0 -1
 ITU=  1  0  0  1  0  0
     Eigenvalues ---   -0.00760  -0.00283   0.00067   0.00127   0.00157
     Eigenvalues ---    0.00176   0.00232   0.00270   0.00294   0.00368
     Eigenvalues ---    0.00389   0.00432   0.00456   0.00512   0.00538
     Eigenvalues ---    0.00606   0.00719   0.00808   0.00987   0.01158
     Eigenvalues ---    0.01271   0.01481   0.01541   0.01725   0.01798
     Eigenvalues ---    0.02007   0.02303   0.02818   0.02898   0.03136
     Eigenvalues ---    0.03865   0.04204   0.04625   0.04792   0.05039
     Eigenvalues ---    0.05308   0.05534   0.05657   0.05997   0.06680
     Eigenvalues ---    0.07033   0.07195   0.07446   0.08222   0.08571
     Eigenvalues ---    0.08680   0.08841   0.09708   0.10041   0.11249
     Eigenvalues ---    0.11450   0.12098   0.12711   0.13413   0.14811
     Eigenvalues ---    0.15502   0.16291   0.17012   0.17310   0.17784
     Eigenvalues ---    0.18447   0.21310   0.22069   0.22697   0.24745
     Eigenvalues ---    0.26337   0.28615   0.28770   0.31799   0.31975
     Eigenvalues ---    0.33783   0.34248   0.48690   0.52586   0.53713
     Eigenvalues ---    0.54650   0.72187   0.73513   0.80029   0.81670
     Eigenvalues ---    0.83675   0.86967   0.88381   0.90715   0.93661
     Eigenvalues ---    0.94591   0.96794   0.99762   0.99908   1.11713
     Eigenvalues ---    1.14580   1.16216   1.22583   1.24914   1.31488
     Eigenvalues ---    1.33117   1.62974   1.91948   1.99313
 Eigenvalue     1 is  -7.60D-03 should be greater than     0.000000 Eigenvector:
                          X20       Z33       Z25       Y5        Z24
   1                    0.36099  -0.27892  -0.24603   0.24049  -0.23726
                          Y19       Y10       X19       Y17       Z11
   1                    0.22512   0.19699  -0.19395   0.18751  -0.17360
 Eigenvalue     2 is  -2.83D-03 should be greater than     0.000000 Eigenvector:
                          X20       Z28       Z27       Z26       Y3
   1                    0.28315  -0.26220  -0.25392  -0.24727  -0.23779
                          Z21       X15       X19       Z10       Z31
   1                   -0.22505   0.22080   0.20286  -0.19957   0.18546
 RFO step:  Lambda=-7.84716573D-03 EMin=-7.60295059D-03
 I=     1 Eig=   -7.60D-03 Dot1= -7.15D-04
 I=     1 Stepn= -5.30D-01 RXN=   5.30D-01 EDone=F
 I=     2 Eig=   -2.83D-03 Dot1=  2.23D-04
 I=     2 Stepn=  2.65D-01 RXN=   5.93D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  9.39D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.93D-01 in eigenvector direction(s).  Step.Grad= -4.86D-04.
 Quartic linear search produced a step of  0.00469.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.358
 TrRot= -0.000110  0.003331  0.000848 -0.000021  0.000021 -0.000021
 MatCor failed.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.78366   0.00020  -0.00001  -0.00266  -0.00294  -7.78660
    Y1       -3.47946  -0.00026  -0.00003  -0.02015  -0.01652  -3.49598
    Z1       -0.75942  -0.00001   0.00001  -0.00980  -0.00878  -0.76820
    X2       -5.33738   0.00005  -0.00001  -0.00618  -0.00641  -5.34379
    Y2       -2.96406  -0.00001   0.00001   0.00834   0.01191  -2.95215
    Z2        0.64554  -0.00045  -0.00001  -0.01604  -0.01509   0.63045
    X3       -9.30901   0.00035  -0.00001  -0.00827  -0.00848  -9.31749
    Y3       -2.43966  -0.00063   0.00000  -0.01948  -0.01576  -2.45542
    Z3        0.12834  -0.00034  -0.00002  -0.02140  -0.02038   0.10796
    X4       -8.27877   0.00027  -0.00001   0.00763   0.00727  -8.27150
    Y4       -5.46603   0.00098  -0.00002  -0.02153  -0.01788  -5.48391
    Z4       -0.63258  -0.00006   0.00006   0.01427   0.01536  -0.61722
    X5       -7.66775   0.00031   0.00000  -0.00456  -0.00485  -7.67260
    Y5       -2.93447  -0.00015  -0.00008  -0.04114  -0.03757  -2.97204
    Z5       -2.73396   0.00095  -0.00001  -0.01427  -0.01327  -2.74723
    X6       -5.46256  -0.00028   0.00000   0.00079   0.00058  -5.46198
    Y6       -3.66935   0.00011   0.00005   0.01965   0.02326  -3.64609
    Z6        2.56887  -0.00033   0.00000  -0.01231  -0.01134   2.55753
    X7        6.33811   0.00012   0.00000   0.00533   0.00542   6.34353
    Y7        5.37021  -0.00044   0.00000  -0.00630  -0.00323   5.36699
    Z7       -1.15460  -0.00025  -0.00001  -0.01057  -0.00986  -1.16446
    X8        4.67452  -0.00011   0.00002   0.00899   0.00907   4.68359
    Y8        3.71852   0.00098   0.00000  -0.00150   0.00164   3.72016
    Z8        0.51946   0.00057   0.00001  -0.00124  -0.00048   0.51898
    X9        6.30059  -0.00042  -0.00002  -0.03251  -0.03251   6.26808
    Y9        4.73661   0.00043   0.00000   0.01287   0.01595   4.75255
    Z9       -3.10862   0.00188  -0.00001  -0.01721  -0.01650  -3.12512
   X10        8.26663  -0.00127   0.00001   0.01867   0.01878   8.28541
   Y10        5.27492  -0.00035   0.00000  -0.03838  -0.03540   5.23952
   Z10       -0.46479  -0.00045  -0.00003  -0.03946  -0.03882  -0.50360
   X11        5.78512  -0.00010   0.00000   0.02819   0.02837   5.81350
   Y11        7.34333  -0.00034   0.00000   0.00032   0.00341   7.34675
   Z11       -1.08469  -0.00013   0.00000   0.02185   0.02258  -1.06212
   X12        4.70034   0.00019   0.00004   0.02477   0.02493   4.72527
   Y12        4.46168  -0.00021  -0.00001  -0.00205   0.00107   4.46275
   Z12        2.44047  -0.00141   0.00001  -0.00108  -0.00031   2.44016
   X13        2.59425  -0.00003   0.00000  -0.00494  -0.00510   2.58915
   Y13       -1.47873   0.00008   0.00000   0.01100   0.01423  -1.46451
   Z13        0.52037  -0.00002   0.00002  -0.00132  -0.00050   0.51987
   X14        4.81291  -0.00004   0.00002  -0.00850  -0.00879   4.80412
   Y14       -5.04238   0.00012   0.00000   0.00774   0.01087  -5.03150
   Z14        1.19142   0.00009  -0.00001  -0.00251  -0.00177   1.18965
   X15        1.12817  -0.00043   0.00000   0.01789   0.01784   1.14601
   Y15       -0.88653  -0.00042  -0.00002  -0.01281  -0.00956  -0.89608
   Z15        4.69444  -0.00241   0.00001   0.01259   0.01343   4.70787
   X16        3.24117  -0.00186  -0.00001   0.00113   0.00086   3.24204
   Y16       -1.36407  -0.00057   0.00001  -0.00672  -0.00351  -1.36758
   Z16       -3.87392  -0.00155   0.00003  -0.01278  -0.01197  -3.88589
   X17        4.15429  -0.00018   0.00001  -0.01541  -0.01573   4.13856
   Y17       -2.77665  -0.00001   0.00003  -0.02217  -0.01898  -2.79563
   Z17       -4.52633   0.00020   0.00001   0.00113   0.00190  -4.52443
   X18        1.84580   0.00186  -0.00001   0.00499   0.00471   1.85051
   Y18       -1.11789   0.00004   0.00001   0.00468   0.00795  -1.10994
   Z18       -4.99573   0.00133   0.00001  -0.00519  -0.00438  -5.00011
   X19        0.15695   0.00188   0.00002   0.05604   0.05599   0.21294
   Y19       -2.03546   0.00186  -0.00006  -0.04176  -0.03850  -2.07396
   Z19        5.69590  -0.00151   0.00001  -0.00372  -0.00287   5.69303
   X20        0.55251  -0.00096   0.00000  -0.04163  -0.04160   0.51091
   Y20        0.77381  -0.00110  -0.00006  -0.01568  -0.01243   0.76138
   Z20        5.09277   0.00358  -0.00001   0.03951   0.04034   5.13311
   X21       -4.86220   0.00104  -0.00003  -0.01951  -0.01964  -4.88184
   Y21       -0.18617  -0.00060   0.00002   0.01002   0.01358  -0.17258
   Z21        0.84542  -0.00132  -0.00006  -0.03257  -0.03169   0.81373
   X22       -2.95167   0.00183  -0.00001  -0.00094  -0.00124  -2.95292
   Y22       -4.16600   0.00151   0.00001   0.00801   0.01147  -4.15453
   Z22       -0.42910  -0.00008   0.00000   0.00326   0.00417  -0.42493
   X23       -0.94220  -0.00196  -0.00001  -0.00947  -0.00973  -0.95193
   Y23       -3.13469  -0.00038   0.00002   0.02157   0.02496  -3.10973
   Z23       -0.18231  -0.00030   0.00000  -0.01907  -0.01820  -0.20051
   X24       -3.10529  -0.00170  -0.00001   0.01325   0.01284  -3.09245
   Y24       -6.35468  -0.00037   0.00000  -0.01583  -0.01236  -6.36704
   Z24       -1.52650   0.00064   0.00002   0.05577   0.05670  -1.46980
   X25       -4.79766   0.00081   0.00001   0.01178   0.01135  -4.78631
   Y25       -6.98162  -0.00004  -0.00001  -0.02932  -0.02580  -7.00742
   Z25       -1.67630   0.00015   0.00009   0.05517   0.05620  -1.62009
   X26       -5.82228  -0.00061  -0.00002  -0.01645  -0.01651  -5.83879
   Y26        0.57460   0.00039   0.00004   0.01350   0.01712   0.59172
   Z26        2.31636   0.00058  -0.00007  -0.03229  -0.03139   2.28497
   X27       -5.42064   0.00024  -0.00005  -0.02415  -0.02429  -5.44493
   Y27        0.74201  -0.00039  -0.00001   0.00102   0.00456   0.74657
   Z27       -0.74021   0.00044  -0.00008  -0.03378  -0.03289  -0.77311
   X28       -2.98719  -0.00054  -0.00003  -0.02167  -0.02178  -3.00897
   Y28        0.20131   0.00007   0.00005   0.01418   0.01768   0.21899
   Z28        1.08381  -0.00053  -0.00008  -0.03846  -0.03763   1.04618
   X29        1.88936   0.00067   0.00001   0.00579   0.00584   1.89520
   Y29        3.71612   0.00086   0.00001   0.01061   0.01387   3.72999
   Z29       -0.17432  -0.00021   0.00004   0.01432   0.01517  -0.15916
   X30        5.52400  -0.00018   0.00002   0.00112   0.00108   5.52508
   Y30        1.07596  -0.00022   0.00000  -0.00428  -0.00118   1.07478
   Z30        0.62374   0.00019  -0.00001  -0.00838  -0.00766   0.61609
   X31        0.64915   0.00017   0.00000   0.00337   0.00333   0.65248
   Y31        1.77960  -0.00032   0.00001   0.01349   0.01681   1.79640
   Z31       -0.09177   0.00021   0.00005  -0.00133  -0.00044  -0.09221
   X32        0.75151   0.00084   0.00001   0.00643   0.00656   0.75807
   Y32        5.80773  -0.00079   0.00001   0.01998   0.02329   5.83102
   Z32       -0.75222   0.00051   0.00005   0.04122   0.04210  -0.71012
   X33        1.84717   0.00018   0.00001   0.00493   0.00512   1.85229
   Y33        7.24725   0.00018   0.00001   0.02033   0.02359   7.27084
   Z33       -0.77199  -0.00010   0.00004   0.06029   0.06115  -0.71085
   X34        6.66368  -0.00005   0.00004  -0.00297  -0.00297   6.66072
   Y34        0.80401  -0.00002  -0.00001  -0.01209  -0.00905   0.79496
   Z34        2.12458  -0.00013  -0.00003  -0.00802  -0.00734   2.11725
   X35        6.55446  -0.00032  -0.00001   0.00273   0.00262   6.55708
   Y35        0.65852   0.00002   0.00001  -0.00257   0.00050   0.65901
   Z35       -0.92746   0.00025  -0.00003  -0.00622  -0.00554  -0.93300
         Item               Value     Threshold  Converged?
 Maximum Force            0.003581     0.000450     NO 
 RMS     Force            0.000856     0.000300     NO 
 Maximum Displacement     0.061146     0.001800     NO 
 RMS     Displacement     0.020626     0.001200     NO 
 Predicted change in Energy=-4.853220D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 04:33:03 2021, MaxMem=   805306368 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.120491   -1.849996   -0.406516
      2          6           0       -2.827812   -1.562211    0.333620
      3          1           0       -4.930605   -1.299351    0.057128
      4          1           0       -4.377089   -2.901958   -0.326620
      5          1           0       -4.060167   -1.572737   -1.453769
      6          1           0       -2.890356   -1.929426    1.353388
      7          6           0        3.356852    2.840086   -0.616207
      8          6           0        2.478448    1.968623    0.274634
      9          1           0        3.316925    2.514943   -1.653744
     10          1           0        4.384450    2.772636   -0.266496
     11          1           0        3.076369    3.887732   -0.562048
     12          1           0        2.500507    2.361587    1.291276
     13         29           0        1.370121   -0.774983    0.275102
     14         17           0        2.542232   -2.662556    0.629535
     15          8           0        0.606443   -0.474185    2.491295
     16          8           0        1.715611   -0.723692   -2.056323
     17          1           0        2.190032   -1.479383   -2.394225
     18          1           0        0.979248   -0.587357   -2.645945
     19          1           0        0.112684   -1.097492    3.012624
     20          1           0        0.270360    0.402906    2.716326
     21          7           0       -2.583360   -0.091327    0.430607
     22          6           0       -1.562615   -2.198481   -0.224865
     23          8           0       -0.503738   -1.645596   -0.106104
     24          8           0       -1.636454   -3.369291   -0.777783
     25          1           0       -2.532806   -3.708168   -0.857317
     26          1           0       -3.089756    0.313123    1.209154
     27          1           0       -2.881335    0.395070   -0.409111
     28          1           0       -1.592280    0.115885    0.553617
     29          6           0        1.002896    1.973827   -0.084222
     30          7           0        2.923749    0.568751    0.326019
     31          8           0        0.345279    0.950615   -0.048796
     32          8           0        0.401153    3.085642   -0.375778
     33          1           0        0.980189    3.847565   -0.376163
     34          1           0        3.524699    0.420675    1.120398
     35          1           0        3.469857    0.348734   -0.493723
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517115   0.000000
     3  H    1.083724   2.137120   0.000000
     4  H    1.085749   2.151999   1.738387   0.000000
     5  H    1.085012   2.171075   1.764996   1.771364   0.000000
     6  H    2.148674   1.085673   2.497979   2.445122   3.061995
     7  C    8.829014   7.650651   9.288178   9.636845   8.671025
     8  C    7.654528   6.373905   8.100680   8.431041   7.634270
     9  H    8.713404   7.637446   9.246494   9.502732   8.436267
    10  H    9.681031   8.436099  10.171335  10.438832   9.570969
    11  H    9.205461   8.084767   9.560379  10.085106   9.030063
    12  H    8.028545   6.686126   8.375381   8.810438   8.127522
    13  Cu   5.636229   4.271510   6.326264   6.157639   5.754427
    14  Cl   6.791578   5.489599   7.617694   6.989174   7.008533
    15  O    5.712623   4.199222   6.104504   6.218547   6.208671
    16  O    6.168510   5.201695   6.997874   6.697590   5.868864
    17  H    6.626541   5.711984   7.532929   7.030348   6.321247
    18  H    5.711098   4.931719   6.537576   6.279092   5.271429
    19  H    5.493319   4.004940   5.848972   5.879177   6.130841
    20  H    5.840143   4.374659   6.084328   6.463778   6.328216
    21  N    2.481222   1.494210   2.666152   3.419138   2.815388
    22  C    2.587888   1.522323   3.497328   2.902843   2.852985
    23  O    3.634959   2.366776   4.443386   4.077980   3.803905
    24  O    2.935394   2.433123   3.979090   2.816563   3.091754
    25  H    2.485311   2.471941   3.519666   2.081585   2.692332
    26  H    2.889963   2.086157   2.704803   3.788479   3.404310
    27  H    2.564339   2.094150   2.699620   3.621392   2.520559
    28  H    3.343410   2.095458   3.659755   4.199685   3.601598
    29  C    6.401139   5.229959   6.777912   7.264728   6.331538
    30  N    7.483866   6.133637   8.077931   8.110117   7.518556
    31  O    5.283416   4.065593   5.736594   6.100842   5.267751
    32  O    6.693783   5.703683   6.916879   7.660638   6.539567
    33  H    7.647225   6.653596   7.849584   8.617363   7.479712
    34  H    8.120120   6.701138   8.693745   8.693217   8.254103
    35  H    7.902873   6.633012   8.578309   8.495263   7.830390
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.102787   0.000000
     8  C    6.721797   1.524676   0.000000
     9  H    8.205218   1.088024   2.172590   0.000000
    10  H    8.812277   1.087569   2.138248   1.769314   0.000000
    11  H    8.550441   1.085894   2.177275   1.770372   1.744094
    12  H    6.890432   2.144942   1.090169   3.059934   2.478883
    13  Cu   4.543909   4.220220   2.959014   4.281834   4.686695
    14  Cl   5.529418   5.700399   4.645196   5.711392   5.808438
    15  O    3.954765   5.310905   3.792796   5.784717   5.693909
    16  O    5.856181   4.179488   3.641955   3.635248   4.748736
    17  H    6.329099   4.814626   4.369752   4.215784   5.236637
    18  H    5.724478   4.638987   4.160579   4.009172   5.342915
    19  H    3.530359   6.260795   4.742835   6.715045   6.631629
    20  H    4.157824   5.154808   3.645405   5.730598   5.607012
    21  N    2.079514   6.706349   5.467140   6.778681   7.565621
    22  C    2.079945   7.052763   5.826186   6.933106   7.751215
    23  O    2.811872   5.940177   4.701167   5.856854   6.590970
    24  O    2.861358   7.969666   6.821534   7.741284   8.616031
    25  H    2.859892   8.810553   7.656366   8.577923   9.497281
    26  H    2.256012   7.160742   5.883783   7.354573   8.005655
    27  H    2.917151   6.703430   5.627686   6.667938   7.646228
    28  H    2.551065   5.769200   4.481216   5.893065   6.591830
    29  C    5.697325   2.564083   1.518571   2.847971   3.479401
    30  N    6.410943   2.496864   1.469889   2.803874   2.709582
    31  O    4.553031   3.600226   2.385656   3.722050   4.436447
    32  O    6.242993   2.975611   2.446614   3.234289   3.997071
    33  H    7.165619   2.592519   2.489726   2.977990   3.571623
    34  H    6.835949   2.982871   2.050879   3.482096   2.862581
    35  H    7.003867   2.496920   2.048732   2.462010   2.600656
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.468916   0.000000
    13  Cu   5.035178   3.485463   0.000000
    14  Cl   6.679180   5.067707   2.249978   0.000000
    15  O    5.869392   3.615125   2.363302   3.464448   0.000000
    16  O    5.034853   4.619678   2.357442   3.414136   4.687573
    17  H    5.740068   5.332200   2.879885   3.266047   5.233210
    18  H    5.363485   5.149001   2.953049   4.180686   5.151993
    19  H    6.812794   4.542022   3.029717   3.745830   0.950838
    20  H    5.546659   3.292530   2.925144   4.348926   0.965857
    21  N    6.989335   5.709924   4.015168   5.737811   3.816786
    22  C    7.660017   6.293001   3.298069   4.218428   3.880146
    23  O    6.606268   5.199584   2.101103   3.294436   3.057971
    24  O    8.655728   7.364674   4.108345   4.465584   4.909083
    25  H    9.447102   8.172675   5.011865   5.390737   5.614867
    26  H    7.344119   5.954325   4.684755   6.396085   3.990692
    27  H    6.907700   5.976850   4.462292   6.312127   4.618718
    28  H    6.104738   4.726333   3.105968   4.981936   2.989509
    29  C    2.861930   2.070070   2.796412   4.937109   3.575363
    30  N    3.439126   2.079691   2.054744   3.267878   3.338569
    31  O    4.043382   2.903729   2.032954   4.282726   2.924094
    32  O    2.799077   2.776799   4.033233   6.215839   4.575437
    33  H    2.104789   2.701823   4.684457   6.770013   5.199955
    34  H    3.879705   2.201207   2.605059   3.272996   3.346095
    35  H    3.561461   2.859622   2.502543   3.345156   4.217425
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954108   0.000000
    18  H    0.953138   1.524818   0.000000
    19  H    5.329477   5.804759   5.747223   0.000000
    20  H    5.112352   5.774589   5.498826   1.537481   0.000000
    21  N    5.006581   5.717661   4.733222   3.866242   3.689511
    22  C    4.034354   4.393813   3.862437   3.807905   4.333315
    23  O    3.094959   3.538294   3.125686   3.225966   3.572352
    24  O    4.457601   4.563621   4.251010   4.752656   5.483995
    25  H    5.328580   5.443783   5.027244   5.365696   6.126140
    26  H    5.901684   6.638793   5.677098   3.936745   3.683749
    27  H    5.009676   5.759602   4.568664   4.785412   4.438649
    28  H    4.296373   5.053765   4.164673   3.228917   2.868644
    29  C    3.416687   4.320887   3.622519   4.451508   3.293549
    30  N    2.967416   3.483234   3.735002   4.230401   3.575128
    31  O    2.951488   3.848252   3.084228   3.690682   2.819839
    32  O    4.366126   5.302233   4.356464   5.391019   4.095764
    33  H    4.925461   5.823458   4.982012   6.057230   4.683270
    34  H    3.830657   4.212378   4.656264   4.186549   3.624641
    35  H    2.582478   2.931189   3.422201   5.065239   4.532563
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.431390   0.000000
    23  O    2.651157   1.200419   0.000000
    24  O    3.619652   1.296907   2.169176   0.000000
    25  H    3.839641   1.902741   2.989255   0.961566   0.000000
    26  H    1.012992   3.270584   3.500567   4.429467   4.555357
    27  H    1.015135   2.915386   3.147872   3.981967   4.142333
    28  H    1.019954   2.441967   2.173240   3.731090   4.183145
    29  C    4.170268   4.899977   3.920541   5.999675   6.736759
    30  N    5.547512   5.299859   4.103380   6.125521   7.033229
    31  O    3.145218   3.686172   2.732110   4.808355   5.535462
    32  O    4.432912   5.639248   4.824538   6.780827   7.415919
    33  H    5.372581   6.560748   5.696472   7.687076   8.346361
    34  H    6.168172   5.877966   4.690639   6.678656   7.592896
    35  H    6.139175   5.646802   4.462854   6.322881   7.254146
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633688   0.000000
    28  H    1.646531   1.632928   0.000000
    29  C    4.602233   4.205387   3.254800   0.000000
    30  N    6.083380   5.854023   4.544382   2.414997   0.000000
    31  O    3.713259   3.293857   2.194040   1.216830   2.633403
    32  O    4.731312   4.244410   3.695539   1.297395   3.631907
    33  H    5.618716   5.179979   4.626827   1.896481   3.875706
    34  H    6.615925   6.586147   5.157288   3.197324   1.007029
    35  H    6.777136   6.351925   5.174589   2.982367   1.009266
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160643   0.000000
    33  H    2.983722   0.956979   0.000000
    34  H    3.428785   4.370027   4.523030   0.000000
    35  H    3.212975   4.113578   4.295821   1.616654   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.04D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.611231   -1.469554   -0.353315
      2          6           0        3.378434   -0.923151    0.341880
      3          1           0        4.968907   -2.341590    0.181548
      4          1           0        5.415454   -0.740569   -0.327683
      5          1           0        4.408854   -1.746202   -1.382762
      6          1           0        3.633404   -0.575784    1.338380
      7          6           0       -4.208125   -1.153603   -0.619096
      8          6           0       -2.994560   -0.858778    0.255535
      9          1           0       -3.988421   -0.989420   -1.671983
     10          1           0       -5.020462   -0.493883   -0.322981
     11          1           0       -4.566585   -2.169963   -0.486124
     12          1           0       -3.237624   -1.090505    1.292690
     13         29           0       -0.533530    0.779741    0.135750
     14         17           0       -0.440195    3.020587    0.315463
     15          8           0       -0.079573    0.276955    2.399890
     16          8           0       -0.839834    0.748693   -2.201502
     17          1           0       -0.805076    1.611118   -2.608118
     18          1           0       -0.306113    0.176874   -2.746147
     19          1           0        0.677670    0.554244    2.903661
     20          1           0       -0.296624   -0.616697    2.695107
     21          7           0        2.347697   -1.990253    0.519469
     22          6           0        2.693271    0.267419   -0.314293
     23          8           0        1.506511    0.415485   -0.210921
     24          8           0        3.415603    1.147311   -0.935575
     25          1           0        4.347400    0.917210   -0.994035
     26          1           0        2.535656   -2.546697    1.344813
     27          1           0        2.322882   -2.624050   -0.273112
     28          1           0        1.411630   -1.595097    0.608549
     29          6           0       -1.776985   -1.719341   -0.032561
     30          7           0       -2.574282    0.548567    0.197914
     31          8           0       -0.657435   -1.242602   -0.030614
     32          8           0       -1.904929   -2.995973   -0.225113
     33          1           0       -2.812510   -3.298787   -0.204847
     34          1           0       -2.990205    1.070105    0.952310
     35          1           0       -2.898787    0.972113   -0.658780
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4993672      0.2810185      0.2181992
 Leave Link  202 at Wed Mar 10 04:33:04 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.6279129036 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2686
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.44D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.37%
 GePol: Cavity surface area                          =    354.871 Ang**2
 GePol: Cavity volume                                =    367.681 Ang**3
 Leave Link  301 at Wed Mar 10 04:33:04 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.85D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 04:33:07 2021, MaxMem=   805306368 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 04:33:08 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000037    0.000133    0.000387 Ang=  -0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77526904784    
 Leave Link  401 at Wed Mar 10 04:33:31 2021, MaxMem=   805306368 cpu:        46.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21643788.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   2684.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.53D-15 for   1923   1113.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2684.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.74D-11 for   2141   1987.
 E= -2901.18821684915    
 DIIS: error= 7.64D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18821684915     IErMin= 1 ErrMin= 7.64D-04
 ErrMax= 7.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 3.64D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=2.25D-04 MaxDP=1.63D-02              OVMax= 5.23D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.22D-04    CP:  1.00D+00
 E= -2901.18938177250     Delta-E=       -0.001164923347 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18938177250     IErMin= 2 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 3.64D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com: -0.933D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.931D-01 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.13D-05 MaxDP=4.00D-03 DE=-1.16D-03 OVMax= 1.93D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.52D-05    CP:  1.00D+00  1.08D+00
 E= -2901.18942391347     Delta-E=       -0.000042140970 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18942391347     IErMin= 2 ErrMin= 1.40D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-05 BMatP= 1.27D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com: -0.675D-01 0.507D+00 0.561D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.674D-01 0.506D+00 0.561D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.79D-06 MaxDP=9.74D-04 DE=-4.21D-05 OVMax= 8.23D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.91D-06    CP:  1.00D+00  1.08D+00  8.52D-01
 E= -2901.18943674964     Delta-E=       -0.000012836173 Rises=F Damp=F
 DIIS: error= 2.81D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18943674964     IErMin= 4 ErrMin= 2.81D-05
 ErrMax= 2.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 7.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-02-0.369D-01 0.117D+00 0.922D+00
 Coeff:     -0.229D-02-0.369D-01 0.117D+00 0.922D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.66D-06 MaxDP=4.65D-04 DE=-1.28D-05 OVMax= 4.09D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.71D-06    CP:  1.00D+00  1.08D+00  9.45D-01  1.06D+00
 E= -2901.18943766702     Delta-E=       -0.000000917373 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18943766702     IErMin= 5 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 2.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-02-0.414D-01 0.792D-02 0.312D+00 0.719D+00
 Coeff:      0.296D-02-0.414D-01 0.792D-02 0.312D+00 0.719D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.12D-04 DE=-9.17D-07 OVMax= 1.30D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.45D-07    CP:  1.00D+00  1.08D+00  9.59D-01  1.10D+00  1.01D+00
 E= -2901.18943778899     Delta-E=       -0.000000121976 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18943778899     IErMin= 6 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 3.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-02-0.137D-01-0.167D-01-0.782D-02 0.359D+00 0.678D+00
 Coeff:      0.183D-02-0.137D-01-0.167D-01-0.782D-02 0.359D+00 0.678D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.74D-07 MaxDP=1.30D-04 DE=-1.22D-07 OVMax= 1.11D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.94D-07    CP:  1.00D+00  1.08D+00  9.67D-01  1.11D+00  1.12D+00
                    CP:  1.13D+00
 E= -2901.18943784780     Delta-E=       -0.000000058806 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18943784780     IErMin= 7 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-03 0.514D-02-0.619D-02-0.683D-01-0.528D-01 0.201D+00
 Coeff-Com:  0.922D+00
 Coeff:     -0.146D-03 0.514D-02-0.619D-02-0.683D-01-0.528D-01 0.201D+00
 Coeff:      0.922D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.85D-07 MaxDP=4.13D-05 DE=-5.88D-08 OVMax= 1.37D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  1.00D+00  1.08D+00  9.67D-01  1.12D+00  1.18D+00
                    CP:  1.30D+00  1.24D+00
 E= -2901.18943789120     Delta-E=       -0.000000043398 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18943789120     IErMin= 8 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 3.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-03 0.581D-02 0.160D-02-0.273D-01-0.114D+00-0.979D-01
 Coeff-Com:  0.391D+00 0.842D+00
 Coeff:     -0.534D-03 0.581D-02 0.160D-02-0.273D-01-0.114D+00-0.979D-01
 Coeff:      0.391D+00 0.842D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.94D-07 MaxDP=3.96D-05 DE=-4.34D-08 OVMax= 1.32D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.08D+00  9.68D-01  1.12D+00  1.20D+00
                    CP:  1.43D+00  1.47D+00  1.55D+00
 E= -2901.18943792602     Delta-E=       -0.000000034819 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18943792602     IErMin= 9 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 2.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-03-0.499D-03 0.495D-02 0.317D-01-0.237D-01-0.180D+00
 Coeff-Com: -0.399D+00 0.355D+00 0.121D+01
 Coeff:     -0.166D-03-0.499D-03 0.495D-02 0.317D-01-0.237D-01-0.180D+00
 Coeff:     -0.399D+00 0.355D+00 0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.26D-07 MaxDP=6.36D-05 DE=-3.48D-08 OVMax= 2.12D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  1.00D+00  1.08D+00  9.69D-01  1.12D+00  1.22D+00
                    CP:  1.53D+00  1.84D+00  2.53D+00  2.28D+00
 E= -2901.18943797455     Delta-E=       -0.000000048534 Rises=F Damp=F
 DIIS: error= 8.55D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18943797455     IErMin=10 ErrMin= 8.55D-06
 ErrMax= 8.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-02-0.140D-01 0.745D-03 0.933D-01 0.241D+00 0.485D-01
 Coeff-Com: -0.127D+01-0.151D+01 0.111D+01 0.229D+01
 Coeff:      0.108D-02-0.140D-01 0.745D-03 0.933D-01 0.241D+00 0.485D-01
 Coeff:     -0.127D+01-0.151D+01 0.111D+01 0.229D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=2.01D-04 DE=-4.85D-08 OVMax= 6.69D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.00D-06    CP:  1.00D+00  1.08D+00  9.71D-01  1.12D+00  1.25D+00
                    CP:  1.81D+00  2.75D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18943807377     Delta-E=       -0.000000099222 Rises=F Damp=F
 DIIS: error= 3.62D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18943807377     IErMin=11 ErrMin= 3.62D-06
 ErrMax= 3.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 1.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-03-0.272D-02-0.215D-02 0.341D-02 0.571D-01 0.929D-01
 Coeff-Com: -0.593D-01-0.490D+00-0.335D+00 0.474D+00 0.126D+01
 Coeff:      0.295D-03-0.272D-02-0.215D-02 0.341D-02 0.571D-01 0.929D-01
 Coeff:     -0.593D-01-0.490D+00-0.335D+00 0.474D+00 0.126D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.24D-07 MaxDP=1.08D-04 DE=-9.92D-08 OVMax= 3.63D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.44D-07    CP:  1.00D+00  1.08D+00  9.71D-01  1.12D+00  1.28D+00
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00
 E= -2901.18943809387     Delta-E=       -0.000000020094 Rises=F Damp=F
 DIIS: error= 9.54D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18943809387     IErMin=12 ErrMin= 9.54D-07
 ErrMax= 9.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-10 BMatP= 2.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-03 0.202D-02-0.117D-02-0.205D-01-0.291D-01 0.288D-01
 Coeff-Com:  0.271D+00 0.107D+00-0.368D+00-0.353D+00 0.585D+00 0.777D+00
 Coeff:     -0.113D-03 0.202D-02-0.117D-02-0.205D-01-0.291D-01 0.288D-01
 Coeff:      0.271D+00 0.107D+00-0.368D+00-0.353D+00 0.585D+00 0.777D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=2.85D-05 DE=-2.01D-08 OVMax= 9.73D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.83D-08    CP:  1.00D+00  1.08D+00  9.72D-01  1.12D+00  1.28D+00
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00  1.27D+00
 E= -2901.18943809539     Delta-E=       -0.000000001528 Rises=F Damp=F
 DIIS: error= 9.81D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18943809539     IErMin=12 ErrMin= 9.54D-07
 ErrMax= 9.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 8.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-04 0.703D-03 0.793D-04-0.388D-02-0.113D-01-0.740D-02
 Coeff-Com:  0.552D-01 0.645D-01-0.241D-02-0.123D+00-0.556D-01 0.108D+00
 Coeff-Com:  0.975D+00
 Coeff:     -0.570D-04 0.703D-03 0.793D-04-0.388D-02-0.113D-01-0.740D-02
 Coeff:      0.552D-01 0.645D-01-0.241D-02-0.123D+00-0.556D-01 0.108D+00
 Coeff:      0.975D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.10D-08 MaxDP=4.42D-06 DE=-1.53D-09 OVMax= 1.71D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  1.00D+00  1.08D+00  9.72D-01  1.12D+00  1.28D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.33D+00  1.21D+00
 E= -2901.18943809568     Delta-E=       -0.000000000281 Rises=F Damp=F
 DIIS: error= 9.18D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18943809568     IErMin=14 ErrMin= 9.18D-07
 ErrMax= 9.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-04-0.493D-03 0.381D-03 0.569D-02 0.694D-02-0.108D-01
 Coeff-Com: -0.744D-01-0.219D-01 0.115D+00 0.887D-01-0.195D+00-0.228D+00
 Coeff-Com:  0.166D+00 0.115D+01
 Coeff:      0.238D-04-0.493D-03 0.381D-03 0.569D-02 0.694D-02-0.108D-01
 Coeff:     -0.744D-01-0.219D-01 0.115D+00 0.887D-01-0.195D+00-0.228D+00
 Coeff:      0.166D+00 0.115D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.08D-08 MaxDP=3.67D-06 DE=-2.81D-10 OVMax= 1.03D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.00D+00  1.08D+00  9.72D-01  1.12D+00  1.28D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.36D+00  1.34D+00  1.81D+00
 E= -2901.18943809589     Delta-E=       -0.000000000210 Rises=F Damp=F
 DIIS: error= 8.02D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18943809589     IErMin=15 ErrMin= 8.02D-07
 ErrMax= 8.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.477D-04-0.609D-03-0.394D-04 0.349D-02 0.917D-02 0.484D-02
 Coeff-Com: -0.469D-01-0.531D-01 0.897D-02 0.100D+00 0.389D-01-0.104D+00
 Coeff-Com: -0.792D+00 0.347D-01 0.180D+01
 Coeff:      0.477D-04-0.609D-03-0.394D-04 0.349D-02 0.917D-02 0.484D-02
 Coeff:     -0.469D-01-0.531D-01 0.897D-02 0.100D+00 0.389D-01-0.104D+00
 Coeff:     -0.792D+00 0.347D-01 0.180D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.98D-08 MaxDP=7.13D-06 DE=-2.10D-10 OVMax= 1.63D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  1.08D+00  9.72D-01  1.12D+00  1.28D+00
                    CP:  1.97D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.38D+00  1.54D+00  3.00D+00  2.61D+00
 E= -2901.18943809624     Delta-E=       -0.000000000355 Rises=F Damp=F
 DIIS: error= 5.75D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18943809624     IErMin=16 ErrMin= 5.75D-07
 ErrMax= 5.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-11 BMatP= 7.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-04 0.401D-03-0.352D-03-0.488D-02-0.549D-02 0.103D-01
 Coeff-Com:  0.648D-01 0.156D-01-0.104D+00-0.766D-01 0.187D+00 0.199D+00
 Coeff-Com: -0.223D+00-0.111D+01 0.192D+00 0.186D+01
 Coeff:     -0.176D-04 0.401D-03-0.352D-03-0.488D-02-0.549D-02 0.103D-01
 Coeff:      0.648D-01 0.156D-01-0.104D+00-0.766D-01 0.187D+00 0.199D+00
 Coeff:     -0.223D+00-0.111D+01 0.192D+00 0.186D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.65D-08 MaxDP=9.91D-06 DE=-3.55D-10 OVMax= 2.30D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.83D-08    CP:  1.00D+00  1.08D+00  9.72D-01  1.12D+00  1.28D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.41D+00  1.78D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2901.18943809655     Delta-E=       -0.000000000307 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18943809655     IErMin=17 ErrMin= 2.49D-07
 ErrMax= 2.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 4.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-04 0.349D-03-0.934D-04-0.267D-02-0.496D-02 0.158D-02
 Coeff-Com:  0.331D-01 0.279D-01-0.381D-01-0.526D-01 0.333D-01 0.920D-01
 Coeff-Com:  0.263D+00-0.304D+00-0.665D+00 0.495D+00 0.112D+01
 Coeff:     -0.232D-04 0.349D-03-0.934D-04-0.267D-02-0.496D-02 0.158D-02
 Coeff:      0.331D-01 0.279D-01-0.381D-01-0.526D-01 0.333D-01 0.920D-01
 Coeff:      0.263D+00-0.304D+00-0.665D+00 0.495D+00 0.112D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.08D-08 MaxDP=4.57D-06 DE=-3.07D-10 OVMax= 1.06D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.08D+00  9.72D-01  1.12D+00  1.28D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.42D+00  1.85D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.47D+00
 E= -2901.18943809662     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18943809662     IErMin=18 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 1.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.465D-05-0.144D-03 0.160D-03 0.207D-02 0.201D-02-0.499D-02
 Coeff-Com: -0.291D-01-0.837D-03 0.465D-01 0.320D-01-0.961D-01-0.913D-01
 Coeff-Com:  0.188D+00 0.536D+00-0.251D+00-0.905D+00 0.217D+00 0.135D+01
 Coeff:      0.465D-05-0.144D-03 0.160D-03 0.207D-02 0.201D-02-0.499D-02
 Coeff:     -0.291D-01-0.837D-03 0.465D-01 0.320D-01-0.961D-01-0.913D-01
 Coeff:      0.188D+00 0.536D+00-0.251D+00-0.905D+00 0.217D+00 0.135D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.22D-08 MaxDP=3.06D-06 DE=-6.91D-11 OVMax= 6.95D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.23D-09    CP:  1.00D+00  1.08D+00  9.72D-01  1.12D+00  1.28D+00
                    CP:  1.98D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.43D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.77D+00  1.78D+00
 E= -2901.18943809664     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 8.82D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18943809664     IErMin=19 ErrMin= 8.82D-08
 ErrMax= 8.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 5.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.599D-05-0.999D-04 0.434D-04 0.869D-03 0.131D-02-0.111D-02
 Coeff-Com: -0.102D-01-0.686D-02 0.150D-01 0.137D-01-0.168D-01-0.310D-01
 Coeff-Com: -0.456D-01 0.115D+00 0.142D+00-0.194D+00-0.257D+00 0.125D+00
 Coeff-Com:  0.115D+01
 Coeff:      0.599D-05-0.999D-04 0.434D-04 0.869D-03 0.131D-02-0.111D-02
 Coeff:     -0.102D-01-0.686D-02 0.150D-01 0.137D-01-0.168D-01-0.310D-01
 Coeff:     -0.456D-01 0.115D+00 0.142D+00-0.194D+00-0.257D+00 0.125D+00
 Coeff:      0.115D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.74D-09 MaxDP=8.22D-07 DE=-2.64D-11 OVMax= 2.39D-06

 Error on total polarization charges =  0.01211
 SCF Done:  E(UBHandHLYP) =  -2901.18943810     A.U. after   19 cycles
            NFock= 19  Conv=0.77D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896855282663D+03 PE=-1.078685237561D+04 EE= 3.022179741945D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 05:19:50 2021, MaxMem=   805306368 cpu:      5556.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 05:20:09 2021, MaxMem=   805306368 cpu:        35.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 05:20:09 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 05:24:57 2021, MaxMem=   805306368 cpu:       574.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.88475298D+00-7.50780508D+00 7.48191297D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000129663   -0.000381175    0.000294501
      2        6          -0.000023271   -0.000263987    0.000042251
      3        1           0.000245795   -0.000473507   -0.000279153
      4        1           0.000311437    0.001129663   -0.000209242
      5        1           0.000235655   -0.000091299    0.000534773
      6        1          -0.000637180    0.000168994    0.000147940
      7        6           0.001125279   -0.000179162   -0.000053456
      8        6           0.000307439    0.001182536    0.000997956
      9        1          -0.000277464    0.000703098    0.002416285
     10        1          -0.002928304   -0.000135250   -0.000926694
     11        1           0.000195289   -0.000929842   -0.000433380
     12        1           0.000151434   -0.000256610   -0.001455404
     13       29          -0.000103477   -0.000259809   -0.000286043
     14       17          -0.000120629    0.000043543    0.000076758
     15        8          -0.001837149    0.015159902   -0.002805338
     16        8           0.000519752   -0.000257987    0.001387223
     17        1          -0.000204152   -0.000379397   -0.000288669
     18        1          -0.000533013    0.000168545   -0.000959100
     19        1          -0.001336830   -0.002285413    0.001786176
     20        1           0.003755940   -0.012453431    0.000295403
     21        7           0.000840052   -0.001022131   -0.000577358
     22        6          -0.000488576    0.000540026   -0.000161915
     23        8           0.001268626    0.001760429    0.000334937
     24        8          -0.005033100   -0.003053275   -0.000754962
     25        1           0.003919422    0.001215771    0.000541002
     26        1          -0.000727224    0.000385469    0.000435625
     27        1          -0.000161903   -0.000102952   -0.000283857
     28        1           0.000262434    0.000385429   -0.000536592
     29        6           0.001013386    0.002145747   -0.000379046
     30        7          -0.000731472    0.000122825    0.000415728
     31        8          -0.000484473   -0.001171660    0.000314683
     32        8           0.000761343   -0.001558659    0.000652387
     33        1           0.000520021    0.000375272   -0.000247793
     34        1           0.000250521   -0.000025820    0.000277580
     35        1          -0.000185270   -0.000205884   -0.000313206
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015159902 RMS     0.002234122
 Leave Link  716 at Wed Mar 10 05:24:58 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  47 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   37   39   38   41   40
                                                         43   42   45   44   46

                                                         47
 ITU=  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  1  0 -1  0  0  1
 ITU=  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1  0
 ITU= -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00791  -0.00329   0.00077   0.00130   0.00159
     Eigenvalues ---    0.00226   0.00237   0.00273   0.00306   0.00372
     Eigenvalues ---    0.00387   0.00431   0.00477   0.00516   0.00571
     Eigenvalues ---    0.00606   0.00732   0.00812   0.00986   0.01173
     Eigenvalues ---    0.01378   0.01493   0.01539   0.01728   0.01797
     Eigenvalues ---    0.01993   0.02340   0.02818   0.02926   0.03139
     Eigenvalues ---    0.03865   0.04206   0.04694   0.04821   0.05042
     Eigenvalues ---    0.05306   0.05536   0.05658   0.05998   0.06683
     Eigenvalues ---    0.07089   0.07201   0.07494   0.08453   0.08610
     Eigenvalues ---    0.08685   0.08846   0.09715   0.10042   0.11250
     Eigenvalues ---    0.11451   0.12098   0.12711   0.13416   0.14849
     Eigenvalues ---    0.15502   0.16295   0.17009   0.17319   0.17806
     Eigenvalues ---    0.18460   0.21871   0.22334   0.22722   0.24747
     Eigenvalues ---    0.26347   0.28619   0.28775   0.31850   0.31975
     Eigenvalues ---    0.34206   0.34950   0.48690   0.52598   0.53716
     Eigenvalues ---    0.54649   0.72176   0.73518   0.80029   0.81669
     Eigenvalues ---    0.83677   0.86979   0.88383   0.90714   0.93663
     Eigenvalues ---    0.94596   0.96799   0.99779   0.99939   1.11715
     Eigenvalues ---    1.14587   1.16201   1.22842   1.24925   1.31478
     Eigenvalues ---    1.33203   1.62975   1.92769   1.99321
 Eigenvalue     1 is  -7.91D-03 should be greater than     0.000000 Eigenvector:
                          Z33       Z25       X19       Y19       Z32
   1                    0.27841   0.24404   0.24365  -0.21039   0.20551
                          X27       Z24       Z28       Z10       X25
   1                   -0.19894   0.18762  -0.18311  -0.17168   0.16846
 Eigenvalue     2 is  -3.29D-03 should be greater than     0.000000 Eigenvector:
                          X20       Y3        X15       Z4        Z31
   1                    0.39510  -0.24351   0.22223  -0.20234   0.19618
                          Z27       Z26       Z28       Y17       Y5
   1                   -0.19016  -0.18882  -0.18664   0.18210   0.17365
 RFO step:  Lambda=-8.16927958D-03 EMin=-7.91372168D-03
 I=     1 Eig=   -7.91D-03 Dot1=  7.52D-04
 I=     1 Stepn=  5.30D-01 RXN=   5.30D-01 EDone=F
 I=     2 Eig=   -3.29D-03 Dot1=  8.33D-05
 I=     2 Stepn=  2.65D-01 RXN=   5.93D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  8.36D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.93D-01 in eigenvector direction(s).  Step.Grad= -3.78D-05.
 Quartic linear search produced a step of -0.38501.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.358
 TrRot= -0.001118  0.002519  0.002644  1.817548 -0.000397 -1.817755
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.78660   0.00013   0.00113  -0.00526  -0.00605  -7.79265
    Y1       -3.49598  -0.00038   0.00636  -0.02084  -0.01005  -3.50603
    Z1       -0.76820   0.00029   0.00338  -0.01363  -0.00820  -0.77640
    X2       -5.34379  -0.00002   0.00247  -0.01143  -0.01063  -5.35442
    Y2       -2.95215  -0.00026  -0.00459   0.00131   0.00011  -2.95204
    Z2        0.63045   0.00004   0.00581  -0.01274  -0.00490   0.62555
    X3       -9.31749   0.00025   0.00327  -0.01791  -0.01627  -9.33376
    Y3       -2.45542  -0.00047   0.00607  -0.04159  -0.03112  -2.48654
    Z3        0.10796  -0.00028   0.00785  -0.01265  -0.00221   0.10575
    X4       -8.27150   0.00031  -0.00280   0.01407   0.00895  -8.26255
    Y4       -5.48391   0.00113   0.00688  -0.02472  -0.01336  -5.49727
    Z4       -0.61722  -0.00021  -0.00591  -0.02240  -0.02698  -0.64420
    X5       -7.67260   0.00024   0.00187  -0.00722  -0.00735  -7.67995
    Y5       -2.97204  -0.00009   0.01447  -0.01456   0.00507  -2.96697
    Z5       -2.74723   0.00053   0.00511  -0.00968  -0.00233  -2.74956
    X6       -5.46198  -0.00064  -0.00022  -0.01203  -0.01388  -5.47586
    Y6       -3.64609   0.00017  -0.00896   0.01995   0.01366  -3.63242
    Z6        2.55753   0.00015   0.00437  -0.00555   0.00059   2.55812
    X7        6.34353   0.00113  -0.00209   0.00686   0.00465   6.34818
    Y7        5.36699  -0.00018   0.00124  -0.00659  -0.00369   5.36330
    Z7       -1.16446  -0.00005   0.00379  -0.02273  -0.01484  -1.17931
    X8        4.68359   0.00031  -0.00349   0.01340   0.00961   4.69320
    Y8        3.72016   0.00118  -0.00063   0.00615   0.00687   3.72702
    Z8        0.51898   0.00100   0.00018   0.00034   0.00414   0.52313
    X9        6.26808  -0.00028   0.01252  -0.02416  -0.01209   6.25599
    Y9        4.75255   0.00070  -0.00614  -0.00075  -0.00445   4.74810
    Z9       -3.12512   0.00242   0.00635  -0.02312  -0.01290  -3.13803
   X10        8.28541  -0.00293  -0.00723   0.01252   0.00520   8.29061
   Y10        5.23952  -0.00014   0.01363  -0.02331  -0.00867   5.23086
   Z10       -0.50360  -0.00093   0.01494  -0.04743  -0.02864  -0.53224
   X11        5.81350   0.00020  -0.01092   0.02520   0.01457   5.82807
   Y11        7.34675  -0.00093  -0.00131  -0.00200  -0.00158   7.34517
   Z11       -1.06212  -0.00043  -0.00869  -0.01052  -0.01430  -1.07642
   X12        4.72527   0.00015  -0.00960   0.03117   0.02161   4.74688
   Y12        4.46275  -0.00026  -0.00041   0.01806   0.01825   4.48100
   Z12        2.44016  -0.00146   0.00012  -0.00315   0.00088   2.44104
   X13        2.58915  -0.00010   0.00196  -0.00805  -0.00746   2.58169
   Y13       -1.46451  -0.00026  -0.00548   0.00734   0.00365  -1.46086
   Z13        0.51987  -0.00029   0.00019   0.00158   0.00360   0.52347
   X14        4.80412  -0.00012   0.00338  -0.02221  -0.02087   4.78325
   Y14       -5.03150   0.00004  -0.00419  -0.00466  -0.00777  -5.03928
   Z14        1.18965   0.00008   0.00068  -0.01102  -0.01010   1.17955
   X15        1.14601  -0.00184  -0.00687   0.03601   0.02830   1.17431
   Y15       -0.89608   0.01516   0.00368  -0.00264   0.00150  -0.89458
   Z15        4.70787  -0.00281  -0.00517   0.00993   0.00695   4.71482
   X16        3.24204   0.00052  -0.00033  -0.00339  -0.00550   3.23654
   Y16       -1.36758  -0.00026   0.00135  -0.00528  -0.00058  -1.36816
   Z16       -3.88589   0.00139   0.00461   0.00425   0.01066  -3.87523
   X17        4.13856  -0.00020   0.00606  -0.00798  -0.00406   4.13450
   Y17       -2.79563  -0.00038   0.00731  -0.01294  -0.00224  -2.79786
   Z17       -4.52443  -0.00029  -0.00073   0.01244   0.01287  -4.51156
   X18        1.85051  -0.00053  -0.00181   0.00234  -0.00130   1.84921
   Y18       -1.10994   0.00017  -0.00306   0.00114   0.00214  -1.10780
   Z18       -5.00011  -0.00096   0.00169  -0.00777  -0.00405  -5.00416
   X19        0.21294  -0.00134  -0.02156   0.05901   0.03645   0.24940
   Y19       -2.07396  -0.00229   0.01482  -0.03008  -0.01498  -2.08894
   Z19        5.69303   0.00179   0.00110   0.01379   0.01670   5.70974
   X20        0.51091   0.00376   0.01602   0.02269   0.03824   0.54915
   Y20        0.76138  -0.01245   0.00479  -0.02400  -0.01878   0.74260
   Z20        5.13311   0.00030  -0.01553   0.00565  -0.00700   5.12611
   X21       -4.88184   0.00084   0.00756  -0.02511  -0.01862  -4.90046
   Y21       -0.17258  -0.00102  -0.00523   0.00565   0.00365  -0.16894
   Z21        0.81373  -0.00058   0.01220  -0.03652  -0.02127   0.79246
   X22       -2.95292  -0.00049   0.00048  -0.00244  -0.00399  -2.95690
   Y22       -4.15453   0.00054  -0.00442   0.00096  -0.00016  -4.15469
   Z22       -0.42493  -0.00016  -0.00161   0.00427   0.00400  -0.42093
   X23       -0.95193   0.00127   0.00375  -0.00882  -0.00685  -0.95878
   Y23       -3.10973   0.00176  -0.00961   0.02308   0.01626  -3.09347
   Z23       -0.20051   0.00033   0.00701  -0.00060   0.00796  -0.19255
   X24       -3.09245  -0.00503  -0.00494   0.01541   0.00789  -3.08456
   Y24       -6.36704  -0.00305   0.00476  -0.01864  -0.01017  -6.37720
   Z24       -1.46980  -0.00075  -0.02183   0.03683   0.01549  -1.45431
   X25       -4.78631   0.00392  -0.00437   0.01963   0.01254  -4.77377
   Y25       -7.00742   0.00122   0.00993  -0.02896  -0.01491  -7.02233
   Z25       -1.62009   0.00054  -0.02164   0.04415   0.02292  -1.59718
   X26       -5.83879  -0.00073   0.00636  -0.02108  -0.01550  -5.85429
   Y26        0.59172   0.00039  -0.00659   0.01122   0.00748   0.59920
   Z26        2.28497   0.00044   0.01208  -0.03773  -0.02221   2.26276
   X27       -5.44493  -0.00016   0.00935  -0.04389  -0.03558  -5.48052
   Y27        0.74657  -0.00010  -0.00176  -0.00985  -0.00765   0.73893
   Z27       -0.77311  -0.00028   0.01266  -0.04070  -0.02458  -0.79769
   X28       -3.00897   0.00026   0.00839  -0.02481  -0.01740  -3.02637
   Y28        0.21899   0.00039  -0.00681   0.02200   0.01795   0.23694
   Z28        1.04618  -0.00054   0.01449  -0.05245  -0.03493   1.01125
   X29        1.89520   0.00101  -0.00225   0.00798   0.00537   1.90057
   Y29        3.72999   0.00215  -0.00534   0.01489   0.01173   3.74172
   Z29       -0.15916  -0.00038  -0.00584   0.02088   0.01894  -0.14021
   X30        5.52508  -0.00073  -0.00042   0.00123  -0.00003   5.52506
   Y30        1.07478   0.00012   0.00045   0.00199   0.00358   1.07837
   Z30        0.61609   0.00042   0.00295   0.00571   0.01118   0.62727
   X31        0.65248  -0.00048  -0.00128   0.00309   0.00106   0.65354
   Y31        1.79640  -0.00117  -0.00647   0.01678   0.01272   1.80913
   Z31       -0.09221   0.00031   0.00017   0.01616   0.01960  -0.07261
   X32        0.75807   0.00076  -0.00252   0.00754   0.00504   0.76311
   Y32        5.83102  -0.00156  -0.00897   0.02128   0.01493   5.84595
   Z32       -0.71012   0.00065  -0.01621   0.04483   0.03344  -0.67667
   X33        1.85229   0.00052  -0.00197   0.00980   0.00815   1.86044
   Y33        7.27084   0.00038  -0.00908   0.02037   0.01368   7.28453
   Z33       -0.71085  -0.00025  -0.02354   0.05041   0.03214  -0.67871
   X34        6.66072   0.00025   0.00114   0.00156   0.00196   6.66267
   Y34        0.79496  -0.00003   0.00348   0.00049   0.00430   0.79926
   Z34        2.11725   0.00028   0.00282   0.00492   0.01005   2.12729
   X35        6.55708  -0.00019  -0.00101  -0.00408  -0.00617   6.55091
   Y35        0.65901  -0.00021  -0.00019  -0.00870  -0.00737   0.65164
   Z35       -0.93300  -0.00031   0.00213   0.00293   0.00732  -0.92568
         Item               Value     Threshold  Converged?
 Maximum Force            0.015160     0.000450     NO 
 RMS     Force            0.002234     0.000300     NO 
 Maximum Displacement     0.038241     0.001800     NO 
 RMS     Displacement     0.014712     0.001200     NO 
 Predicted change in Energy=-4.887994D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 05:24:58 2021, MaxMem=   805306368 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.123691   -1.855314   -0.410854
      2          6           0       -2.833438   -1.562153    0.331026
      3          1           0       -4.939213   -1.315819    0.055958
      4          1           0       -4.372353   -2.909029   -0.340898
      5          1           0       -4.064057   -1.570054   -1.455002
      6          1           0       -2.897701   -1.922196    1.353701
      7          6           0        3.359312    2.838134   -0.624061
      8          6           0        2.483533    1.972256    0.276827
      9          1           0        3.310527    2.512587   -1.660572
     10          1           0        4.387200    2.768051   -0.281650
     11          1           0        3.084082    3.886896   -0.569617
     12          1           0        2.511943    2.371243    1.291742
     13         29           0        1.366174   -0.773052    0.277009
     14         17           0        2.531187   -2.666670    0.624191
     15          8           0        0.621418   -0.473392    2.494974
     16          8           0        1.712702   -0.724001   -2.050682
     17          1           0        2.187882   -1.480566   -2.387414
     18          1           0        0.978558   -0.586223   -2.648089
     19          1           0        0.131974   -1.105421    3.021463
     20          1           0        0.290597    0.392968    2.712621
     21          7           0       -2.593214   -0.089397    0.419354
     22          6           0       -1.564724   -2.198567   -0.222749
     23          8           0       -0.507363   -1.636994   -0.101894
     24          8           0       -1.632280   -3.374671   -0.769588
     25          1           0       -2.526172   -3.716059   -0.845190
     26          1           0       -3.097958    0.317083    1.197403
     27          1           0       -2.900164    0.391024   -0.422119
     28          1           0       -1.601487    0.125383    0.535131
     29          6           0        1.005738    1.980035   -0.074198
     30          7           0        2.923735    0.570648    0.331938
     31          8           0        0.345839    0.957349   -0.038422
     32          8           0        0.403821    3.093545   -0.358080
     33          1           0        0.984504    3.854805   -0.359156
     34          1           0        3.525735    0.422949    1.125715
     35          1           0        3.466593    0.344833   -0.489847
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516932   0.000000
     3  H    1.083533   2.137904   0.000000
     4  H    1.084916   2.152631   1.736992   0.000000
     5  H    1.084054   2.168959   1.764521   1.768934   0.000000
     6  H    2.149693   1.086106   2.493913   2.453590   3.061569
     7  C    8.835680   7.656688   9.305014   9.637880   8.673465
     8  C    7.666721   6.384760   8.121415   8.438703   7.643175
     9  H    8.712517   7.636641   9.255344   9.495374   8.431768
    10  H    9.686458   8.441780  10.186950  10.438512   9.571815
    11  H    9.216842   8.094463   9.582946  10.091350   9.036487
    12  H    8.049488   6.705795   8.404839   8.828382   8.143845
    13  Cu   5.637647   4.273445   6.332564   6.154259   5.755213
    14  Cl   6.783584   5.484989   7.612789   6.974884   7.001631
    15  O    5.733202   4.219491   6.130180   6.237969   6.225645
    16  O    6.167041   5.200233   7.002583   6.687721   5.868695
    17  H    6.624438   5.710536   7.536093   7.018933   6.321719
    18  H    5.713909   4.935471   6.547075   6.273022   5.274404
    19  H    5.518499   4.029978   5.878387   5.903172   6.153154
    20  H    5.856348   4.387948   6.109724   6.478446   6.339207
    21  N    2.479933   1.494831   2.672056   3.419598   2.805162
    22  C    2.588729   1.523589   3.499157   2.898534   2.856596
    23  O    3.636063   2.367202   4.446276   4.075948   3.805976
    24  O    2.940114   2.437079   3.981985   2.812223   3.104831
    25  H    2.490600   2.473299   3.520793   2.077015   2.709667
    26  H    2.891008   2.086171   2.712838   3.794503   3.395569
    27  H    2.557963   2.094416   2.701776   3.614455   2.503462
    28  H    3.343585   2.099319   3.667027   4.201522   3.591572
    29  C    6.413601   5.239330   6.798680   7.273097   6.341338
    30  N    7.490210   6.139535   8.090790   8.111336   7.523629
    31  O    5.294004   4.073350   5.753953   6.107512   5.276518
    32  O    6.707634   5.712288   6.939880   7.670921   6.550903
    33  H    7.661709   6.663067   7.873887   8.628192   7.491191
    34  H    8.128054   6.709042   8.707643   8.696714   8.260575
    35  H    7.903120   6.633311   8.585642   8.488751   7.830007
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.106942   0.000000
     8  C    6.729346   1.525888   0.000000
     9  H    8.203368   1.087527   2.174717   0.000000
    10  H    8.817175   1.085685   2.137553   1.768025   0.000000
    11  H    8.557244   1.085641   2.177836   1.769232   1.741510
    12  H    6.906643   2.146235   1.090894   3.061678   2.479840
    13  Cu   4.545374   4.221989   2.963985   4.281373   4.688082
    14  Cl   5.528042   5.704979   4.652157   5.714211   5.813907
    15  O    3.973127   5.309487   3.790625   5.780652   5.691898
    16  O    5.855025   4.175569   3.644350   3.630528   4.740975
    17  H    6.328834   4.809660   4.371221   4.211164   5.227043
    18  H    5.729270   4.635828   4.167242   4.001987   5.335732
    19  H    3.553517   6.265556   4.747100   6.716743   6.634854
    20  H    4.167960   5.150660   3.638161   5.721677   5.602574
    21  N    2.079632   6.715037   5.481249   6.778685   7.575130
    22  C    2.082884   7.055179   5.833844   6.930396   7.752172
    23  O    2.813150   5.937222   4.702720   5.850195   6.587372
    24  O    2.866938   7.970955   6.828216   7.738541   8.614247
    25  H    2.862010   8.811656   7.662441   8.574844   9.495050
    26  H    2.253642   7.167270   5.894073   7.352343   8.013890
    27  H    2.916253   6.723851   5.654469   6.678884   7.666529
    28  H    2.557891   5.771678   4.490551   5.886233   6.596605
    29  C    5.701153   2.564760   1.518933   2.848201   3.478260
    30  N    6.414624   2.499031   1.470143   2.809062   2.710497
    31  O    4.555254   3.600187   2.387291   3.720150   4.435133
    32  O    6.244029   2.978407   2.446548   3.237737   3.997387
    33  H    7.167924   2.596827   2.489087   2.984228   3.572868
    34  H    6.841946   2.987061   2.051134   3.489455   2.867455
    35  H    7.003023   2.499214   2.050049   2.468625   2.600547
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.467631   0.000000
    13  Cu   5.038164   3.497008   0.000000
    14  Cl   6.684316   5.081984   2.250240   0.000000
    15  O    5.870991   3.621298   2.358776   3.457963   0.000000
    16  O    5.033349   4.625054   2.353855   3.405704   4.681527
    17  H    5.737351   5.336444   2.876618   3.254914   5.225506
    18  H    5.363028   5.159472   2.956577   4.176928   5.156682
    19  H    6.821585   4.554491   3.027498   3.733716   0.957188
    20  H    5.548349   3.296491   2.906660   4.329338   0.952572
    21  N    7.001475   5.733972   4.020497   5.739667   3.845713
    22  C    7.665806   6.308413   3.297274   4.208671   3.891204
    23  O    6.605346   5.208109   2.097642   3.289409   3.061345
    24  O    8.661086   7.378293   4.105425   4.447285   4.914666
    25  H    9.452821   8.185618   5.007093   5.370026   5.619512
    26  H    7.354151   5.974903   4.686575   6.396766   4.017748
    27  H    6.932105   6.012445   4.477219   6.320113   4.653836
    28  H    6.109337   4.747279   3.111402   4.988234   3.023379
    29  C    2.863751   2.070625   2.798705   4.940304   3.573185
    30  N    3.440350   2.081572   2.057801   3.274100   3.327072
    31  O    4.045045   2.908684   2.033437   4.283493   2.922508
    32  O    2.803204   2.772690   4.034853   6.218570   4.572779
    33  H    2.110344   2.694344   4.686943   6.774129   5.197228
    34  H    3.881770   2.202542   2.610446   3.284265   3.333670
    35  H    3.563549   2.862124   2.499899   3.344430   4.204006
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954764   0.000000
    18  H    0.956476   1.526521   0.000000
    19  H    5.326429   5.798572   5.755875   0.000000
    20  H    5.095004   5.755013   5.492660   1.538088   0.000000
    21  N    5.004470   5.715958   4.734300   3.902554   3.715927
    22  C    4.032023   4.391282   3.866550   3.820820   4.332974
    23  O    3.091929   3.537289   3.129727   3.232132   3.560755
    24  O    4.456025   4.560552   4.256840   4.757537   5.478899
    25  H    5.326695   5.440422   5.032837   5.369561   6.121790
    26  H    5.897149   6.634950   5.676421   3.972804   3.712673
    27  H    5.017374   5.766580   4.577602   4.826124   4.472980
    28  H    4.288558   5.047738   4.158834   3.271332   2.897075
    29  C    3.423171   4.327145   3.634740   4.457199   3.285813
    30  N    2.969780   3.484800   3.742008   4.223350   3.554243
    31  O    2.957101   3.854130   3.097307   3.696438   2.808881
    32  O    4.376270   5.312585   4.372089   5.396900   4.090860
    33  H    4.935281   5.833363   4.996197   6.062940   4.679918
    34  H    3.833026   4.213703   4.663490   4.177007   3.603511
    35  H    2.579680   2.927105   3.422747   5.054920   4.510551
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.432835   0.000000
    23  O    2.649062   1.203322   0.000000
    24  O    3.623535   1.298775   2.175035   0.000000
    25  H    3.841386   1.901209   2.991754   0.959847   0.000000
    26  H    1.012597   3.270494   3.495393   4.432416   4.556903
    27  H    1.016415   2.920468   3.152919   3.988574   4.145719
    28  H    1.021302   2.444683   2.169995   3.735454   4.185332
    29  C    4.180741   4.908163   3.920859   6.009624   6.746429
    30  N    5.556980   5.303065   4.102966   6.126678   7.032993
    31  O    3.153294   3.693783   2.731775   4.818086   5.544372
    32  O    4.440466   5.648003   4.824302   6.793590   7.429189
    33  H    5.381716   6.569664   5.696640   7.699437   8.359369
    34  H    6.180856   5.882472   4.692150   6.679762   7.592196
    35  H    6.143001   5.643969   4.457631   6.317553   7.247783
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633230   0.000000
    28  H    1.647659   1.635071   0.000000
    29  C    4.606810   4.231085   3.257091   0.000000
    30  N    6.088851   5.875259   4.551613   2.414546   0.000000
    31  O    3.714423   3.317301   2.193902   1.217635   2.632918
    32  O    4.731883   4.268963   3.691757   1.297227   3.631956
    33  H    5.621818   5.205035   4.625547   1.896421   3.876070
    34  H    6.624927   6.609765   5.169694   3.196044   1.007126
    35  H    6.777972   6.367285   5.175343   2.983698   1.010454
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160759   0.000000
    33  H    2.984295   0.957450   0.000000
    34  H    3.428198   4.368076   4.521099   0.000000
    35  H    3.212175   4.117445   4.300901   1.618530   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.99D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.614234   -1.472989   -0.355862
      2          6           0        3.380519   -0.930830    0.340627
      3          1           0        4.980667   -2.339662    0.181398
      4          1           0        5.414084   -0.740184   -0.339143
      5          1           0        4.408573   -1.755193   -1.382136
      6          1           0        3.632318   -0.591344    1.341113
      7          6           0       -4.210863   -1.142472   -0.634557
      8          6           0       -3.003146   -0.852666    0.251876
      9          1           0       -3.982213   -0.982345   -1.685648
     10          1           0       -5.021180   -0.479925   -0.346233
     11          1           0       -4.576070   -2.156305   -0.502713
     12          1           0       -3.256348   -1.086377    1.286921
     13         29           0       -0.530934    0.778282    0.136169
     14         17           0       -0.424885    3.019245    0.310575
     15          8           0       -0.095240    0.284614    2.401183
     16          8           0       -0.834346    0.752377   -2.197905
     17          1           0       -0.797894    1.616317   -2.602691
     18          1           0       -0.303564    0.179606   -2.750219
     19          1           0        0.663239    0.570274    2.910413
     20          1           0       -0.312302   -0.597711    2.687153
     21          7           0        2.350344   -2.001008    0.507891
     22          6           0        2.695148    0.263846   -0.310785
     23          8           0        1.504852    0.405896   -0.205890
     24          8           0        3.417348    1.151451   -0.925114
     25          1           0        4.348208    0.923653   -0.979100
     26          1           0        2.533999   -2.559217    1.332529
     27          1           0        2.336163   -2.634376   -0.286932
     28          1           0        1.410042   -1.610844    0.589503
     29          6           0       -1.786281   -1.717725   -0.027534
     30          7           0       -2.575367    0.552897    0.199729
     31          8           0       -0.664382   -1.244481   -0.023482
     32          8           0       -1.916916   -2.994887   -0.213519
     33          1           0       -2.825986   -3.294837   -0.195300
     34          1           0       -2.992349    1.074713    0.953476
     35          1           0       -2.892289    0.980457   -0.659206
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4995451      0.2806881      0.2179102
 Leave Link  202 at Wed Mar 10 05:24:59 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1966.1227337681 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2680
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     160
 GePol: Fraction of low-weight points (<1% of avg)   =       5.97%
 GePol: Cavity surface area                          =    354.863 Ang**2
 GePol: Cavity volume                                =    367.671 Ang**3
 Leave Link  301 at Wed Mar 10 05:24:59 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.82D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 05:25:03 2021, MaxMem=   805306368 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 05:25:03 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000009    0.000429    0.001039 Ang=   0.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77590811769    
 Leave Link  401 at Wed Mar 10 05:25:27 2021, MaxMem=   805306368 cpu:        46.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21547200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2657.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.67D-15 for   1481   1336.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   2657.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.80D-10 for   1826   1798.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.33D-15 for    304.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.63D-15 for   1925   1025.
 Iteration    2 A^-1*A deviation from unit magnitude is 8.88D-16 for    106.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.91D-16 for   2170    308.
 E= -2901.18923989735    
 DIIS: error= 4.28D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18923989735     IErMin= 1 ErrMin= 4.28D-04
 ErrMax= 4.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 1.30D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.28D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=2.01D-04 MaxDP=2.20D-02              OVMax= 3.08D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.94D-04    CP:  1.00D+00
 E= -2901.18961620608     Delta-E=       -0.000376308730 Rises=F Damp=F
 DIIS: error= 6.97D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18961620608     IErMin= 2 ErrMin= 6.97D-05
 ErrMax= 6.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-05 BMatP= 1.30D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-01 0.105D+01
 Coeff:     -0.547D-01 0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.18D-05 MaxDP=1.23D-03 DE=-3.76D-04 OVMax= 9.00D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  1.00D+00  1.07D+00
 E= -2901.18962925656     Delta-E=       -0.000013050481 Rises=F Damp=F
 DIIS: error= 4.73D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18962925656     IErMin= 3 ErrMin= 4.73D-05
 ErrMax= 4.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 3.94D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.433D-01 0.378D+00 0.665D+00
 Coeff:     -0.433D-01 0.378D+00 0.665D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.02D-06 MaxDP=7.92D-04 DE=-1.31D-05 OVMax= 3.25D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.49D-06    CP:  1.00D+00  1.08D+00  9.13D-01
 E= -2901.18963160783     Delta-E=       -0.000002351269 Rises=F Damp=F
 DIIS: error= 3.76D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18963160783     IErMin= 4 ErrMin= 3.76D-05
 ErrMax= 3.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 1.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-01 0.528D-01 0.317D+00 0.645D+00
 Coeff:     -0.141D-01 0.528D-01 0.317D+00 0.645D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.07D-06 MaxDP=2.42D-04 DE=-2.35D-06 OVMax= 1.68D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.74D-06    CP:  1.00D+00  1.08D+00  9.51D-01  9.42D-01
 E= -2901.18963206587     Delta-E=       -0.000000458039 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18963206587     IErMin= 5 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 2.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-02-0.210D-01 0.717D-01 0.309D+00 0.642D+00
 Coeff:     -0.149D-02-0.210D-01 0.717D-01 0.309D+00 0.642D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.76D-07 MaxDP=6.06D-05 DE=-4.58D-07 OVMax= 1.41D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.26D-07    CP:  1.00D+00  1.08D+00  9.76D-01  9.63D-01  1.09D+00
 E= -2901.18963220574     Delta-E=       -0.000000139872 Rises=F Damp=F
 DIIS: error= 2.15D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18963220574     IErMin= 5 ErrMin= 2.12D-05
 ErrMax= 2.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 4.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-02-0.195D-01-0.252D-01 0.171D-01 0.309D+00 0.717D+00
 Coeff:      0.183D-02-0.195D-01-0.252D-01 0.171D-01 0.309D+00 0.717D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.79D-07 MaxDP=6.34D-05 DE=-1.40D-07 OVMax= 1.56D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.97D-07    CP:  1.00D+00  1.08D+00  9.83D-01  9.92D-01  1.20D+00
                    CP:  1.07D+00
 E= -2901.18963231204     Delta-E=       -0.000000106295 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18963231204     IErMin= 7 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-08 BMatP= 1.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.779D-03 0.387D-03-0.231D-01-0.702D-01-0.715D-01 0.142D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.779D-03 0.387D-03-0.231D-01-0.702D-01-0.715D-01 0.142D+00
 Coeff:      0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.48D-07 MaxDP=6.04D-05 DE=-1.06D-07 OVMax= 2.06D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.85D-07    CP:  1.00D+00  1.08D+00  9.84D-01  9.97D-01  1.33D+00
                    CP:  1.34D+00  1.71D+00
 E= -2901.18963243064     Delta-E=       -0.000000118605 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18963243064     IErMin= 8 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 6.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-02 0.205D-01 0.212D-01-0.332D-01-0.338D+00-0.729D+00
 Coeff-Com:  0.212D+00 0.185D+01
 Coeff:     -0.168D-02 0.205D-01 0.212D-01-0.332D-01-0.338D+00-0.729D+00
 Coeff:      0.212D+00 0.185D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=1.46D-04 DE=-1.19D-07 OVMax= 4.97D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  1.00D+00  1.08D+00  9.84D-01  1.01D+00  1.54D+00
                    CP:  1.97D+00  3.00D+00  2.99D+00
 E= -2901.18963266400     Delta-E=       -0.000000233360 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18963266400     IErMin= 9 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 5.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-02 0.911D-02 0.273D-01 0.420D-01-0.104D+00-0.451D+00
 Coeff-Com: -0.748D+00 0.841D+00 0.138D+01
 Coeff:     -0.138D-02 0.911D-02 0.273D-01 0.420D-01-0.104D+00-0.451D+00
 Coeff:     -0.748D+00 0.841D+00 0.138D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=1.72D-04 DE=-2.33D-07 OVMax= 5.80D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.00D+00  1.08D+00  9.86D-01  1.01D+00  1.72D+00
                    CP:  2.69D+00  3.00D+00  3.00D+00  2.93D+00
 E= -2901.18963285309     Delta-E=       -0.000000189085 Rises=F Damp=F
 DIIS: error= 8.48D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18963285309     IErMin=10 ErrMin= 8.48D-06
 ErrMax= 8.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 3.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.877D-03-0.168D-01-0.473D-02 0.683D-01 0.302D+00 0.494D+00
 Coeff-Com: -0.750D+00-0.150D+01 0.100D+01 0.140D+01
 Coeff:      0.877D-03-0.168D-01-0.473D-02 0.683D-01 0.302D+00 0.494D+00
 Coeff:     -0.750D+00-0.150D+01 0.100D+01 0.140D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.23D-04 DE=-1.89D-07 OVMax= 7.47D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.00D+00  1.08D+00  9.84D-01  1.02D+00  1.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2901.18963296739     Delta-E=       -0.000000114308 Rises=F Damp=F
 DIIS: error= 2.47D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18963296739     IErMin=11 ErrMin= 2.47D-06
 ErrMax= 2.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-09 BMatP= 1.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-03-0.509D-02-0.471D-02 0.104D-01 0.792D-01 0.174D+00
 Coeff-Com: -0.579D-01-0.441D+00 0.799D-02 0.301D+00 0.936D+00
 Coeff:      0.385D-03-0.509D-02-0.471D-02 0.104D-01 0.792D-01 0.174D+00
 Coeff:     -0.579D-01-0.441D+00 0.799D-02 0.301D+00 0.936D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=4.12D-05 DE=-1.14D-07 OVMax= 1.33D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.96D-08    CP:  1.00D+00  1.08D+00  9.83D-01  1.02D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.19D+00
 E= -2901.18963297341     Delta-E=       -0.000000006014 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18963297341     IErMin=12 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-04 0.159D-02-0.870D-03-0.982D-02-0.366D-01-0.365D-01
 Coeff-Com:  0.124D+00 0.163D+00-0.208D+00-0.179D+00 0.325D+00 0.857D+00
 Coeff:     -0.360D-04 0.159D-02-0.870D-03-0.982D-02-0.366D-01-0.365D-01
 Coeff:      0.124D+00 0.163D+00-0.208D+00-0.179D+00 0.325D+00 0.857D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.36D-05 DE=-6.01D-09 OVMax= 3.61D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.94D-08    CP:  1.00D+00  1.08D+00  9.83D-01  1.02D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.24D+00  1.38D+00
 E= -2901.18963297507     Delta-E=       -0.000000001661 Rises=F Damp=F
 DIIS: error= 1.77D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18963297507     IErMin=13 ErrMin= 1.77D-06
 ErrMax= 1.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03 0.136D-02 0.119D-02-0.185D-02-0.215D-01-0.410D-01
 Coeff-Com:  0.448D-02 0.111D+00 0.106D-01-0.643D-01-0.288D+00-0.110D+00
 Coeff-Com:  0.140D+01
 Coeff:     -0.109D-03 0.136D-02 0.119D-02-0.185D-02-0.215D-01-0.410D-01
 Coeff:      0.448D-02 0.111D+00 0.106D-01-0.643D-01-0.288D+00-0.110D+00
 Coeff:      0.140D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.58D-08 MaxDP=8.13D-06 DE=-1.66D-09 OVMax= 2.59D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.65D-08    CP:  1.00D+00  1.08D+00  9.82D-01  1.02D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.26D+00  1.83D+00  1.76D+00
 E= -2901.18963297690     Delta-E=       -0.000000001828 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18963297690     IErMin=14 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 6.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04-0.177D-02 0.150D-02 0.128D-01 0.450D-01 0.347D-01
 Coeff-Com: -0.164D+00-0.195D+00 0.288D+00 0.228D+00-0.515D+00-0.122D+01
 Coeff-Com:  0.428D+00 0.205D+01
 Coeff:      0.176D-04-0.177D-02 0.150D-02 0.128D-01 0.450D-01 0.347D-01
 Coeff:     -0.164D+00-0.195D+00 0.288D+00 0.228D+00-0.515D+00-0.122D+01
 Coeff:      0.428D+00 0.205D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=1.82D-05 DE=-1.83D-09 OVMax= 5.96D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.86D-08    CP:  1.00D+00  1.08D+00  9.82D-01  1.02D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.29D+00  2.76D+00  3.00D+00  3.00D+00
 E= -2901.18963298024     Delta-E=       -0.000000003349 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18963298024     IErMin=15 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 5.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03-0.205D-02-0.251D-03 0.696D-02 0.408D-01 0.440D-01
 Coeff-Com: -0.650D-01-0.176D+00 0.103D+00 0.143D+00 0.578D-01-0.373D+00
 Coeff-Com: -0.107D+01 0.696D+00 0.159D+01
 Coeff:      0.112D-03-0.205D-02-0.251D-03 0.696D-02 0.408D-01 0.440D-01
 Coeff:     -0.650D-01-0.176D+00 0.103D+00 0.143D+00 0.578D-01-0.373D+00
 Coeff:     -0.107D+01 0.696D+00 0.159D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.28D-07 MaxDP=2.19D-05 DE=-3.35D-09 OVMax= 7.04D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.00D+00  1.08D+00  9.82D-01  1.02D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.34D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18963298248     Delta-E=       -0.000000002234 Rises=F Damp=F
 DIIS: error= 6.37D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18963298248     IErMin=16 ErrMin= 6.37D-07
 ErrMax= 6.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-11 BMatP= 2.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-04 0.985D-04-0.506D-03-0.275D-02-0.467D-02-0.581D-02
 Coeff-Com:  0.444D-01 0.290D-01-0.794D-01-0.485D-01 0.207D+00 0.357D+00
 Coeff-Com: -0.454D+00-0.634D+00 0.496D+00 0.110D+01
 Coeff:      0.226D-04 0.985D-04-0.506D-03-0.275D-02-0.467D-02-0.581D-02
 Coeff:      0.444D-01 0.290D-01-0.794D-01-0.485D-01 0.207D+00 0.357D+00
 Coeff:     -0.454D+00-0.634D+00 0.496D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=1.11D-05 DE=-2.23D-09 OVMax= 3.42D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.95D-08    CP:  1.00D+00  1.08D+00  9.82D-01  1.02D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00
 E= -2901.18963298298     Delta-E=       -0.000000000497 Rises=F Damp=F
 DIIS: error= 3.79D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18963298298     IErMin=17 ErrMin= 3.79D-07
 ErrMax= 3.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 8.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.592D-03-0.197D-03-0.320D-02-0.127D-01-0.151D-01
 Coeff-Com:  0.384D-01 0.599D-01-0.633D-01-0.606D-01 0.752D-01 0.262D+00
 Coeff-Com:  0.133D+00-0.510D+00-0.252D+00 0.535D+00 0.814D+00
 Coeff:     -0.192D-04 0.592D-03-0.197D-03-0.320D-02-0.127D-01-0.151D-01
 Coeff:      0.384D-01 0.599D-01-0.633D-01-0.606D-01 0.752D-01 0.262D+00
 Coeff:      0.133D+00-0.510D+00-0.252D+00 0.535D+00 0.814D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.88D-08 MaxDP=4.25D-06 DE=-4.97D-10 OVMax= 1.29D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  1.08D+00  9.82D-01  1.02D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  1.36D+00
 E= -2901.18963298312     Delta-E=       -0.000000000148 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18963298312     IErMin=18 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 4.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04 0.932D-04 0.110D-03 0.157D-03-0.569D-03-0.117D-02
 Coeff-Com: -0.626D-02 0.346D-03 0.144D-01 0.508D-02-0.547D-01-0.795D-01
 Coeff-Com:  0.198D+00 0.114D+00-0.225D+00-0.283D+00 0.138D+00 0.118D+01
 Coeff:     -0.117D-04 0.932D-04 0.110D-03 0.157D-03-0.569D-03-0.117D-02
 Coeff:     -0.626D-02 0.346D-03 0.144D-01 0.508D-02-0.547D-01-0.795D-01
 Coeff:      0.198D+00 0.114D+00-0.225D+00-0.283D+00 0.138D+00 0.118D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=2.75D-06 DE=-1.48D-10 OVMax= 7.51D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.08D+00  9.82D-01  1.02D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.56D+00  1.39D+00
 E= -2901.18963298324     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18963298324     IErMin=19 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-05-0.221D-03 0.825D-04 0.129D-02 0.500D-02 0.593D-02
 Coeff-Com: -0.160D-01-0.233D-01 0.263D-01 0.247D-01-0.378D-01-0.116D+00
 Coeff-Com: -0.115D-01 0.210D+00 0.592D-01-0.253D+00-0.274D+00 0.194D+00
 Coeff-Com:  0.120D+01
 Coeff:      0.597D-05-0.221D-03 0.825D-04 0.129D-02 0.500D-02 0.593D-02
 Coeff:     -0.160D-01-0.233D-01 0.263D-01 0.247D-01-0.378D-01-0.116D+00
 Coeff:     -0.115D-01 0.210D+00 0.592D-01-0.253D+00-0.274D+00 0.194D+00
 Coeff:      0.120D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=2.08D-06 DE=-1.12D-10 OVMax= 5.22D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.06D-09    CP:  1.00D+00  1.08D+00  9.82D-01  1.02D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.66D+00  1.81D+00  1.78D+00
 E= -2901.18963298317     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.96D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18963298324     IErMin=20 ErrMin= 1.96D-07
 ErrMax= 1.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04-0.186D-03-0.117D-03 0.325D-03 0.172D-02 0.351D-02
 Coeff-Com:  0.289D-02-0.492D-02-0.136D-01 0.180D-03 0.648D-01 0.768D-01
 Coeff-Com: -0.275D+00-0.988D-01 0.330D+00 0.304D+00-0.262D+00-0.155D+01
 Coeff-Com:  0.323D+00 0.210D+01
 Coeff:      0.171D-04-0.186D-03-0.117D-03 0.325D-03 0.172D-02 0.351D-02
 Coeff:      0.289D-02-0.492D-02-0.136D-01 0.180D-03 0.648D-01 0.768D-01
 Coeff:     -0.275D+00-0.988D-01 0.330D+00 0.304D+00-0.262D+00-0.155D+01
 Coeff:      0.323D+00 0.210D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.10D-08 MaxDP=4.52D-06 DE= 6.46D-11 OVMax= 1.12D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18963298328     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18963298328     IErMin=20 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-03-0.164D-03-0.111D-02-0.525D-02-0.392D-02 0.165D-01
 Coeff-Com:  0.238D-01-0.317D-01-0.262D-01 0.556D-01 0.139D+00-0.375D-01
 Coeff-Com: -0.246D+00-0.865D-02 0.327D+00 0.260D+00-0.416D+00-0.130D+01
 Coeff-Com:  0.283D+00 0.197D+01
 Coeff:      0.180D-03-0.164D-03-0.111D-02-0.525D-02-0.392D-02 0.165D-01
 Coeff:      0.238D-01-0.317D-01-0.262D-01 0.556D-01 0.139D+00-0.375D-01
 Coeff:     -0.246D+00-0.865D-02 0.327D+00 0.260D+00-0.416D+00-0.130D+01
 Coeff:      0.283D+00 0.197D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.09D-08 MaxDP=5.90D-06 DE=-1.05D-10 OVMax= 1.46D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.08D-08    CP:  1.00D+00
 E= -2901.18963298341     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 3.91D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18963298341     IErMin=20 ErrMin= 3.91D-08
 ErrMax= 3.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-13 BMatP= 4.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-04-0.666D-04-0.703D-04 0.312D-03 0.349D-03-0.797D-03
 Coeff-Com:  0.113D-02-0.608D-03-0.520D-02-0.225D-02 0.526D-01-0.775D-02
 Coeff-Com: -0.761D-01-0.190D-01 0.107D+00 0.298D+00-0.379D+00-0.474D+00
 Coeff-Com:  0.504D+00 0.100D+01
 Coeff:     -0.407D-04-0.666D-04-0.703D-04 0.312D-03 0.349D-03-0.797D-03
 Coeff:      0.113D-02-0.608D-03-0.520D-02-0.225D-02 0.526D-01-0.775D-02
 Coeff:     -0.761D-01-0.190D-01 0.107D+00 0.298D+00-0.379D+00-0.474D+00
 Coeff:      0.504D+00 0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.80D-06 DE=-1.31D-10 OVMax= 4.47D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.27D-09    CP:  1.00D+00  1.30D+00
 E= -2901.18963298341     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 2.01D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18963298341     IErMin=20 ErrMin= 2.01D-08
 ErrMax= 2.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 8.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-04 0.333D-03-0.117D-03-0.104D-02-0.184D-02 0.384D-02
 Coeff-Com:  0.187D-02-0.103D-01-0.183D-01 0.281D-01 0.308D-01-0.291D-01
 Coeff-Com: -0.603D-01-0.413D-02 0.172D+00 0.124D+00-0.213D+00-0.231D+00
 Coeff-Com:  0.324D+00 0.883D+00
 Coeff:     -0.256D-04 0.333D-03-0.117D-03-0.104D-02-0.184D-02 0.384D-02
 Coeff:      0.187D-02-0.103D-01-0.183D-01 0.281D-01 0.308D-01-0.291D-01
 Coeff:     -0.603D-01-0.413D-02 0.172D+00 0.124D+00-0.213D+00-0.231D+00
 Coeff:      0.324D+00 0.883D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.24D-09 MaxDP=4.55D-07 DE=-6.37D-12 OVMax= 1.13D-06

 Error on total polarization charges =  0.01209
 SCF Done:  E(UBHandHLYP) =  -2901.18963298     A.U. after   23 cycles
            NFock= 23  Conv=0.32D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896834559042D+03 PE=-1.078587102500D+04 EE= 3.021724099204D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 06:21:26 2021, MaxMem=   805306368 cpu:      6716.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 Leave Link  701 at Wed Mar 10 06:21:45 2021, MaxMem=   805306368 cpu:        35.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 06:21:45 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 06:26:32 2021, MaxMem=   805306368 cpu:       573.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.88071002D+00-7.49920348D+00 7.19002772D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000212438   -0.000277793    0.000666089
      2        6           0.000368481   -0.000255079    0.000101961
      3        1           0.000297552   -0.000234027   -0.000216977
      4        1           0.000270907    0.000539490   -0.000004663
      5        1           0.000216070    0.000063553   -0.000094375
      6        1          -0.000450533   -0.000016082   -0.000254004
      7        6          -0.000130910   -0.000250861    0.000284919
      8        6           0.000061502    0.001188402    0.000868599
      9        1          -0.000321309    0.000408058    0.002197461
     10        1          -0.001719895   -0.000333798   -0.000559809
     11        1          -0.000010188   -0.000751801   -0.000417384
     12        1           0.000276115   -0.000560759   -0.001874042
     13       29           0.000152026    0.000044542   -0.000016130
     14       17           0.000044662    0.000052108    0.000061088
     15        8           0.000112035   -0.002149992   -0.002763733
     16        8          -0.001832692   -0.000264751   -0.001329454
     17        1          -0.000428467    0.000099960    0.000062964
     18        1           0.002099216   -0.000212182    0.001370469
     19        1           0.001945044    0.003047890   -0.001904373
     20        1          -0.001534243   -0.000465216    0.003993709
     21        7           0.001207403   -0.000415173   -0.001848868
     22        6           0.002955877    0.001614885    0.000374186
     23        8          -0.003235780   -0.001269381   -0.000755796
     24        8          -0.002943081    0.000274647    0.000609455
     25        1           0.002259703    0.000475715    0.000199952
     26        1          -0.000813338    0.000427961    0.000782134
     27        1           0.000280794   -0.000573956    0.000569207
     28        1          -0.000737966   -0.000071516   -0.000555222
     29        6           0.000424129    0.001190869   -0.000151272
     30        7          -0.000179936   -0.000119415   -0.000599090
     31        8           0.000172712   -0.000307407    0.000189245
     32        8           0.001090586   -0.001046548    0.000513004
     33        1           0.000183979    0.000024639   -0.000268379
     34        1           0.000188942   -0.000126517    0.000098533
     35        1          -0.000481839    0.000249534    0.000670595
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003993709 RMS     0.001107231
 Leave Link  716 at Wed Mar 10 06:26:33 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  48 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   37   39   38   41   40
                                                         43   42   45   44   46

                                                         47   48
 ITU=  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  1  0 -1  0  0
 ITU=  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0  1
 ITU=  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00561  -0.00213   0.00086   0.00133   0.00159
     Eigenvalues ---    0.00217   0.00242   0.00273   0.00326   0.00379
     Eigenvalues ---    0.00400   0.00434   0.00482   0.00515   0.00561
     Eigenvalues ---    0.00615   0.00724   0.00810   0.00992   0.01174
     Eigenvalues ---    0.01367   0.01486   0.01539   0.01728   0.01798
     Eigenvalues ---    0.01993   0.02347   0.02818   0.02949   0.03148
     Eigenvalues ---    0.03867   0.04206   0.04684   0.04814   0.05042
     Eigenvalues ---    0.05306   0.05535   0.05655   0.05998   0.06683
     Eigenvalues ---    0.07090   0.07202   0.07501   0.08467   0.08626
     Eigenvalues ---    0.08690   0.08848   0.09725   0.10040   0.11250
     Eigenvalues ---    0.11451   0.12098   0.12710   0.13416   0.14872
     Eigenvalues ---    0.15503   0.16296   0.17008   0.17326   0.17812
     Eigenvalues ---    0.18463   0.21916   0.22613   0.22921   0.24749
     Eigenvalues ---    0.26348   0.28621   0.28780   0.31917   0.31975
     Eigenvalues ---    0.34214   0.35210   0.48693   0.52604   0.53719
     Eigenvalues ---    0.54648   0.72172   0.73521   0.80021   0.81667
     Eigenvalues ---    0.83689   0.86980   0.88389   0.90716   0.93665
     Eigenvalues ---    0.94596   0.96801   0.99784   0.99943   1.11715
     Eigenvalues ---    1.14591   1.16182   1.22928   1.24933   1.31502
     Eigenvalues ---    1.33244   1.62974   1.93088   1.99356
 Eigenvalue     1 is  -5.61D-03 should be greater than     0.000000 Eigenvector:
                          X20       Z27       Z28       Z26       Z21
   1                    0.29663  -0.27708  -0.27295  -0.26690  -0.23765
                          X15       Z31       Y17       Z18       Y3
   1                    0.22707   0.20085   0.18890   0.17822  -0.16708
 Eigenvalue     2 is  -2.13D-03 should be greater than     0.000000 Eigenvector:
                          Y5        Z25       Z3        Z4        Z33
   1                    0.37225  -0.29428   0.22743  -0.22631  -0.21761
                          X20       Z24       Y19       X25       X27
   1                    0.21727  -0.21188   0.17988  -0.15810   0.15045
 RFO step:  Lambda=-5.72494067D-03 EMin=-5.61018683D-03
 I=     1 Eig=   -5.61D-03 Dot1=  4.12D-04
 I=     1 Stepn=  5.30D-01 RXN=   5.30D-01 EDone=F
 I=     2 Eig=   -2.13D-03 Dot1= -2.14D-04
 I=     2 Stepn= -2.65D-01 RXN=   5.93D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  6.26D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.93D-01 in eigenvector direction(s).  Step.Grad=  5.91D-04.
 Quartic linear search produced a step of -0.16592.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.358
 TrRot=  0.000155  0.000241  0.002826 -1.263449  0.000866  1.263211
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.79265   0.00021   0.00100  -0.00964  -0.00952  -7.80217
    Y1       -3.50603  -0.00028   0.00167  -0.02185  -0.01745  -3.52348
    Z1       -0.77640   0.00067   0.00136  -0.00210   0.00122  -0.77518
    X2       -5.35442   0.00037   0.00176  -0.00909  -0.00771  -5.36214
    Y2       -2.95204  -0.00026  -0.00002   0.01074   0.01174  -2.94031
    Z2        0.62555   0.00010   0.00081  -0.01476  -0.01214   0.61341
    X3       -9.33376   0.00030   0.00270  -0.01457  -0.01229  -9.34605
    Y3       -2.48654  -0.00023   0.00516  -0.02441  -0.01686  -2.50340
    Z3        0.10575  -0.00022   0.00037  -0.00890  -0.00533   0.10042
    X4       -8.26255   0.00027  -0.00148   0.00800   0.00520  -8.25735
    Y4       -5.49727   0.00054   0.00222  -0.02760  -0.02267  -5.51994
    Z4       -0.64420   0.00000   0.00448   0.01700   0.02191  -0.62229
    X5       -7.67995   0.00022   0.00122  -0.01733  -0.01739  -7.69734
    Y5       -2.96697   0.00006  -0.00084  -0.03958  -0.03608  -3.00305
    Z5       -2.74956  -0.00009   0.00039  -0.00892  -0.00617  -2.75572
    X6       -5.47586  -0.00045   0.00230   0.00356   0.00583  -5.47003
    Y6       -3.63242  -0.00002  -0.00227   0.03299   0.03016  -3.60227
    Z6        2.55812  -0.00025  -0.00010  -0.00587  -0.00468   2.55345
    X7        6.34818  -0.00013  -0.00077  -0.00198  -0.00164   6.34654
    Y7        5.36330  -0.00025   0.00061  -0.00201  -0.00168   5.36161
    Z7       -1.17931   0.00028   0.00246  -0.01235  -0.00430  -1.18360
    X8        4.69320   0.00006  -0.00159   0.01156   0.01115   4.70434
    Y8        3.72702   0.00119  -0.00114   0.00153  -0.00092   3.72610
    Z8        0.52313   0.00087  -0.00069   0.00268   0.00666   0.52979
    X9        6.25599  -0.00032   0.00201  -0.01121  -0.00875   6.24724
    Y9        4.74810   0.00041   0.00074  -0.00933  -0.00724   4.74086
    Z9       -3.13803   0.00220   0.00214  -0.00803  -0.00079  -3.13882
   X10        8.29061  -0.00172  -0.00086  -0.00048  -0.00009   8.29052
   Y10        5.23086  -0.00033   0.00144   0.00022   0.00039   5.23124
   Z10       -0.53224  -0.00056   0.00475  -0.02402  -0.01430  -0.54654
   X11        5.82807  -0.00001  -0.00242  -0.00029  -0.00109   5.82698
   Y11        7.34517  -0.00075   0.00026  -0.00178  -0.00176   7.34341
   Z11       -1.07642  -0.00042   0.00237  -0.02063  -0.01090  -1.08732
   X12        4.74688   0.00028  -0.00359   0.02415   0.02242   4.76930
   Y12        4.48100  -0.00056  -0.00303   0.00295  -0.00298   4.47802
   Z12        2.44104  -0.00187  -0.00015   0.00037   0.00550   2.44653
   X13        2.58169   0.00015   0.00124  -0.00530  -0.00411   2.57758
   Y13       -1.46086   0.00004  -0.00061  -0.00297  -0.00438  -1.46524
   Z13        0.52347  -0.00002  -0.00060   0.01401   0.01435   0.53782
   X14        4.78325   0.00004   0.00346   0.00284   0.00556   4.78881
   Y14       -5.03928   0.00005   0.00129  -0.00245  -0.00302  -5.04230
   Z14        1.17955   0.00006   0.00168  -0.01048  -0.01139   1.16816
   X15        1.17431   0.00011  -0.00470   0.04515   0.04163   1.21594
   Y15       -0.89458  -0.00215  -0.00025  -0.01741  -0.02160  -0.91618
   Z15        4.71482  -0.00276  -0.00115  -0.00164  -0.00105   4.71377
   X16        3.23654  -0.00183   0.00091  -0.01120  -0.01147   3.22507
   Y16       -1.36816  -0.00026   0.00010   0.01712   0.01989  -1.34828
   Z16       -3.87523  -0.00133  -0.00177   0.01444   0.01354  -3.86169
   X17        4.13450  -0.00043   0.00067  -0.00239  -0.00340   4.13110
   Y17       -2.79786   0.00010   0.00037   0.02346   0.02681  -2.77106
   Z17       -4.51156   0.00006  -0.00214   0.01426   0.01158  -4.49998
   X18        1.84921   0.00210   0.00022  -0.01548  -0.01667   1.83253
   Y18       -1.10780  -0.00021  -0.00036   0.00322   0.00678  -1.10102
   Z18       -5.00416   0.00137   0.00067   0.02448   0.02658  -4.97758
   X19        0.24940   0.00195  -0.00605   0.04403   0.03913   0.28852
   Y19       -2.08894   0.00305   0.00249  -0.01035  -0.01239  -2.10133
   Z19        5.70974  -0.00190  -0.00277  -0.01337  -0.01513   5.69461
   X20        0.54915  -0.00153  -0.00634   0.03567   0.03100   0.58015
   Y20        0.74260  -0.00047   0.00312  -0.01091  -0.01194   0.73066
   Z20        5.12611   0.00399   0.00116   0.02311   0.02755   5.15366
   X21       -4.90046   0.00121   0.00309  -0.02456  -0.02115  -4.92162
   Y21       -0.16894  -0.00042  -0.00061   0.01597   0.01616  -0.15278
   Z21        0.79246  -0.00185   0.00353  -0.05382  -0.04631   0.74616
   X22       -2.95690   0.00296   0.00066  -0.00802  -0.00830  -2.96520
   Y22       -4.15469   0.00161   0.00003   0.00492   0.00625  -4.14844
   Z22       -0.42093   0.00037  -0.00066  -0.00279  -0.00328  -0.42421
   X23       -0.95878  -0.00324   0.00114  -0.00911  -0.00860  -0.96738
   Y23       -3.09347  -0.00127  -0.00270   0.01006   0.00801  -3.08546
   Z23       -0.19255  -0.00076  -0.00132  -0.01789  -0.01868  -0.21123
   X24       -3.08456  -0.00294  -0.00131  -0.00652  -0.00957  -3.09413
   Y24       -6.37720   0.00027   0.00169  -0.01112  -0.00728  -6.38449
   Z24       -1.45431   0.00061  -0.00257   0.03637   0.03217  -1.42214
   X25       -4.77377   0.00226  -0.00208  -0.00701  -0.01102  -4.78479
   Y25       -7.02233   0.00048   0.00247  -0.01642  -0.01128  -7.03362
   Z25       -1.59718   0.00020  -0.00380   0.04381   0.03828  -1.55890
   X26       -5.85429  -0.00081   0.00257  -0.02355  -0.02010  -5.87439
   Y26        0.59920   0.00043  -0.00124   0.02862   0.02719   0.62639
   Z26        2.26276   0.00078   0.00368  -0.05977  -0.05120   2.21157
   X27       -5.48052   0.00028   0.00590  -0.03542  -0.02942  -5.50993
   Y27        0.73893  -0.00057   0.00127  -0.00954  -0.00601   0.73291
   Z27       -0.79769   0.00057   0.00408  -0.06308  -0.05413  -0.85182
   X28       -3.02637  -0.00074   0.00289  -0.02785  -0.02449  -3.05087
   Y28        0.23694  -0.00007  -0.00298   0.02737   0.02457   0.26151
   Z28        1.01125  -0.00056   0.00580  -0.06463  -0.05499   0.95626
   X29        1.90057   0.00042  -0.00089   0.00705   0.00717   1.90774
   Y29        3.74172   0.00119  -0.00195   0.00139  -0.00067   3.74105
   Z29       -0.14021  -0.00015  -0.00314   0.02202   0.02430  -0.11592
   X30        5.52506  -0.00018   0.00000   0.01367   0.01425   5.53930
   Y30        1.07837  -0.00012  -0.00059   0.00341   0.00122   1.07959
   Z30        0.62727  -0.00060  -0.00186  -0.00022   0.00019   0.62746
   X31        0.65354   0.00017  -0.00018   0.00468   0.00508   0.65862
   Y31        1.80913  -0.00031  -0.00211   0.00253   0.00054   1.80967
   Z31       -0.07261   0.00019  -0.00325   0.03199   0.03288  -0.03973
   X32        0.76311   0.00109  -0.00084   0.00534   0.00587   0.76898
   Y32        5.84595  -0.00105  -0.00248   0.00108  -0.00080   5.84515
   Z32       -0.67667   0.00051  -0.00555   0.02803   0.02993  -0.64674
   X33        1.86044   0.00018  -0.00135   0.00465   0.00501   1.86546
   Y33        7.28453   0.00002  -0.00227   0.00097  -0.00096   7.28357
   Z33       -0.67871  -0.00027  -0.00533   0.02238   0.02540  -0.65331
   X34        6.66267   0.00019  -0.00032   0.01240   0.01298   6.67565
   Y34        0.79926  -0.00013  -0.00071   0.00060  -0.00321   0.79605
   Z34        2.12729   0.00010  -0.00167  -0.00232  -0.00225   2.12504
   X35        6.55091  -0.00048   0.00102   0.01342   0.01452   6.56543
   Y35        0.65164   0.00025   0.00122   0.01085   0.01151   0.66315
   Z35       -0.92568   0.00067  -0.00122   0.00454   0.00498  -0.92070
         Item               Value     Threshold  Converged?
 Maximum Force            0.003994     0.000450     NO 
 RMS     Force            0.001107     0.000300     NO 
 Maximum Displacement     0.054994     0.001800     NO 
 RMS     Displacement     0.018849     0.001200     NO 
 Predicted change in Energy=-3.881959D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 06:26:33 2021, MaxMem=   805306368 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.128731   -1.864547   -0.410210
      2          6           0       -2.837520   -1.555943    0.324602
      3          1           0       -4.945715   -1.324744    0.053138
      4          1           0       -4.369603   -2.921024   -0.329302
      5          1           0       -4.073259   -1.589145   -1.458267
      6          1           0       -2.894617   -1.906237    1.351226
      7          6           0        3.358446    2.837243   -0.626337
      8          6           0        2.489431    1.971767    0.280353
      9          1           0        3.305899    2.508755   -1.660990
     10          1           0        4.387155    2.768255   -0.289218
     11          1           0        3.083503    3.885965   -0.575385
     12          1           0        2.523807    2.369665    1.294650
     13         29           0        1.363999   -0.775372    0.284604
     14         17           0        2.534131   -2.668268    0.618161
     15          8           0        0.643447   -0.484821    2.494420
     16          8           0        1.706635   -0.713478   -2.043518
     17          1           0        2.186084   -1.466379   -2.381288
     18          1           0        0.969735   -0.582636   -2.634022
     19          1           0        0.152679   -1.111977    3.013458
     20          1           0        0.307003    0.386647    2.727201
     21          7           0       -2.604408   -0.080846    0.394850
     22          6           0       -1.569119   -2.195261   -0.224482
     23          8           0       -0.511916   -1.632757   -0.111779
     24          8           0       -1.637343   -3.378525   -0.752566
     25          1           0       -2.532003   -3.722029   -0.824932
     26          1           0       -3.108594    0.331474    1.170310
     27          1           0       -2.915731    0.387841   -0.450762
     28          1           0       -1.614449    0.138383    0.506029
     29          6           0        1.009532    1.979679   -0.061342
     30          7           0        2.931274    0.571294    0.332037
     31          8           0        0.348525    0.957636   -0.021022
     32          8           0        0.406929    3.093121   -0.342242
     33          1           0        0.987157    3.854297   -0.345717
     34          1           0        3.532602    0.421250    1.124522
     35          1           0        3.474275    0.350925   -0.487213
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517370   0.000000
     3  H    1.083301   2.138137   0.000000
     4  H    1.086604   2.153675   1.739620   0.000000
     5  H    1.085056   2.169510   1.765058   1.770955   0.000000
     6  H    2.151146   1.086242   2.496030   2.455514   3.063167
     7  C    8.843719   7.654695   9.313587   9.642023   8.689951
     8  C    7.680772   6.389296   8.136339   8.447333   7.666277
     9  H    8.715730   7.629281   9.258676   9.495748   8.443095
    10  H    9.695247   8.442238  10.196681  10.442716   9.588129
    11  H    9.225616   8.092147   9.592437  10.096754   9.054035
    12  H    8.067922   6.715297   8.425186   8.840119   8.171414
    13  Cu   5.642619   4.273599   6.337813   6.152633   5.767460
    14  Cl   6.789496   5.493458   7.620525   6.973028   7.009541
    15  O    5.754494   4.239404   6.156627   6.248133   6.252246
    16  O    6.167995   5.192984   7.001669   6.688234   5.875074
    17  H    6.627260   5.706703   7.537177   7.021657   6.328224
    18  H    5.708152   4.918940   6.539427   6.268040   5.275154
    19  H    5.533384   4.045781   5.899354   5.907430   6.171107
    20  H    5.881068   4.408419   6.137631   6.492576   6.372487
    21  N    2.480580   1.495055   2.673157   3.421539   2.804734
    22  C    2.587563   1.522847   3.498038   2.894898   2.856627
    23  O    3.636502   2.367438   4.447544   4.072923   3.807637
    24  O    2.935362   2.433622   3.976493   2.802446   3.103801
    25  H    2.484305   2.471173   3.513401   2.064953   2.706617
    26  H    2.891579   2.085916   2.714063   3.797068   3.395404
    27  H    2.558568   2.094183   2.703275   3.616226   2.502681
    28  H    3.342580   2.097513   3.666495   4.201027   3.590064
    29  C    6.426627   5.239216   6.811555   7.281743   6.365742
    30  N    7.505193   6.148510   8.106768   8.120127   7.545606
    31  O    5.306789   4.072888   5.765738   6.115536   5.301315
    32  O    6.719770   5.708320   6.951593   7.680193   6.575805
    33  H    7.673438   6.659442   7.885462   8.637136   7.515094
    34  H    8.141025   6.717709   8.722282   8.702255   8.280194
    35  H    7.919593   6.643339   8.602097   8.500413   7.853158
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.093958   0.000000
     8  C    6.721136   1.525228   0.000000
     9  H    8.186085   1.086818   2.173428   0.000000
    10  H    8.807164   1.084736   2.135453   1.765847   0.000000
    11  H    8.543965   1.085360   2.179303   1.767684   1.740883
    12  H    6.902598   2.146029   1.090093   3.060527   2.477817
    13  Cu   4.533470   4.225946   2.968736   4.282733   4.693191
    14  Cl   5.530767   5.704290   4.652530   5.708916   5.814879
    15  O    3.980605   5.305323   3.787423   5.772138   5.687398
    16  O    5.841103   4.164674   3.636440   3.617562   4.731303
    17  H    6.319704   4.793272   4.358579   4.192196   5.210912
    18  H    5.706780   4.629504   4.162695   3.995140   5.329666
    19  H    3.560882   6.254709   4.737062   6.700967   6.625304
    20  H    4.171450   5.153924   3.641794   5.723018   5.605218
    21  N    2.081088   6.716672   5.493044   6.772314   7.580717
    22  C    2.079264   7.054678   5.838734   6.925107   7.753572
    23  O    2.809349   5.935096   4.706851   5.841908   6.587965
    24  O    2.859075   7.975564   6.835409   7.740862   8.619291
    25  H    2.857316   8.818213   7.671752   8.579205   9.501870
    26  H    2.255186   7.164456   5.900888   7.341835   8.015883
    27  H    2.917259   6.737632   5.679712   6.683682   7.682748
    28  H    2.556102   5.770249   4.500451   5.875751   6.600598
    29  C    5.686657   2.563597   1.518855   2.848175   3.475934
    30  N    6.412325   2.497095   1.469429   2.804685   2.707801
    31  O    4.539031   3.599854   2.388047   3.720420   4.434051
    32  O    6.225883   2.976178   2.445787   3.237994   3.993814
    33  H    7.150631   2.595410   2.488516   2.986133   3.569687
    34  H    6.839425   2.988790   2.050593   3.488288   2.870080
    35  H    7.002673   2.492900   2.046021   2.462180   2.591531
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.471731   0.000000
    13  Cu   5.042255   3.500944   0.000000
    14  Cl   6.684633   5.083160   2.250227   0.000000
    15  O    5.872081   3.622608   2.342414   3.444195   0.000000
    16  O    5.020563   4.617024   2.354015   3.404481   4.666427
    17  H    5.719636   5.323703   2.874073   3.249980   5.207276
    18  H    5.354847   5.154191   2.951435   4.168200   5.139742
    19  H    6.815346   4.549547   3.004537   3.718979   0.950567
    20  H    5.555289   3.301330   2.904102   4.329047   0.962724
    21  N    7.002090   5.754409   4.030232   5.757535   3.888438
    22  C    7.664941   6.316514   3.298247   4.215500   3.900447
    23  O    6.602897   5.216611   2.100305   3.299014   3.073255
    24  O    8.665482   7.385658   4.106115   4.447983   4.911053
    25  H    9.459268   8.195278   5.009260   5.372025   5.619706
    26  H    7.350097   5.991129   4.691873   6.414333   4.061701
    27  H    6.945733   6.046706   4.495544   6.339038   4.701424
    28  H    6.106109   4.767148   3.123320   5.010048   3.072487
    29  C    2.863480   2.069742   2.799220   4.938576   3.569271
    30  N    3.440004   2.080094   2.066909   3.276332   3.320457
    31  O    4.045062   2.908035   2.031727   4.281660   2.914637
    32  O    2.801250   2.771998   4.034124   6.216185   4.572117
    33  H    2.109127   2.693739   4.687553   6.772447   5.197351
    34  H    3.885309   2.200667   2.615379   3.286101   3.323372
    35  H    3.557665   2.855475   2.513467   3.349813   4.195497
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954368   0.000000
    18  H    0.953329   1.524592   0.000000
    19  H    5.305336   5.776126   5.730778   0.000000
    20  H    5.092053   5.749897   5.488299   1.533504   0.000000
    21  N    4.993091   5.707491   4.711725   3.939780   3.759617
    22  C    4.029285   4.391426   3.853858   3.823918   4.347242
    23  O    3.081990   3.529526   3.108015   3.237283   3.578886
    24  O    4.466679   4.574673   4.260720   4.745983   5.483227
    25  H    5.338762   5.456239   5.038925   5.362194   6.128525
    26  H    5.882776   6.624179   5.651664   4.014555   3.754099
    27  H    5.011591   5.761387   4.561282   4.864711   4.526087
    28  H    4.272641   5.035466   4.130109   3.312603   2.947408
    29  C    3.415856   4.317609   3.631215   4.443751   3.287440
    30  N    2.965408   3.474127   3.738542   4.212364   3.557766
    31  O    2.954248   3.850108   3.096145   3.678277   2.807219
    32  O    4.367353   5.302089   4.368088   5.385927   4.093466
    33  H    4.925926   5.821561   4.992295   6.053452   4.682950
    34  H    3.828608   4.203209   4.658618   4.164462   3.601980
    35  H    2.584491   2.923962   3.428272   5.042597   4.512798
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.434368   0.000000
    23  O    2.653983   1.202826   0.000000
    24  O    3.623046   1.297552   2.173684   0.000000
    25  H    3.840746   1.902290   2.992390   0.961066   0.000000
    26  H    1.012694   3.271058   3.499242   4.430138   4.554595
    27  H    1.015701   2.921812   3.158490   3.988844   4.144669
    28  H    1.020020   2.445731   2.175823   3.735402   4.185230
    29  C    4.185025   4.909804   3.920082   6.016152   6.755369
    30  N    5.574316   5.311975   4.112222   6.135935   7.044047
    31  O    3.157721   3.695878   2.731068   4.825052   5.553646
    32  O    4.436836   5.646735   4.819887   6.799236   7.437511
    33  H    5.378952   6.568591   5.692952   7.705013   8.367487
    34  H    6.200598   5.890118   4.701649   6.685064   7.599116
    35  H    6.157504   5.655786   4.468296   6.333076   7.264874
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633477   0.000000
    28  H    1.646519   1.634324   0.000000
    29  C    4.603532   4.253620   3.255388   0.000000
    30  N    6.102477   5.902025   4.569604   2.414827   0.000000
    31  O    3.709855   3.341363   2.191398   1.217837   2.635243
    32  O    4.719472   4.286068   3.679131   1.296837   3.631333
    33  H    5.611042   5.221099   4.615391   1.896197   3.875184
    34  H    6.641961   6.638044   5.191789   3.193878   1.006052
    35  H    6.788368   6.390217   5.189106   2.984823   1.007265
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160298   0.000000
    33  H    2.983943   0.957113   0.000000
    34  H    3.426124   4.365790   4.519591   0.000000
    35  H    3.218035   4.116949   4.298766   1.614323   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.37D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.626522   -1.461931   -0.346914
      2          6           0        3.381342   -0.933076    0.340292
      3          1           0        4.994520   -2.328251    0.189376
      4          1           0        5.420214   -0.720285   -0.320038
      5          1           0        4.432024   -1.741109   -1.377242
      6          1           0        3.619507   -0.594817    1.344673
      7          6           0       -4.206755   -1.150996   -0.643401
      8          6           0       -3.006819   -0.853486    0.249887
      9          1           0       -3.971877   -0.992209   -1.692588
     10          1           0       -5.019874   -0.490028   -0.363027
     11          1           0       -4.570738   -2.165226   -0.513561
     12          1           0       -3.265660   -1.081273    1.284013
     13         29           0       -0.529373    0.778509    0.139221
     14         17           0       -0.431773    3.021189    0.295380
     15          8           0       -0.111432    0.310658    2.396065
     16          8           0       -0.832914    0.734500   -2.194726
     17          1           0       -0.802771    1.596956   -2.602256
     18          1           0       -0.294161    0.166165   -2.738396
     19          1           0        0.644141    0.593240    2.898892
     20          1           0       -0.325870   -0.577584    2.699183
     21          7           0        2.357286   -2.011928    0.490551
     22          6           0        2.696986    0.261736   -0.310202
     23          8           0        1.505950    0.400577   -0.215618
     24          8           0        3.423238    1.156252   -0.906892
     25          1           0        4.356357    0.931416   -0.955744
     26          1           0        2.536747   -2.572840    1.314396
     27          1           0        2.355683   -2.640072   -0.307623
     28          1           0        1.415206   -1.628137    0.565593
     29          6           0       -1.786498   -1.717703   -0.016320
     30          7           0       -2.583192    0.552367    0.192112
     31          8           0       -0.664846   -1.243432   -0.006777
     32          8           0       -1.914183   -2.995546   -0.196880
     33          1           0       -2.822359   -3.297302   -0.181910
     34          1           0       -3.000371    1.076516    0.942692
     35          1           0       -2.902590    0.973438   -0.665366
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5000182      0.2804231      0.2174869
 Leave Link  202 at Wed Mar 10 06:26:34 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1965.9191358483 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2676
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     162
 GePol: Fraction of low-weight points (<1% of avg)   =       6.05%
 GePol: Cavity surface area                          =    354.719 Ang**2
 GePol: Cavity volume                                =    367.452 Ang**3
 Leave Link  301 at Wed Mar 10 06:26:34 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.70D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 06:26:38 2021, MaxMem=   805306368 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 06:26:39 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001742    0.000626   -0.000604 Ang=   0.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77558367412    
 Leave Link  401 at Wed Mar 10 06:27:02 2021, MaxMem=   805306368 cpu:        46.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21482928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.10D-15 for   2668.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.98D-15 for   1921   1027.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2668.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.40D-08 for   2127   1515.
 Iteration    2 A*A^-1 deviation from unit magnitude is 6.33D-15 for   1334.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.61D-15 for   1755    663.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    529.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.40D-16 for   1708   1404.
 E= -2901.18907872812    
 DIIS: error= 4.92D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18907872812     IErMin= 1 ErrMin= 4.92D-04
 ErrMax= 4.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-03 BMatP= 1.85D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=2.60D-04 MaxDP=2.85D-02              OVMax= 4.16D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.55D-04    CP:  1.00D+00
 E= -2901.18968257275     Delta-E=       -0.000603844634 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18968257275     IErMin= 2 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-05 BMatP= 1.85D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com: -0.856D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.855D-01 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.59D-05 MaxDP=1.94D-03 DE=-6.04D-04 OVMax= 1.35D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  1.00D+00  1.06D+00
 E= -2901.18970488095     Delta-E=       -0.000022308193 Rises=F Damp=F
 DIIS: error= 8.72D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18970488095     IErMin= 3 ErrMin= 8.72D-05
 ErrMax= 8.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 5.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-01 0.457D+00 0.598D+00
 Coeff:     -0.546D-01 0.457D+00 0.598D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.64D-06 MaxDP=7.28D-04 DE=-2.23D-05 OVMax= 5.04D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.09D-06    CP:  1.00D+00  1.06D+00  8.80D-01
 E= -2901.18970869971     Delta-E=       -0.000003818767 Rises=F Damp=F
 DIIS: error= 6.40D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18970869971     IErMin= 4 ErrMin= 6.40D-05
 ErrMax= 6.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 2.59D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-01 0.642D-01 0.328D+00 0.623D+00
 Coeff:     -0.158D-01 0.642D-01 0.328D+00 0.623D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.80D-06 MaxDP=2.16D-04 DE=-3.82D-06 OVMax= 2.84D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.41D-06    CP:  1.00D+00  1.07D+00  9.47D-01  9.83D-01
 E= -2901.18970970963     Delta-E=       -0.000001009922 Rises=F Damp=F
 DIIS: error= 4.03D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18970970963     IErMin= 5 ErrMin= 4.03D-05
 ErrMax= 4.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-07 BMatP= 6.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-05-0.344D-01 0.814D-01 0.282D+00 0.671D+00
 Coeff:     -0.308D-05-0.344D-01 0.814D-01 0.282D+00 0.671D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=9.65D-05 DE=-1.01D-06 OVMax= 2.73D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  1.00D+00  1.07D+00  9.79D-01  1.01D+00  1.18D+00
 E= -2901.18971015306     Delta-E=       -0.000000443428 Rises=F Damp=F
 DIIS: error= 3.95D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18971015306     IErMin= 6 ErrMin= 3.95D-05
 ErrMax= 3.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 8.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-02-0.211D-01-0.310D-01-0.257D-01 0.232D+00 0.843D+00
 Coeff:      0.262D-02-0.211D-01-0.310D-01-0.257D-01 0.232D+00 0.843D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=1.19D-04 DE=-4.43D-07 OVMax= 3.19D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.91D-07    CP:  1.00D+00  1.07D+00  9.92D-01  1.02D+00  1.37D+00
                    CP:  1.51D+00
 E= -2901.18971056097     Delta-E=       -0.000000407910 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18971056097     IErMin= 7 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 3.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-03 0.121D-01-0.247D-01-0.830D-01-0.229D+00-0.414D-02
 Coeff-Com:  0.133D+01
 Coeff:     -0.127D-03 0.121D-01-0.247D-01-0.830D-01-0.229D+00-0.414D-02
 Coeff:      0.133D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=1.89D-04 DE=-4.08D-07 OVMax= 5.07D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.43D-07    CP:  1.00D+00  1.07D+00  9.94D-01  1.05D+00  1.63D+00
                    CP:  2.32D+00  1.97D+00
 E= -2901.18971112183     Delta-E=       -0.000000560853 Rises=F Damp=F
 DIIS: error= 3.17D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18971112183     IErMin= 8 ErrMin= 3.17D-05
 ErrMax= 3.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 2.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-02 0.296D-01 0.178D-01-0.247D-01-0.376D+00-0.894D+00
 Coeff-Com:  0.741D+00 0.151D+01
 Coeff:     -0.281D-02 0.296D-01 0.178D-01-0.247D-01-0.376D+00-0.894D+00
 Coeff:      0.741D+00 0.151D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=3.59D-04 DE=-5.61D-07 OVMax= 9.66D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  1.00D+00  1.07D+00  1.00D+00  1.11D+00  2.02D+00
                    CP:  3.00D+00  3.00D+00  2.55D+00
 E= -2901.18971201674     Delta-E=       -0.000000894918 Rises=F Damp=F
 DIIS: error= 2.31D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18971201674     IErMin= 9 ErrMin= 2.31D-05
 ErrMax= 2.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.924D-03-0.555D-02 0.432D-01 0.105D+00 0.192D+00-0.339D+00
 Coeff-Com: -0.160D+01 0.580D+00 0.202D+01
 Coeff:     -0.924D-03-0.555D-02 0.432D-01 0.105D+00 0.192D+00-0.339D+00
 Coeff:     -0.160D+01 0.580D+00 0.202D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.93D-06 MaxDP=6.72D-04 DE=-8.95D-07 OVMax= 1.81D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.64D-06    CP:  1.00D+00  1.07D+00  1.01D+00  1.18D+00  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18971313051     Delta-E=       -0.000001113764 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18971313051     IErMin=10 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-08 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-02-0.248D-01 0.121D-01 0.932D-01 0.368D+00 0.445D+00
 Coeff-Com: -0.156D+01-0.665D+00 0.126D+01 0.108D+01
 Coeff:      0.141D-02-0.248D-01 0.121D-01 0.932D-01 0.368D+00 0.445D+00
 Coeff:     -0.156D+01-0.665D+00 0.126D+01 0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=5.22D-04 DE=-1.11D-06 OVMax= 1.41D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.68D-06    CP:  1.00D+00  1.07D+00  1.02D+00  1.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2901.18971350920     Delta-E=       -0.000000378697 Rises=F Damp=F
 DIIS: error= 5.54D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18971350920     IErMin=11 ErrMin= 5.54D-06
 ErrMax= 5.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 5.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-03-0.582D-02-0.585D-02 0.106D-01 0.533D-01 0.199D+00
 Coeff-Com: -0.133D+00-0.273D+00-0.520D-01 0.279D+00 0.927D+00
 Coeff:      0.556D-03-0.582D-02-0.585D-02 0.106D-01 0.533D-01 0.199D+00
 Coeff:     -0.133D+00-0.273D+00-0.520D-01 0.279D+00 0.927D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.33D-07 MaxDP=1.15D-04 DE=-3.79D-07 OVMax= 3.05D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.45D-07    CP:  1.00D+00  1.07D+00  1.02D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.23D+00
 E= -2901.18971354206     Delta-E=       -0.000000032859 Rises=F Damp=F
 DIIS: error= 5.67D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18971354206     IErMin=11 ErrMin= 5.54D-06
 ErrMax= 5.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-03 0.474D-02-0.374D-02-0.191D-01-0.738D-01-0.660D-01
 Coeff-Com:  0.312D+00 0.115D+00-0.274D+00-0.205D+00 0.107D+00 0.110D+01
 Coeff:     -0.235D-03 0.474D-02-0.374D-02-0.191D-01-0.738D-01-0.660D-01
 Coeff:      0.312D+00 0.115D+00-0.274D+00-0.205D+00 0.107D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.00D-07 MaxDP=4.16D-05 DE=-3.29D-08 OVMax= 1.04D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.00D+00  1.07D+00  1.02D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
                    CP:  1.29D+00  1.50D+00
 E= -2901.18971355589     Delta-E=       -0.000000013823 Rises=F Damp=F
 DIIS: error= 5.57D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18971355589     IErMin=11 ErrMin= 5.54D-06
 ErrMax= 5.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-09 BMatP= 5.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.308D-03 0.378D-02 0.147D-02-0.872D-02-0.397D-01-0.993D-01
 Coeff-Com:  0.116D+00 0.149D+00-0.227D-01-0.178D+00-0.438D+00 0.277D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.308D-03 0.378D-02 0.147D-02-0.872D-02-0.397D-01-0.993D-01
 Coeff:      0.116D+00 0.149D+00-0.227D-01-0.178D+00-0.438D+00 0.277D+00
 Coeff:      0.124D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.80D-07 MaxDP=3.52D-05 DE=-1.38D-08 OVMax= 8.30D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.00D+00  1.07D+00  1.02D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.59D+00
                    CP:  1.35D+00  2.04D+00  1.96D+00
 E= -2901.18971356943     Delta-E=       -0.000000013547 Rises=F Damp=F
 DIIS: error= 4.91D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18971356943     IErMin=14 ErrMin= 4.91D-06
 ErrMax= 4.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 4.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-03-0.439D-02 0.606D-02 0.221D-01 0.787D-01 0.387D-01
 Coeff-Com: -0.353D+00-0.900D-01 0.356D+00 0.195D+00-0.349D+00-0.149D+01
 Coeff-Com:  0.569D+00 0.202D+01
 Coeff:      0.146D-03-0.439D-02 0.606D-02 0.221D-01 0.787D-01 0.387D-01
 Coeff:     -0.353D+00-0.900D-01 0.356D+00 0.195D+00-0.349D+00-0.149D+01
 Coeff:      0.569D+00 0.202D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.03D-07 MaxDP=7.17D-05 DE=-1.35D-08 OVMax= 1.72D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.46D-07    CP:  1.00D+00  1.07D+00  1.01D+00  1.33D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.69D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  2.83D+00
 E= -2901.18971359230     Delta-E=       -0.000000022862 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18971359230     IErMin=15 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 3.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-03-0.508D-02 0.310D-02 0.163D-01 0.726D-01 0.796D-01
 Coeff-Com: -0.253D+00-0.156D+00 0.199D+00 0.229D+00 0.132D+00-0.107D+01
 Coeff-Com: -0.580D+00 0.115D+01 0.118D+01
 Coeff:      0.302D-03-0.508D-02 0.310D-02 0.163D-01 0.726D-01 0.796D-01
 Coeff:     -0.253D+00-0.156D+00 0.199D+00 0.229D+00 0.132D+00-0.107D+01
 Coeff:     -0.580D+00 0.115D+01 0.118D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.20D-07 MaxDP=6.15D-05 DE=-2.29D-08 OVMax= 1.50D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  1.00D+00  1.07D+00  1.01D+00  1.33D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2901.18971360295     Delta-E=       -0.000000010657 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18971360295     IErMin=16 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 1.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04 0.105D-02-0.135D-02-0.773D-02-0.210D-01-0.123D-01
 Coeff-Com:  0.128D+00 0.944D-02-0.132D+00-0.400D-01 0.195D+00 0.378D+00
 Coeff-Com: -0.370D+00-0.596D+00 0.276D+00 0.119D+01
 Coeff:     -0.193D-04 0.105D-02-0.135D-02-0.773D-02-0.210D-01-0.123D-01
 Coeff:      0.128D+00 0.944D-02-0.132D+00-0.400D-01 0.195D+00 0.378D+00
 Coeff:     -0.370D+00-0.596D+00 0.276D+00 0.119D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=2.85D-05 DE=-1.07D-08 OVMax= 7.39D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.19D-08    CP:  1.00D+00  1.07D+00  1.01D+00  1.34D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00
 E= -2901.18971360485     Delta-E=       -0.000000001901 Rises=F Damp=F
 DIIS: error= 4.67D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18971360485     IErMin=17 ErrMin= 4.67D-07
 ErrMax= 4.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-11 BMatP= 4.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-04 0.105D-02-0.900D-03-0.444D-02-0.163D-01-0.142D-01
 Coeff-Com:  0.707D-01 0.240D-01-0.638D-01-0.432D-01 0.317D-01 0.265D+00
 Coeff-Com:  0.686D-02-0.335D+00-0.155D+00 0.295D+00 0.939D+00
 Coeff:     -0.501D-04 0.105D-02-0.900D-03-0.444D-02-0.163D-01-0.142D-01
 Coeff:      0.707D-01 0.240D-01-0.638D-01-0.432D-01 0.317D-01 0.265D+00
 Coeff:      0.686D-02-0.335D+00-0.155D+00 0.295D+00 0.939D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.19D-08 MaxDP=6.45D-06 DE=-1.90D-09 OVMax= 1.84D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.31D-08    CP:  1.00D+00  1.07D+00  1.01D+00  1.34D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.56D+00
 E= -2901.18971360509     Delta-E=       -0.000000000233 Rises=F Damp=F
 DIIS: error= 3.23D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18971360509     IErMin=18 ErrMin= 3.23D-07
 ErrMax= 3.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 8.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.943D-05 0.455D-04 0.468D-04 0.446D-03 0.917D-03-0.755D-03
 Coeff-Com: -0.118D-01 0.304D-02 0.156D-01-0.189D-02-0.393D-01-0.175D-01
 Coeff-Com:  0.105D+00 0.590D-01-0.142D+00-0.253D+00 0.317D+00 0.966D+00
 Coeff:     -0.943D-05 0.455D-04 0.468D-04 0.446D-03 0.917D-03-0.755D-03
 Coeff:     -0.118D-01 0.304D-02 0.156D-01-0.189D-02-0.393D-01-0.175D-01
 Coeff:      0.105D+00 0.590D-01-0.142D+00-0.253D+00 0.317D+00 0.966D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.84D-08 MaxDP=3.09D-06 DE=-2.33D-10 OVMax= 7.30D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.07D+00  1.01D+00  1.34D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.86D+00  1.33D+00
 E= -2901.18971360506     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2901.18971360509     IErMin=19 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 3.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.906D-05-0.220D-03 0.242D-03 0.941D-03 0.390D-02 0.256D-02
 Coeff-Com: -0.169D-01-0.504D-02 0.170D-01 0.870D-02-0.136D-01-0.646D-01
 Coeff-Com:  0.142D-01 0.889D-01 0.192D-01-0.113D+00-0.209D+00 0.128D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.906D-05-0.220D-03 0.242D-03 0.941D-03 0.390D-02 0.256D-02
 Coeff:     -0.169D-01-0.504D-02 0.170D-01 0.870D-02-0.136D-01-0.646D-01
 Coeff:      0.142D-01 0.889D-01 0.192D-01-0.113D+00-0.209D+00 0.128D+00
 Coeff:      0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=1.28D-06 DE= 2.55D-11 OVMax= 3.51D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.61D-09    CP:  1.00D+00  1.07D+00  1.01D+00  1.34D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.99D+00  1.47D+00  1.72D+00
 E= -2901.18971360515     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 2.68D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18971360515     IErMin=20 ErrMin= 2.68D-07
 ErrMax= 2.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-12 BMatP= 1.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-05-0.458D-04-0.222D-04 0.148D-03-0.191D-03 0.114D-02
 Coeff-Com:  0.184D-02-0.132D-02-0.385D-02 0.139D-02 0.122D-01-0.723D-03
 Coeff-Com: -0.394D-01-0.160D-01 0.633D-01 0.974D-01-0.144D+00-0.392D+00
 Coeff-Com:  0.645D-01 0.136D+01
 Coeff:      0.486D-05-0.458D-04-0.222D-04 0.148D-03-0.191D-03 0.114D-02
 Coeff:      0.184D-02-0.132D-02-0.385D-02 0.139D-02 0.122D-01-0.723D-03
 Coeff:     -0.394D-01-0.160D-01 0.633D-01 0.974D-01-0.144D+00-0.392D+00
 Coeff:      0.645D-01 0.136D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=1.24D-06 DE=-8.55D-11 OVMax= 2.95D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18971360517     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 2.22D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18971360517     IErMin=20 ErrMin= 2.22D-07
 ErrMax= 2.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-12 BMatP= 9.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.845D-04-0.202D-03-0.392D-03-0.186D-02-0.125D-03 0.686D-02
 Coeff-Com:  0.232D-02-0.832D-02-0.395D-02 0.731D-02 0.423D-01-0.500D-02
 Coeff-Com: -0.565D-01-0.233D-01 0.618D-01 0.175D+00-0.741D-02-0.883D+00
 Coeff-Com: -0.335D+00 0.203D+01
 Coeff:      0.845D-04-0.202D-03-0.392D-03-0.186D-02-0.125D-03 0.686D-02
 Coeff:      0.232D-02-0.832D-02-0.395D-02 0.731D-02 0.423D-01-0.500D-02
 Coeff:     -0.565D-01-0.233D-01 0.618D-01 0.175D+00-0.741D-02-0.883D+00
 Coeff:     -0.335D+00 0.203D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=2.10D-06 DE=-2.91D-11 OVMax= 4.88D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  1.00D+00
 E= -2901.18971360525     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18971360525     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 5.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-05-0.175D-03 0.501D-03-0.367D-03-0.118D-02-0.244D-03
 Coeff-Com:  0.216D-02-0.363D-04-0.463D-02 0.302D-02 0.189D-01 0.666D-02
 Coeff-Com: -0.374D-01-0.539D-01 0.915D-01 0.210D+00-0.953D-01-0.780D+00
 Coeff-Com:  0.169D+00 0.147D+01
 Coeff:      0.394D-05-0.175D-03 0.501D-03-0.367D-03-0.118D-02-0.244D-03
 Coeff:      0.216D-02-0.363D-04-0.463D-02 0.302D-02 0.189D-01 0.666D-02
 Coeff:     -0.374D-01-0.539D-01 0.915D-01 0.210D+00-0.953D-01-0.780D+00
 Coeff:      0.169D+00 0.147D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=1.70D-06 DE=-7.73D-11 OVMax= 3.99D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.65D-09    CP:  1.00D+00  1.70D+00
 E= -2901.18971360524     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 8.18D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18971360525     IErMin=20 ErrMin= 8.18D-08
 ErrMax= 8.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03-0.159D-04-0.106D-03 0.131D-02-0.741D-03-0.260D-03
 Coeff-Com:  0.204D-03 0.206D-03-0.153D-01-0.107D-02 0.182D-01 0.150D-01
 Coeff-Com: -0.160D-01-0.854D-01-0.359D-01 0.442D+00 0.355D+00-0.119D+01
 Coeff-Com: -0.329D+00 0.184D+01
 Coeff:     -0.122D-03-0.159D-04-0.106D-03 0.131D-02-0.741D-03-0.260D-03
 Coeff:      0.204D-03 0.206D-03-0.153D-01-0.107D-02 0.182D-01 0.150D-01
 Coeff:     -0.160D-01-0.854D-01-0.359D-01 0.442D+00 0.355D+00-0.119D+01
 Coeff:     -0.329D+00 0.184D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=1.50D-06 DE= 1.64D-11 OVMax= 3.82D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.11D-09    CP:  1.00D+00  2.31D+00  2.00D+00
 E= -2901.18971360522     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 2.45D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.18971360525     IErMin=20 ErrMin= 2.45D-08
 ErrMax= 2.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-03 0.693D-04 0.873D-03-0.200D-03-0.760D-03 0.630D-04
 Coeff-Com:  0.151D-02-0.650D-02-0.726D-02 0.417D-02 0.183D-01 0.151D-01
 Coeff-Com: -0.612D-01-0.802D-01 0.184D+00 0.353D+00-0.452D+00-0.543D+00
 Coeff-Com:  0.549D+00 0.103D+01
 Coeff:     -0.180D-03 0.693D-04 0.873D-03-0.200D-03-0.760D-03 0.630D-04
 Coeff:      0.151D-02-0.650D-02-0.726D-02 0.417D-02 0.183D-01 0.151D-01
 Coeff:     -0.612D-01-0.802D-01 0.184D+00 0.353D+00-0.452D+00-0.543D+00
 Coeff:      0.549D+00 0.103D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.88D-09 MaxDP=5.91D-07 DE= 1.64D-11 OVMax= 1.60D-06

 Error on total polarization charges =  0.01207
 SCF Done:  E(UBHandHLYP) =  -2901.18971361     A.U. after   24 cycles
            NFock= 24  Conv=0.49D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896851299431D+03 PE=-1.078548997938D+04 EE= 3.021529830500D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 07:25:32 2021, MaxMem=   805306368 cpu:      7017.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 07:25:51 2021, MaxMem=   805306368 cpu:        36.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 07:25:51 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 07:30:38 2021, MaxMem=   805306368 cpu:       573.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.91321257D+00-7.51913048D+00 7.41593431D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000435012   -0.000935444    0.000291426
      2        6           0.000142597   -0.000133568    0.000061284
      3        1           0.000150596   -0.000327915   -0.000168747
      4        1           0.000225505    0.001746418   -0.000068148
      5        1           0.000173814   -0.000124138    0.000583083
      6        1          -0.000723835    0.000305086   -0.000188474
      7        6          -0.000165612   -0.000157831    0.000234913
      8        6          -0.000241425    0.001020862    0.000787063
      9        1          -0.000409872    0.000222901    0.001698445
     10        1          -0.001082671   -0.000249928   -0.000338596
     11        1          -0.000169177   -0.000608957   -0.000237655
     12        1           0.000273161   -0.000151392   -0.001411159
     13       29           0.001200026    0.000709844   -0.000343572
     14       17          -0.000154750    0.000010939    0.000015837
     15        8          -0.000780182    0.012385251   -0.002794084
     16        8           0.000530105   -0.000447975    0.000851698
     17        1          -0.000285249   -0.000198582   -0.000138754
     18        1          -0.000434536    0.000200860   -0.000777418
     19        1          -0.001416169   -0.002737685    0.001795562
     20        1           0.002720684   -0.009407117    0.000532060
     21        7           0.000503825   -0.001507313   -0.001313506
     22        6           0.002271579    0.001702270    0.000992232
     23        8          -0.002468718   -0.000574108   -0.000591611
     24        8          -0.003892601   -0.001509351   -0.000344208
     25        1           0.003477562    0.001040755    0.000274398
     26        1          -0.000845410    0.000441072    0.000611751
     27        1           0.000071796   -0.000322918    0.000071835
     28        1           0.000376759    0.000414458   -0.000455319
     29        6           0.000392445    0.000703073   -0.000110133
     30        7          -0.002436175    0.000085897    0.000928451
     31        8           0.000271561   -0.000109931    0.000043248
     32        8           0.000577676   -0.000920201    0.000450917
     33        1           0.000438026    0.000266121   -0.000278242
     34        1           0.000646530   -0.000087990    0.000974845
     35        1           0.000627121   -0.000743462   -0.001639424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012385251 RMS     0.001842286
 Leave Link  716 at Wed Mar 10 07:30:38 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  49 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   39   38   41   40   43
                                                         42   45   44   46   47

                                                         48   49
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  1  0 -1  0
 ITU=  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0  0
 ITU=  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00711   0.00027   0.00114   0.00136   0.00160
     Eigenvalues ---    0.00218   0.00238   0.00273   0.00322   0.00376
     Eigenvalues ---    0.00400   0.00436   0.00494   0.00517   0.00542
     Eigenvalues ---    0.00613   0.00724   0.00811   0.00995   0.01187
     Eigenvalues ---    0.01383   0.01482   0.01558   0.01727   0.01798
     Eigenvalues ---    0.01988   0.02357   0.02818   0.02970   0.03150
     Eigenvalues ---    0.03874   0.04210   0.04679   0.04812   0.05042
     Eigenvalues ---    0.05306   0.05537   0.05673   0.06011   0.06688
     Eigenvalues ---    0.07097   0.07205   0.07502   0.08485   0.08636
     Eigenvalues ---    0.08696   0.08850   0.09724   0.10039   0.11250
     Eigenvalues ---    0.11451   0.12097   0.12711   0.13418   0.14873
     Eigenvalues ---    0.15503   0.16297   0.17007   0.17326   0.17812
     Eigenvalues ---    0.18462   0.21935   0.22634   0.23062   0.24750
     Eigenvalues ---    0.26347   0.28622   0.28787   0.31922   0.31975
     Eigenvalues ---    0.34218   0.35532   0.48692   0.52607   0.53720
     Eigenvalues ---    0.54648   0.72160   0.73529   0.80022   0.81668
     Eigenvalues ---    0.83678   0.86985   0.88389   0.90708   0.93665
     Eigenvalues ---    0.94605   0.96801   0.99791   0.99963   1.11716
     Eigenvalues ---    1.14598   1.16162   1.22976   1.24938   1.31508
     Eigenvalues ---    1.33261   1.62975   1.93194   1.99361
 Eigenvalue     1 is  -7.11D-03 should be greater than     0.000000 Eigenvector:
                          Y5        Z33       Z25       Y19       X19
   1                    0.28084  -0.25858  -0.25146   0.22688  -0.20512
                          Z24       X25       Z32       Z3        Z28
   1                   -0.19549  -0.17342  -0.16811   0.16786   0.16147
 RFO step:  Lambda=-7.33151549D-03 EMin=-7.10580164D-03
 I=     1 Eig=   -7.11D-03 Dot1= -6.69D-04
 I=     1 Stepn= -5.30D-01 RXN=   5.30D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.69D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.30D-01 in eigenvector direction(s).  Step.Grad= -9.81D-04.
 Quartic linear search produced a step of -0.31459.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.400
 TrRot=  0.001121  0.003784  0.000509 -0.451991  0.000266  0.452028
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.80217   0.00044   0.00300  -0.00437  -0.00031  -7.80248
    Y1       -3.52348  -0.00094   0.00549  -0.01984  -0.01077  -3.53426
    Z1       -0.77518   0.00029  -0.00038  -0.00854  -0.00696  -0.78214
    X2       -5.36214   0.00014   0.00243  -0.01083  -0.00703  -5.36916
    Y2       -2.94031  -0.00013  -0.00369   0.00290   0.00272  -2.93759
    Z2        0.61341   0.00006   0.00382  -0.00170   0.00357   0.61698
    X3       -9.34605   0.00015   0.00386  -0.00622  -0.00112  -9.34717
    Y3       -2.50340  -0.00033   0.00531   0.00438   0.01311  -2.49029
    Z3        0.10042  -0.00017   0.00168  -0.03561  -0.03148   0.06894
    X4       -8.25735   0.00023  -0.00164  -0.01087  -0.01132  -8.26867
    Y4       -5.51994   0.00175   0.00713  -0.01417  -0.00350  -5.52344
    Z4       -0.62229  -0.00007  -0.00689   0.03176   0.02672  -0.59557
    X5       -7.69734   0.00017   0.00547   0.00104   0.00708  -7.69026
    Y5       -3.00305  -0.00012   0.01135  -0.05958  -0.04441  -3.04746
    Z5       -2.75572   0.00058   0.00194  -0.02145  -0.01752  -2.77324
    X6       -5.47003  -0.00072  -0.00183  -0.02154  -0.02151  -5.49154
    Y6       -3.60227   0.00031  -0.00949   0.02488   0.01867  -3.58359
    Z6        2.55345  -0.00019   0.00147   0.00528   0.00816   2.56161
    X7        6.34654  -0.00017   0.00052   0.00483   0.00598   6.35253
    Y7        5.36161  -0.00016   0.00053  -0.00593  -0.00124   5.36037
    Z7       -1.18360   0.00023   0.00135  -0.00027   0.00069  -1.18291
    X8        4.70434  -0.00024  -0.00351   0.00292   0.00052   4.70486
    Y8        3.72610   0.00102   0.00029  -0.00127   0.00292   3.72902
    Z8        0.52979   0.00079  -0.00210   0.00377   0.00149   0.53128
    X9        6.24724  -0.00041   0.00275  -0.02083  -0.01789   6.22936
    Y9        4.74086   0.00022   0.00228   0.00908   0.01574   4.75660
    Z9       -3.13882   0.00170   0.00025  -0.00546  -0.00565  -3.14446
   X10        8.29052  -0.00108   0.00003   0.01160   0.01241   8.30294
   Y10        5.23124  -0.00025  -0.00012  -0.03139  -0.02735   5.20389
   Z10       -0.54654  -0.00034   0.00450  -0.01994  -0.01631  -0.56286
   X11        5.82698  -0.00017   0.00034   0.02458   0.02551   5.85249
   Y11        7.34341  -0.00061   0.00055  -0.00068   0.00400   7.34741
   Z11       -1.08732  -0.00024   0.00343   0.02104   0.02444  -1.06288
   X12        4.76930   0.00027  -0.00705   0.01530   0.00979   4.77909
   Y12        4.47802  -0.00015   0.00094  -0.00419   0.00043   4.47844
   Z12        2.44653  -0.00141  -0.00173   0.00389   0.00205   2.44858
   X13        2.57758   0.00120   0.00129   0.01381   0.01640   2.59398
   Y13       -1.46524   0.00071   0.00138   0.01697   0.02217  -1.44307
   Z13        0.53782  -0.00034  -0.00452  -0.01089  -0.01569   0.52214
   X14        4.78881  -0.00015  -0.00175  -0.01521  -0.01537   4.77344
   Y14       -5.04230   0.00001   0.00095  -0.00172   0.00306  -5.03924
   Z14        1.16816   0.00002   0.00358  -0.00994  -0.00757   1.16058
   X15        1.21594  -0.00078  -0.01310   0.01125   0.00044   1.21638
   Y15       -0.91618   0.01239   0.00679  -0.00675   0.00332  -0.91286
   Z15        4.71377  -0.00279   0.00033   0.01160   0.01204   4.72581
   X16        3.22507   0.00053   0.00361   0.00412   0.00797   3.23304
   Y16       -1.34828  -0.00045  -0.00626  -0.01326  -0.01516  -1.36344
   Z16       -3.86169   0.00085  -0.00426  -0.01500  -0.01969  -3.88138
   X17        4.13110  -0.00029   0.00107  -0.01904  -0.01782   4.11328
   Y17       -2.77106  -0.00020  -0.00843  -0.02808  -0.03205  -2.80311
   Z17       -4.49998  -0.00014  -0.00364  -0.01420  -0.01864  -4.51862
   X18        1.83253  -0.00043   0.00524   0.00878   0.01399   1.84652
   Y18       -1.10102   0.00020  -0.00213   0.00910   0.01140  -1.08962
   Z18       -4.97758  -0.00078  -0.00836  -0.02370  -0.03213  -5.00971
   X19        0.28852  -0.00142  -0.01231   0.04351   0.03377   0.32229
   Y19       -2.10133  -0.00274   0.00390  -0.04813  -0.04110  -2.14243
   Z19        5.69461   0.00180   0.00476   0.01211   0.01705   5.71166
   X20        0.58015   0.00272  -0.00975  -0.02995  -0.03738   0.54277
   Y20        0.73066  -0.00941   0.00376  -0.03180  -0.02484   0.70582
   Z20        5.15366   0.00053  -0.00867   0.00331  -0.00489   5.14877
   X21       -4.92162   0.00050   0.00665  -0.02307  -0.01511  -4.93673
   Y21       -0.15278  -0.00151  -0.00508   0.00597   0.00440  -0.14838
   Z21        0.74616  -0.00131   0.01457  -0.02701  -0.01077   0.73539
   X22       -2.96520   0.00227   0.00261   0.00334   0.00714  -2.95807
   Y22       -4.14844   0.00170  -0.00197   0.00620   0.00795  -4.14049
   Z22       -0.42421   0.00099   0.00103   0.02150   0.02327  -0.40094
   X23       -0.96738  -0.00247   0.00271  -0.01246  -0.00857  -0.97595
   Y23       -3.08546  -0.00057  -0.00252   0.02979   0.03105  -3.05442
   Z23       -0.21123  -0.00059   0.00588   0.00256   0.00882  -0.20241
   X24       -3.09413  -0.00389   0.00301   0.02711   0.03115  -3.06298
   Y24       -6.38449  -0.00151   0.00229  -0.00804  -0.00192  -6.38640
   Z24       -1.42214  -0.00034  -0.01012   0.04147   0.03185  -1.39029
   X25       -4.78479   0.00348   0.00347   0.03679   0.04128  -4.74352
   Y25       -7.03362   0.00104   0.00355  -0.02897  -0.02164  -7.05525
   Z25       -1.55890   0.00027  -0.01204   0.05334   0.04212  -1.51677
   X26       -5.87439  -0.00085   0.00632  -0.02241  -0.01447  -5.88886
   Y26        0.62639   0.00044  -0.00856   0.01617   0.01092   0.63732
   Z26        2.21157   0.00061   0.01611  -0.03220  -0.01410   2.19747
   X27       -5.50993   0.00007   0.00925  -0.03034  -0.02020  -5.53013
   Y27        0.73291  -0.00032   0.00189  -0.01025  -0.00468   0.72823
   Z27       -0.85182   0.00007   0.01703  -0.03352  -0.01457  -0.86639
   X28       -3.05087   0.00038   0.00771  -0.02233  -0.01329  -3.06416
   Y28        0.26151   0.00041  -0.00773   0.01532   0.01115   0.27266
   Z28        0.95626  -0.00046   0.01730  -0.03425  -0.01568   0.94058
   X29        1.90774   0.00039  -0.00226   0.00355   0.00224   1.90998
   Y29        3.74105   0.00070   0.00021   0.01288   0.01696   3.75801
   Z29       -0.11592  -0.00011  -0.00764   0.00954   0.00238  -0.11354
   X30        5.53930  -0.00244  -0.00448  -0.00791  -0.01116   5.52814
   Y30        1.07959   0.00009  -0.00038  -0.00631  -0.00278   1.07681
   Z30        0.62746   0.00093  -0.00006  -0.00382  -0.00457   0.62289
   X31        0.65862   0.00027  -0.00160   0.00510   0.00454   0.66316
   Y31        1.80967  -0.00011  -0.00017   0.01444   0.01809   1.82776
   Z31       -0.03973   0.00004  -0.01034  -0.01558  -0.02536  -0.06509
   X32        0.76898   0.00058  -0.00185   0.00757   0.00647   0.77546
   Y32        5.84515  -0.00092   0.00025   0.02289   0.02703   5.87218
   Z32       -0.64674   0.00045  -0.00942   0.03566   0.02725  -0.61949
   X33        1.86546   0.00044  -0.00158   0.00966   0.00879   1.87424
   Y33        7.28357   0.00027   0.00030   0.02135   0.02558   7.30914
   Z33       -0.65331  -0.00028  -0.00799   0.05485   0.04777  -0.60554
   X34        6.67565   0.00065  -0.00408  -0.00496  -0.00744   6.66821
   Y34        0.79605  -0.00009   0.00101  -0.01325  -0.00845   0.78760
   Z34        2.12504   0.00097   0.00071  -0.00501  -0.00529   2.11975
   X35        6.56543   0.00063  -0.00457  -0.01179  -0.01549   6.54994
   Y35        0.66315  -0.00074  -0.00362  -0.01129  -0.01077   0.65238
   Z35       -0.92070  -0.00164  -0.00157  -0.01027  -0.01282  -0.93352
         Item               Value     Threshold  Converged?
 Maximum Force            0.012385     0.000450     NO 
 RMS     Force            0.001842     0.000300     NO 
 Maximum Displacement     0.047773     0.001800     NO 
 RMS     Displacement     0.018369     0.001200     NO 
 Predicted change in Energy=-5.041319D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 07:30:39 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.128895   -1.870248   -0.413891
      2          6           0       -2.841239   -1.554506    0.326492
      3          1           0       -4.946308   -1.317804    0.036482
      4          1           0       -4.375594   -2.922876   -0.315164
      5          1           0       -4.069511   -1.612645   -1.467535
      6          1           0       -2.905998   -1.896357    1.355544
      7          6           0        3.361612    2.836585   -0.625971
      8          6           0        2.489707    1.973312    0.281144
      9          1           0        3.296433    2.517086   -1.663977
     10          1           0        4.393724    2.753781   -0.297851
     11          1           0        3.097004    3.888080   -0.562454
     12          1           0        2.528987    2.369890    1.295735
     13         29           0        1.372677   -0.763638    0.276303
     14         17           0        2.525996   -2.666650    0.614153
     15          8           0        0.643680   -0.483064    2.500791
     16          8           0        1.710852   -0.721501   -2.053936
     17          1           0        2.176653   -1.483340   -2.391153
     18          1           0        0.977139   -0.576604   -2.651022
     19          1           0        0.170550   -1.133725    3.022479
     20          1           0        0.287223    0.373505    2.724611
     21          7           0       -2.612405   -0.078519    0.389152
     22          6           0       -1.565342   -2.191053   -0.212169
     23          8           0       -0.516450   -1.616328   -0.107110
     24          8           0       -1.620860   -3.379540   -0.735712
     25          1           0       -2.510161   -3.733480   -0.802641
     26          1           0       -3.116250    0.337254    1.162850
     27          1           0       -2.926421    0.385363   -0.458474
     28          1           0       -1.621482    0.144285    0.497732
     29          6           0        1.010719    1.988653   -0.060081
     30          7           0        2.925366    0.569824    0.329620
     31          8           0        0.350929    0.967208   -0.034444
     32          8           0        0.410354    3.107423   -0.327821
     33          1           0        0.991808    3.867832   -0.320437
     34          1           0        3.528663    0.416778    1.121722
     35          1           0        3.466080    0.345224   -0.493996
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518526   0.000000
     3  H    1.084525   2.138095   0.000000
     4  H    1.085649   2.153696   1.739433   0.000000
     5  H    1.086302   2.174987   1.765721   1.771540   0.000000
     6  H    2.151060   1.086280   2.497501   2.450453   3.066600
     7  C    8.849121   7.659257   9.312320   9.650510   8.702038
     8  C    7.685175   6.392694   8.135454   8.453437   7.677259
     9  H    8.714752   7.629603   9.248822   9.501183   8.446917
    10  H    9.696915   8.443686  10.194399  10.446324   9.594800
    11  H    9.240890   8.103993   9.599730  10.113852   9.079433
    12  H    8.076447   6.721580   8.429996   8.847690   8.187578
    13  Cu   5.654048   4.287783   6.347770   6.168855   5.777474
    14  Cl   6.780760   5.488791   7.615012   6.968588   6.996075
    15  O    5.761694   4.245023   6.165839   6.251032   6.264003
    16  O    6.173493   5.204024   7.003085   6.701806   5.877976
    17  H    6.619607   5.707004   7.527109   7.022388   6.315406
    18  H    5.722749   4.939827   6.546699   6.293884   5.286085
    19  H    5.553047   4.064022   5.927251   5.916785   6.194168
    20  H    5.864020   4.388106   6.121798   6.469021   6.363963
    21  N    2.480910   1.494934   2.665953   3.419834   2.814958
    22  C    2.591411   1.524224   3.500759   2.905802   2.860308
    23  O    3.634329   2.365687   4.442226   4.079625   3.804604
    24  O    2.944787   2.438924   3.988188   2.823820   3.106989
    25  H    2.498612   2.476385   3.531916   2.091543   2.715069
    26  H    2.895622   2.086595   2.712385   3.794592   3.410240
    27  H    2.556504   2.094402   2.688066   3.614566   2.513344
    28  H    3.343131   2.098338   3.661274   4.201597   3.597489
    29  C    6.436764   5.247951   6.813820   7.293871   6.384278
    30  N    7.501291   6.145447   8.100143   8.119034   7.544617
    31  O    5.316386   4.084024   5.769491   6.127935   5.315043
    32  O    6.737166   5.721413   6.957670   7.698699   6.606602
    33  H    7.691287   6.671769   7.891731   8.655793   7.547742
    34  H    8.137984   6.715206   8.718466   8.700299   8.279798
    35  H    7.911914   6.638106   8.591585   8.497312   7.846411
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.100005   0.000000
     8  C    6.726240   1.525882   0.000000
     9  H    8.189392   1.088019   2.174855   0.000000
    10  H    8.811552   1.086175   2.137674   1.768156   0.000000
    11  H    8.554208   1.086137   2.178716   1.769958   1.743024
    12  H    6.909668   2.145698   1.090051   3.061133   2.482767
    13  Cu   4.555753   4.210886   2.956125   4.269505   4.672110
    14  Cl   5.536206   5.702785   4.652039   5.714418   5.805277
    15  O    3.988634   5.308848   3.790572   5.777828   5.689675
    16  O    5.858340   4.174214   3.649826   3.626924   4.728554
    17  H    6.327848   4.814742   4.380367   4.217357   5.220202
    18  H    5.733505   4.629946   4.169836   3.990526   5.319956
    19  H    3.581261   6.265575   4.748378   6.712857   6.631176
    20  H    4.150094   5.171559   3.657984   5.736723   5.627108
    21  N    2.079578   6.724372   5.500293   6.772508   7.588132
    22  C    2.083729   7.051471   5.833414   6.921790   7.743978
    23  O    2.815619   5.927648   4.698216   5.834983   6.576021
    24  O    2.867885   7.967262   6.825231   7.733799   8.601429
    25  H    2.861725   8.813323   7.664251   8.574847   9.486991
    26  H    2.251745   7.170022   5.906000   7.339286   8.023276
    27  H    2.915017   6.750992   5.692368   6.687405   7.695436
    28  H    2.559306   5.774288   4.504900   5.872738   6.604932
    29  C    5.695434   2.562404   1.517918   2.841868   3.476591
    30  N    6.413999   2.498333   1.470350   2.811397   2.705451
    31  O    4.554081   3.592865   2.384578   3.705873   4.427801
    32  O    6.234559   2.978618   2.445557   3.234696   3.999150
    33  H    7.157351   2.602459   2.488936   2.990136   3.579757
    34  H    6.841793   2.989615   2.051536   3.496476   2.867944
    35  H    7.003490   2.497040   2.050566   2.472776   2.588464
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.465849   0.000000
    13  Cu   5.031431   3.492176   0.000000
    14  Cl   6.683932   5.082451   2.250720   0.000000
    15  O    5.874451   3.625727   2.357649   3.445369   0.000000
    16  O    5.039263   4.631019   2.355026   3.400995   4.684149
    17  H    5.748334   5.344591   2.877440   3.248712   5.223186
    18  H    5.365571   5.164005   2.959842   4.174760   5.163441
    19  H    6.828940   4.562806   3.020523   3.701083   0.958838
    20  H    5.572424   3.324567   2.909557   4.325353   0.954393
    21  N    7.016895   5.766326   4.045121   5.757796   3.901892
    22  C    7.669161   6.311855   3.302738   4.200958   3.893219
    23  O    6.600220   5.208896   2.107816   3.298466   3.071048
    24  O    8.666404   7.375904   4.102241   4.418909   4.898231
    25  H    9.464997   8.188243   5.006047   5.339317   5.605763
    26  H    7.361356   6.001497   4.706209   6.415563   4.074319
    27  H    6.968608   6.064410   4.510249   6.339887   4.717736
    28  H    6.115890   4.776664   3.136614   5.011635   3.088166
    29  C    2.865797   2.070922   2.796296   4.941913   3.578012
    30  N    3.440361   2.081041   2.047390   3.273411   3.320941
    31  O    4.043664   2.912186   2.033805   4.284451   2.935372
    32  O    2.807591   2.769204   4.034371   6.221188   4.576799
    33  H    2.119159   2.686775   4.685261   6.776920   5.197193
    34  H    3.882360   2.200972   2.599305   3.281844   3.321848
    35  H    3.562686   2.860167   2.491038   3.344120   4.197709
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954507   0.000000
    18  H    0.956996   1.525954   0.000000
    19  H    5.320944   5.783951   5.757568   0.000000
    20  H    5.104926   5.760977   5.502374   1.540805   0.000000
    21  N    5.007260   5.713028   4.730283   3.974004   3.750538
    22  C    4.035485   4.387637   3.875392   3.820237   4.316669
    23  O    3.090586   3.533743   3.127831   3.240247   3.553023
    24  O    4.461299   4.556003   4.274864   4.730415   5.449767
    25  H    5.334295   5.436241   5.054071   5.345697   6.093783
    26  H    5.896574   6.630257   5.668914   4.052784   3.744869
    27  H    5.027420   5.767899   4.579348   4.900601   4.523237
    28  H    4.285445   5.041889   4.145740   3.349483   2.941885
    29  C    3.436651   4.341431   3.646182   4.467360   3.299494
    30  N    2.970506   3.489793   3.740871   4.212194   3.568518
    31  O    2.963018   3.859084   3.101931   3.713656   2.822929
    32  O    4.396751   5.334065   4.392102   5.410116   4.099611
    33  H    4.958227   5.858904   5.018451   6.071666   4.688185
    34  H    3.832090   4.216476   4.661618   4.158589   3.616359
    35  H    2.579174   2.933508   3.420140   5.041172   4.523866
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.433254   0.000000
    23  O    2.646537   1.200633   0.000000
    24  O    3.625634   1.299877   2.173425   0.000000
    25  H    3.845720   1.902740   2.990146   0.959484   0.000000
    26  H    1.012588   3.269301   3.491166   4.433428   4.560852
    27  H    1.016003   2.924230   3.152488   3.994477   4.154105
    28  H    1.021450   2.441498   2.164876   3.733460   4.185425
    29  C    4.195478   4.912144   3.915398   6.016575   6.759496
    30  N    5.575912   5.299286   4.100743   6.115601   7.024627
    31  O    3.170856   3.698418   2.726222   4.824308   5.556296
    32  O    4.449871   5.656023   4.818869   6.809765   7.453376
    33  H    5.391433   6.577296   5.691780   7.715107   8.383093
    34  H    6.204409   5.876133   4.691107   6.661807   7.575962
    35  H    6.156906   5.641572   4.456222   6.309457   7.241998
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633107   0.000000
    28  H    1.647407   1.635639   0.000000
    29  C    4.610266   4.269698   3.262105   0.000000
    30  N    6.103236   5.907498   4.569811   2.414708   0.000000
    31  O    3.721785   3.355498   2.202457   1.216276   2.630244
    32  O    4.725767   4.308219   3.686473   1.297601   3.632757
    33  H    5.616160   5.243964   4.622065   1.897224   3.877896
    34  H    6.645516   6.645759   5.194959   3.194916   1.007380
    35  H    6.787656   6.392726   5.187214   2.986292   1.010525
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161046   0.000000
    33  H    2.984315   0.957269   0.000000
    34  H    3.426030   4.366302   4.519428   0.000000
    35  H    3.209707   4.122477   4.308238   1.618512   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.50D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.631019   -1.459720   -0.358727
      2          6           0        3.386034   -0.938698    0.337311
      3          1           0        4.991761   -2.339621    0.162650
      4          1           0        5.428194   -0.724200   -0.312291
      5          1           0        4.442024   -1.719376   -1.396471
      6          1           0        3.627137   -0.614591    1.345689
      7          6           0       -4.207768   -1.139119   -0.641574
      8          6           0       -3.005461   -0.848965    0.252061
      9          1           0       -3.968341   -0.992473   -1.692742
     10          1           0       -5.014771   -0.465339   -0.368548
     11          1           0       -4.583032   -2.148766   -0.501989
     12          1           0       -3.266886   -1.075435    1.285783
     13         29           0       -0.538765    0.775935    0.134663
     14         17           0       -0.418694    3.017256    0.301412
     15          8           0       -0.106682    0.305907    2.404220
     16          8           0       -0.829779    0.752366   -2.202195
     17          1           0       -0.782665    1.615639   -2.606701
     18          1           0       -0.302779    0.174598   -2.753826
     19          1           0        0.648414    0.615643    2.907473
     20          1           0       -0.296941   -0.582584    2.696199
     21          7           0        2.363870   -2.020428    0.478266
     22          6           0        2.694710    0.261485   -0.298999
     23          8           0        1.503940    0.386198   -0.209358
     24          8           0        3.413914    1.168559   -0.890307
     25          1           0        4.348145    0.954740   -0.936156
     26          1           0        2.541220   -2.586631    1.298813
     27          1           0        2.365668   -2.644067   -0.323815
     28          1           0        1.419535   -1.638296    0.552867
     29          6           0       -1.791407   -1.719501   -0.016853
     30          7           0       -2.573345    0.555283    0.194687
     31          8           0       -0.670433   -1.247567   -0.021747
     32          8           0       -1.925758   -2.998798   -0.187494
     33          1           0       -2.834923   -3.297327   -0.161754
     34          1           0       -2.989081    1.081407    0.946465
     35          1           0       -2.888758    0.980984   -0.665810
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4995069      0.2802324      0.2173797
 Leave Link  202 at Wed Mar 10 07:30:40 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1965.2600880666 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2687
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     161
 GePol: Fraction of low-weight points (<1% of avg)   =       5.99%
 GePol: Cavity surface area                          =    355.221 Ang**2
 GePol: Cavity volume                                =    367.676 Ang**3
 Leave Link  301 at Wed Mar 10 07:30:40 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.63D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 07:30:43 2021, MaxMem=   805306368 cpu:         5.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 07:30:43 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001291   -0.000261    0.000534 Ang=  -0.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77563333743    
 Leave Link  401 at Wed Mar 10 07:31:09 2021, MaxMem=   805306368 cpu:        49.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21659907.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2645.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.32D-15 for   2684   1481.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2663.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.33D-13 for   1636   1596.
 E= -2901.18870680405    
 DIIS: error= 5.44D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18870680405     IErMin= 1 ErrMin= 5.44D-04
 ErrMax= 5.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-03 BMatP= 3.48D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=2.42D-04 MaxDP=1.33D-02              OVMax= 4.85D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.40D-04    CP:  1.00D+00
 E= -2901.18976199407     Delta-E=       -0.001055190018 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18976199407     IErMin= 2 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 3.48D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com: -0.847D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.846D-01 0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.46D-05 MaxDP=4.13D-03 DE=-1.06D-03 OVMax= 1.48D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.00D+00  1.07D+00
 E= -2901.18979884905     Delta-E=       -0.000036854975 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18979884905     IErMin= 3 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-05 BMatP= 1.10D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com: -0.529D-01 0.429D+00 0.624D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.528D-01 0.428D+00 0.625D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.77D-03 DE=-3.69D-05 OVMax= 6.47D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.00D+00  1.08D+00  9.69D-01
 E= -2901.18980642914     Delta-E=       -0.000007580089 Rises=F Damp=F
 DIIS: error= 4.47D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18980642914     IErMin= 4 ErrMin= 4.47D-05
 ErrMax= 4.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-06 BMatP= 4.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-02 0.169D-01 0.256D+00 0.736D+00
 Coeff:     -0.901D-02 0.169D-01 0.256D+00 0.736D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.51D-06 MaxDP=3.13D-04 DE=-7.58D-06 OVMax= 4.77D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.18D-06    CP:  1.00D+00  1.08D+00  1.01D+00  9.76D-01
 E= -2901.18980798315     Delta-E=       -0.000001554012 Rises=F Damp=F
 DIIS: error= 4.02D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18980798315     IErMin= 5 ErrMin= 4.02D-05
 ErrMax= 4.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-07 BMatP= 5.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-03-0.306D-01 0.464D-01 0.282D+00 0.701D+00
 Coeff:      0.903D-03-0.306D-01 0.464D-01 0.282D+00 0.701D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=3.85D-04 DE=-1.55D-06 OVMax= 3.51D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.00D+00  1.08D+00  1.04D+00  1.04D+00  9.54D-01
 E= -2901.18980849211     Delta-E=       -0.000000508966 Rises=F Damp=F
 DIIS: error= 3.73D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18980849211     IErMin= 6 ErrMin= 3.73D-05
 ErrMax= 3.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-07 BMatP= 8.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-02-0.189D-01-0.271D-01-0.209D-02 0.359D+00 0.687D+00
 Coeff:      0.214D-02-0.189D-01-0.271D-01-0.209D-02 0.359D+00 0.687D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.28D-04 DE=-5.09D-07 OVMax= 3.27D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.28D-07    CP:  1.00D+00  1.08D+00  1.04D+00  1.06D+00  1.14D+00
                    CP:  1.39D+00
 E= -2901.18980892852     Delta-E=       -0.000000436408 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18980892852     IErMin= 7 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 4.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-03 0.874D-02-0.152D-01-0.819D-01-0.186D+00 0.283D-01
 Coeff-Com:  0.125D+01
 Coeff:     -0.174D-03 0.874D-02-0.152D-01-0.819D-01-0.186D+00 0.283D-01
 Coeff:      0.125D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=2.15D-04 DE=-4.36D-07 OVMax= 5.51D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.76D-07    CP:  1.00D+00  1.08D+00  1.04D+00  1.08D+00  1.36D+00
                    CP:  2.05D+00  2.06D+00
 E= -2901.18980957693     Delta-E=       -0.000000648404 Rises=F Damp=F
 DIIS: error= 3.25D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18980957693     IErMin= 8 ErrMin= 3.25D-05
 ErrMax= 3.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-02 0.293D-01 0.150D-01-0.675D-01-0.550D+00-0.738D+00
 Coeff-Com:  0.101D+01 0.130D+01
 Coeff:     -0.254D-02 0.293D-01 0.150D-01-0.675D-01-0.550D+00-0.738D+00
 Coeff:      0.101D+01 0.130D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=4.11D-04 DE=-6.48D-07 OVMax= 1.05D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.00D+00  1.08D+00  1.05D+00  1.13D+00  1.68D+00
                    CP:  3.00D+00  3.00D+00  2.55D+00
 E= -2901.18981064946     Delta-E=       -0.000001072533 Rises=F Damp=F
 DIIS: error= 2.71D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18981064946     IErMin= 9 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 2.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-02 0.207D-02 0.315D-01 0.106D+00-0.563D-02-0.401D+00
 Coeff-Com: -0.157D+01 0.699D+00 0.214D+01
 Coeff:     -0.119D-02 0.207D-02 0.315D-01 0.106D+00-0.563D-02-0.401D+00
 Coeff:     -0.157D+01 0.699D+00 0.214D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.25D-06 MaxDP=9.22D-04 DE=-1.07D-06 OVMax= 2.37D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.97D-06    CP:  1.00D+00  1.08D+00  1.06D+00  1.21D+00  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18981227687     Delta-E=       -0.000001627407 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18981227687     IErMin=10 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-02-0.209D-01 0.457D-02 0.109D+00 0.386D+00 0.398D+00
 Coeff-Com: -0.174D+01-0.418D+00 0.110D+01 0.119D+01
 Coeff:      0.124D-02-0.209D-01 0.457D-02 0.109D+00 0.386D+00 0.398D+00
 Coeff:     -0.174D+01-0.418D+00 0.110D+01 0.119D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.88D-06 MaxDP=7.23D-04 DE=-1.63D-06 OVMax= 1.87D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.00D+00  1.08D+00  1.06D+00  1.29D+00  2.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
 E= -2901.18981282123     Delta-E=       -0.000000544365 Rises=F Damp=F
 DIIS: error= 4.71D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18981282123     IErMin=11 ErrMin= 4.71D-06
 ErrMax= 4.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 6.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-03-0.498D-02-0.490D-02 0.373D-02 0.680D-01 0.192D+00
 Coeff-Com: -0.111D+00-0.135D+00-0.254D+00 0.253D+00 0.993D+00
 Coeff:      0.493D-03-0.498D-02-0.490D-02 0.373D-02 0.680D-01 0.192D+00
 Coeff:     -0.111D+00-0.135D+00-0.254D+00 0.253D+00 0.993D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.58D-04 DE=-5.44D-07 OVMax= 4.11D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.65D-07    CP:  1.00D+00  1.08D+00  1.06D+00  1.30D+00  2.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.16D+00
 E= -2901.18981285931     Delta-E=       -0.000000038076 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18981285931     IErMin=11 ErrMin= 4.71D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.724D-04 0.261D-02-0.254D-02-0.211D-01-0.570D-01-0.185D-01
 Coeff-Com:  0.321D+00 0.407D-01-0.306D+00-0.172D+00 0.333D+00 0.881D+00
 Coeff:     -0.724D-04 0.261D-02-0.254D-02-0.211D-01-0.570D-01-0.185D-01
 Coeff:      0.321D+00 0.407D-01-0.306D+00-0.172D+00 0.333D+00 0.881D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.26D-07 MaxDP=4.49D-05 DE=-3.81D-08 OVMax= 1.17D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.00D+00  1.08D+00  1.06D+00  1.31D+00  2.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.23D+00  1.38D+00
 E= -2901.18981286749     Delta-E=       -0.000000008186 Rises=F Damp=F
 DIIS: error= 5.03D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18981286749     IErMin=11 ErrMin= 4.71D-06
 ErrMax= 5.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 4.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03 0.278D-02 0.141D-03-0.112D-01-0.479D-01-0.646D-01
 Coeff-Com:  0.178D+00 0.639D-01-0.667D-01-0.153D+00-0.145D+00 0.406D+00
 Coeff-Com:  0.837D+00
 Coeff:     -0.190D-03 0.278D-02 0.141D-03-0.112D-01-0.479D-01-0.646D-01
 Coeff:      0.178D+00 0.639D-01-0.667D-01-0.153D+00-0.145D+00 0.406D+00
 Coeff:      0.837D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.48D-07 MaxDP=1.67D-05 DE=-8.19D-09 OVMax= 4.26D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.08D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.31D+00  2.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.25D+00  1.62D+00  1.45D+00
 E= -2901.18981287227     Delta-E=       -0.000000004777 Rises=F Damp=F
 DIIS: error= 4.67D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18981287227     IErMin=14 ErrMin= 4.67D-06
 ErrMax= 4.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 2.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.810D-04-0.198D-02 0.120D-02 0.140D-01 0.414D-01 0.296D-01
 Coeff-Com: -0.217D+00-0.235D-01 0.166D+00 0.127D+00-0.171D+00-0.611D+00
 Coeff-Com: -0.168D+00 0.181D+01
 Coeff:      0.810D-04-0.198D-02 0.120D-02 0.140D-01 0.414D-01 0.296D-01
 Coeff:     -0.217D+00-0.235D-01 0.166D+00 0.127D+00-0.171D+00-0.611D+00
 Coeff:     -0.168D+00 0.181D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=2.86D-05 DE=-4.78D-09 OVMax= 7.67D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.66D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.31D+00  2.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.25D+00  1.91D+00  2.45D+00  2.67D+00
 E= -2901.18981287935     Delta-E=       -0.000000007080 Rises=F Damp=F
 DIIS: error= 3.69D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18981287935     IErMin=15 ErrMin= 3.69D-06
 ErrMax= 3.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03-0.335D-02 0.461D-03 0.160D-01 0.605D-01 0.624D-01
 Coeff-Com: -0.243D+00-0.776D-01 0.141D+00 0.190D+00 0.666D-01-0.623D+00
 Coeff-Com: -0.818D+00 0.723D+00 0.151D+01
 Coeff:      0.204D-03-0.335D-02 0.461D-03 0.160D-01 0.605D-01 0.624D-01
 Coeff:     -0.243D+00-0.776D-01 0.141D+00 0.190D+00 0.666D-01-0.623D+00
 Coeff:     -0.818D+00 0.723D+00 0.151D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.83D-07 MaxDP=3.88D-05 DE=-7.08D-09 OVMax= 1.04D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.00D+00  1.08D+00  1.06D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.27D+00  2.16D+00  3.00D+00  3.00D+00  2.33D+00
 E= -2901.18981288619     Delta-E=       -0.000000006839 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18981288619     IErMin=16 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 1.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-05 0.460D-03-0.666D-03-0.597D-02-0.117D-01-0.115D-01
 Coeff-Com:  0.118D+00-0.265D-01-0.802D-01-0.501D-01 0.176D+00 0.308D+00
 Coeff-Com: -0.123D+00-0.142D+01 0.545D+00 0.158D+01
 Coeff:      0.412D-05 0.460D-03-0.666D-03-0.597D-02-0.117D-01-0.115D-01
 Coeff:      0.118D+00-0.265D-01-0.802D-01-0.501D-01 0.176D+00 0.308D+00
 Coeff:     -0.123D+00-0.142D+01 0.545D+00 0.158D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.19D-07 MaxDP=4.68D-05 DE=-6.84D-09 OVMax= 1.25D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.00D+00  1.08D+00  1.06D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.31D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00
 E= -2901.18981289024     Delta-E=       -0.000000004045 Rises=F Damp=F
 DIIS: error= 7.61D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18981289024     IErMin=17 ErrMin= 7.61D-07
 ErrMax= 7.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-11 BMatP= 5.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.346D-04 0.613D-03-0.180D-03-0.311D-02-0.111D-01-0.115D-01
 Coeff-Com:  0.505D-01 0.120D-01-0.309D-01-0.371D-01-0.273D-02 0.135D+00
 Coeff-Com:  0.184D+00-0.224D+00-0.401D+00 0.113D+00 0.123D+01
 Coeff:     -0.346D-04 0.613D-03-0.180D-03-0.311D-02-0.111D-01-0.115D-01
 Coeff:      0.505D-01 0.120D-01-0.309D-01-0.371D-01-0.273D-02 0.135D+00
 Coeff:      0.184D+00-0.224D+00-0.401D+00 0.113D+00 0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.78D-05 DE=-4.05D-09 OVMax= 4.76D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.32D+00  2.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.51D+00
 E= -2901.18981289069     Delta-E=       -0.000000000456 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18981289069     IErMin=18 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 8.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-05 0.573D-04 0.210D-04 0.971D-04-0.721D-03-0.227D-03
 Coeff-Com: -0.414D-02 0.532D-02 0.246D-02-0.795D-03-0.200D-01-0.132D-01
 Coeff-Com:  0.550D-01 0.138D+00-0.164D+00-0.184D+00 0.291D+00 0.896D+00
 Coeff:     -0.658D-05 0.573D-04 0.210D-04 0.971D-04-0.721D-03-0.227D-03
 Coeff:     -0.414D-02 0.532D-02 0.246D-02-0.795D-03-0.200D-01-0.132D-01
 Coeff:      0.550D-01 0.138D+00-0.164D+00-0.184D+00 0.291D+00 0.896D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=3.07D-06 DE=-4.56D-10 OVMax= 7.41D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  1.08D+00  1.06D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.33D+00  2.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.60D+00  1.20D+00
 E= -2901.18981289082     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 8.52D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18981289082     IErMin=19 ErrMin= 8.52D-08
 ErrMax= 8.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-12 BMatP= 1.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.575D-05-0.113D-03 0.448D-04 0.663D-03 0.206D-02 0.251D-02
 Coeff-Com: -0.118D-01-0.970D-03 0.705D-02 0.756D-02-0.423D-02-0.322D-01
 Coeff-Com: -0.294D-01 0.836D-01 0.619D-01-0.754D-01-0.251D+00 0.242D+00
 Coeff-Com:  0.997D+00
 Coeff:      0.575D-05-0.113D-03 0.448D-04 0.663D-03 0.206D-02 0.251D-02
 Coeff:     -0.118D-01-0.970D-03 0.705D-02 0.756D-02-0.423D-02-0.322D-01
 Coeff:     -0.294D-01 0.836D-01 0.619D-01-0.754D-01-0.251D+00 0.242D+00
 Coeff:      0.997D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=1.64D-06 DE=-1.29D-10 OVMax= 2.26D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.55D-09    CP:  1.00D+00  1.08D+00  1.06D+00  1.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.33D+00  2.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.62D+00  1.32D+00  1.47D+00
 E= -2901.18981289079     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 7.52D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.18981289082     IErMin=20 ErrMin= 7.52D-08
 ErrMax= 7.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 4.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-05-0.109D-04 0.348D-05 0.635D-05 0.148D-03 0.155D-03
 Coeff-Com: -0.356D-03-0.465D-03 0.175D-03 0.577D-03 0.241D-02 0.287D-03
 Coeff-Com: -0.143D-01-0.166D-01 0.438D-01 0.241D-01-0.108D+00-0.140D+00
 Coeff-Com:  0.216D+00 0.992D+00
 Coeff:      0.102D-05-0.109D-04 0.348D-05 0.635D-05 0.148D-03 0.155D-03
 Coeff:     -0.356D-03-0.465D-03 0.175D-03 0.577D-03 0.241D-02 0.287D-03
 Coeff:     -0.143D-01-0.166D-01 0.438D-01 0.241D-01-0.108D+00-0.140D+00
 Coeff:      0.216D+00 0.992D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.13D-09 MaxDP=1.01D-06 DE= 3.00D-11 OVMax= 7.25D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18981289076     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 6.67D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.18981289082     IErMin=20 ErrMin= 6.67D-08
 ErrMax= 6.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-13 BMatP= 1.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-04-0.180D-04-0.153D-03-0.344D-03-0.439D-03 0.260D-02
 Coeff-Com: -0.687D-04-0.165D-02-0.153D-02 0.170D-02 0.835D-02 0.363D-02
 Coeff-Com: -0.258D-01-0.649D-02 0.261D-01 0.457D-01-0.948D-01-0.243D+00
 Coeff-Com:  0.206D+00 0.108D+01
 Coeff:      0.164D-04-0.180D-04-0.153D-03-0.344D-03-0.439D-03 0.260D-02
 Coeff:     -0.687D-04-0.165D-02-0.153D-02 0.170D-02 0.835D-02 0.363D-02
 Coeff:     -0.258D-01-0.649D-02 0.261D-01 0.457D-01-0.948D-01-0.243D+00
 Coeff:      0.206D+00 0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.21D-09 MaxDP=5.61D-07 DE= 3.00D-11 OVMax= 5.86D-07

 Error on total polarization charges =  0.01206
 SCF Done:  E(UBHandHLYP) =  -2901.18981289     A.U. after   21 cycles
            NFock= 21  Conv=0.32D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896834474012D+03 PE=-1.078419305739D+04 EE= 3.020908682421D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 08:22:46 2021, MaxMem=   805306368 cpu:      6193.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 08:23:05 2021, MaxMem=   805306368 cpu:        36.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 08:23:05 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 08:27:55 2021, MaxMem=   805306368 cpu:       571.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.89084264D+00-7.48720064D+00 7.14509868D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000105120    0.000094961    0.000305480
      2        6           0.000014867   -0.000487287    0.000040096
      3        1           0.000664275   -0.000755195   -0.000439180
      4        1           0.000239438    0.001108304   -0.000177107
      5        1           0.000586872   -0.000269589    0.001540463
      6        1          -0.000548471    0.000032384   -0.000385468
      7        6           0.000279245   -0.000135988   -0.000022575
      8        6           0.000605683    0.001421558    0.000744742
      9        1          -0.000261794    0.000511021    0.002480957
     10        1          -0.002052581   -0.000142518   -0.000575799
     11        1           0.000030758   -0.001130887   -0.000419457
     12        1           0.000273640   -0.000339091   -0.001387506
     13       29          -0.001493361   -0.001085755   -0.000161246
     14       17           0.000077018    0.000101892    0.000045401
     15        8          -0.001081991   -0.001622148   -0.001504337
     16        8          -0.002430252    0.000043042   -0.001709869
     17        1          -0.000197299   -0.000129142    0.000073139
     18        1           0.002460481   -0.000218331    0.001790036
     19        1           0.002611774    0.004379671   -0.002847141
     20        1          -0.000852542   -0.002268345    0.003446014
     21        7           0.001520148   -0.000692419   -0.001666717
     22        6          -0.000585795   -0.000279344   -0.001180525
     23        8           0.000788382    0.000870197    0.000278354
     24        8          -0.002930268    0.000466079    0.001045831
     25        1           0.001978773    0.000408995    0.000080735
     26        1          -0.000902930    0.000304499    0.000690250
     27        1           0.000204593   -0.000447794    0.000240589
     28        1          -0.000780157    0.000020871   -0.000616469
     29        6           0.001288002    0.002415741   -0.000379642
     30        7           0.000771807    0.000310070   -0.000460320
     31        8          -0.001164540   -0.001527166    0.000311569
     32        8           0.000798263   -0.001379141    0.000516426
     33        1           0.000321872    0.000090773   -0.000295389
     34        1           0.000115588   -0.000005021   -0.000057215
     35        1          -0.000454614    0.000335103    0.000655879
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004379671 RMS     0.001174924
 Leave Link  716 at Wed Mar 10 08:27:55 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  50 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   43   45   47   48   49
                                                         50
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  1  0 -1
 ITU=  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0  0
 ITU=  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00313   0.00073   0.00134   0.00154   0.00161
     Eigenvalues ---    0.00237   0.00249   0.00273   0.00324   0.00377
     Eigenvalues ---    0.00397   0.00443   0.00499   0.00516   0.00573
     Eigenvalues ---    0.00616   0.00726   0.00818   0.00997   0.01234
     Eigenvalues ---    0.01376   0.01484   0.01596   0.01727   0.01802
     Eigenvalues ---    0.01988   0.02361   0.02819   0.02975   0.03158
     Eigenvalues ---    0.03876   0.04218   0.04675   0.04811   0.05042
     Eigenvalues ---    0.05312   0.05540   0.05700   0.06052   0.06705
     Eigenvalues ---    0.07097   0.07210   0.07512   0.08505   0.08637
     Eigenvalues ---    0.08698   0.08858   0.09737   0.10039   0.11251
     Eigenvalues ---    0.11452   0.12097   0.12712   0.13419   0.14879
     Eigenvalues ---    0.15503   0.16304   0.17003   0.17326   0.17813
     Eigenvalues ---    0.18464   0.21965   0.22650   0.23288   0.24758
     Eigenvalues ---    0.26347   0.28626   0.28800   0.31938   0.31975
     Eigenvalues ---    0.34222   0.35698   0.48690   0.52608   0.53715
     Eigenvalues ---    0.54649   0.72159   0.73539   0.80024   0.81670
     Eigenvalues ---    0.83690   0.86991   0.88403   0.90714   0.93666
     Eigenvalues ---    0.94605   0.96804   0.99788   0.99959   1.11722
     Eigenvalues ---    1.14594   1.16150   1.22969   1.24943   1.31512
     Eigenvalues ---    1.33281   1.62979   1.93243   1.99382
 Eigenvalue     1 is  -3.13D-03 should be greater than     0.000000 Eigenvector:
                          Z28       Z27       Z26       X19       Z21
   1                    0.29118   0.27162   0.25824  -0.23557   0.23504
                          Z25       Z24       Z33       X15       Z32
   1                   -0.23490  -0.21274  -0.21014  -0.20509  -0.19708
 RFO step:  Lambda=-3.39946476D-03 EMin=-3.12626985D-03
 I=     1 Eig=   -3.13D-03 Dot1= -4.88D-04
 I=     1 Stepn= -5.30D-01 RXN=   5.30D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.88D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  5.30D-01 in eigenvector direction(s).  Step.Grad=  5.59D-04.
 Quartic linear search produced a step of -0.33979.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.400
 TrRot= -0.001436  0.001104  0.002601  1.874949 -0.000621 -1.875173
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.80248   0.00011   0.00011  -0.00382  -0.00610  -7.80858
    Y1       -3.53426   0.00009   0.00366  -0.02063  -0.01365  -3.54790
    Z1       -0.78214   0.00031   0.00236  -0.00591  -0.00159  -0.78373
    X2       -5.36916   0.00001   0.00239  -0.00667  -0.00626  -5.37543
    Y2       -2.93759  -0.00049  -0.00092   0.00523   0.00626  -2.93133
    Z2        0.61698   0.00004  -0.00121  -0.01473  -0.01408   0.60290
    X3       -9.34717   0.00066   0.00038  -0.01072  -0.01233  -9.35950
    Y3       -2.49029  -0.00076  -0.00446  -0.03401  -0.03530  -2.52559
    Z3        0.06894  -0.00044   0.01070  -0.00620   0.00734   0.07628
    X4       -8.26867   0.00024   0.00385   0.01117   0.01222  -8.25646
    Y4       -5.52344   0.00111   0.00119  -0.02301  -0.01850  -5.54194
    Z4       -0.59557  -0.00018  -0.00908  -0.00701  -0.01524  -0.61081
    X5       -7.69026   0.00059  -0.00241  -0.00616  -0.01121  -7.70147
    Y5       -3.04746  -0.00027   0.01509  -0.02125  -0.00168  -3.04914
    Z5       -2.77324   0.00154   0.00595  -0.00335   0.00483  -2.76841
    X6       -5.49154  -0.00055   0.00731   0.00080   0.00634  -5.48520
    Y6       -3.58359   0.00003  -0.00634   0.02622   0.02069  -3.56290
    Z6        2.56161  -0.00039  -0.00277  -0.00701  -0.00827   2.55334
    X7        6.35253   0.00028  -0.00203   0.00264   0.00015   6.35268
    Y7        5.36037  -0.00014   0.00042  -0.00224  -0.00144   5.35893
    Z7       -1.18291  -0.00002  -0.00023  -0.01498  -0.01063  -1.19354
    X8        4.70486   0.00061  -0.00018   0.01393   0.01325   4.71811
    Y8        3.72902   0.00142  -0.00099   0.00352   0.00225   3.73127
    Z8        0.53128   0.00074  -0.00051   0.00179   0.00521   0.53650
    X9        6.22936  -0.00026   0.00608  -0.02291  -0.01779   6.21157
    Y9        4.75660   0.00051  -0.00535   0.00176  -0.00201   4.75460
    Z9       -3.14446   0.00248   0.00192  -0.01496  -0.00878  -3.15324
   X10        8.30294  -0.00205  -0.00422   0.00973   0.00513   8.30807
   Y10        5.20389  -0.00014   0.00929  -0.01392  -0.00503   5.19886
   Z10       -0.56286  -0.00058   0.00554  -0.03790  -0.02823  -0.59108
   X11        5.85249   0.00003  -0.00867   0.01388   0.00522   5.85771
   Y11        7.34741  -0.00113  -0.00136  -0.00069  -0.00163   7.34578
   Z11       -1.06288  -0.00042  -0.00830  -0.00515  -0.00759  -1.07047
   X12        4.77909   0.00027  -0.00333   0.03208   0.02879   4.80788
   Y12        4.47844  -0.00034  -0.00014   0.00727   0.00570   4.48414
   Z12        2.44858  -0.00139  -0.00070   0.00092   0.00459   2.45317
   X13        2.59398  -0.00149  -0.00557  -0.02019  -0.02743   2.56656
   Y13       -1.44307  -0.00109  -0.00753  -0.00274  -0.01006  -1.45313
   Z13        0.52214  -0.00016   0.00533   0.00348   0.01007   0.53221
   X14        4.77344   0.00008   0.00522  -0.01361  -0.01074   4.76270
   Y14       -5.03924   0.00010  -0.00104  -0.00103  -0.00272  -5.04196
   Z14        1.16058   0.00005   0.00257  -0.00850  -0.00720   1.15338
   X15        1.21638  -0.00108  -0.00015   0.04351   0.04259   1.25897
   Y15       -0.91286  -0.00162  -0.00113  -0.01098  -0.01409  -0.92695
   Z15        4.72581  -0.00150  -0.00409   0.00311   0.00083   4.72664
   X16        3.23304  -0.00243  -0.00271  -0.00173  -0.00690   3.22614
   Y16       -1.36344   0.00004   0.00515   0.00363   0.01146  -1.35198
   Z16       -3.88138  -0.00171   0.00669   0.00429   0.01217  -3.86920
   X17        4.11328  -0.00020   0.00606  -0.00448  -0.00133   4.11195
   Y17       -2.80311  -0.00013   0.01089  -0.00502   0.00872  -2.79439
   Z17       -4.51862   0.00007   0.00633   0.01997   0.02648  -4.49214
   X18        1.84652   0.00246  -0.00475  -0.00018  -0.00755   1.83898
   Y18       -1.08962  -0.00022  -0.00387  -0.00075  -0.00097  -1.09060
   Z18       -5.00971   0.00179   0.01092   0.00668   0.01920  -4.99050
   X19        0.32229   0.00261  -0.01148   0.04997   0.03764   0.35993
   Y19       -2.14243   0.00438   0.01397  -0.01336  -0.00175  -2.14418
   Z19        5.71166  -0.00285  -0.00579  -0.00566  -0.01019   5.70147
   X20        0.54277  -0.00085   0.01270   0.03054   0.04293   0.58570
   Y20        0.70582  -0.00227   0.00844  -0.01546  -0.00911   0.69671
   Z20        5.14877   0.00345   0.00166   0.01764   0.02221   5.17098
   X21       -4.93673   0.00152   0.00514  -0.02465  -0.02086  -4.95759
   Y21       -0.14838  -0.00069  -0.00149   0.01062   0.01093  -0.13745
   Z21        0.73539  -0.00167   0.00366  -0.04986  -0.04276   0.69263
   X22       -2.95807  -0.00059  -0.00242  -0.00268  -0.00755  -2.96562
   Y22       -4.14049  -0.00028  -0.00270   0.00235   0.00166  -4.13883
   Z22       -0.40094  -0.00118  -0.00791   0.00039  -0.00682  -0.40776
   X23       -0.97595   0.00079   0.00291  -0.00427  -0.00352  -0.97947
   Y23       -3.05442   0.00087  -0.01055   0.01513   0.00603  -3.04838
   Z23       -0.20241   0.00028  -0.00300  -0.00893  -0.01095  -0.21336
   X24       -3.06298  -0.00293  -0.01058   0.00727  -0.00644  -3.06942
   Y24       -6.38640   0.00047   0.00065  -0.01553  -0.01228  -6.39868
   Z24       -1.39029   0.00105  -0.01082   0.04513   0.03368  -1.35661
   X25       -4.74352   0.00198  -0.01403   0.00800  -0.00933  -4.75285
   Y25       -7.05525   0.00041   0.00735  -0.02212  -0.01172  -7.06697
   Z25       -1.51677   0.00008  -0.01431   0.04983   0.03481  -1.48196
   X26       -5.88886  -0.00090   0.00492  -0.02532  -0.02129  -5.91015
   Y26        0.63732   0.00030  -0.00371   0.01907   0.01651   0.65383
   Z26        2.19747   0.00069   0.00479  -0.05478  -0.04590   2.15156
   X27       -5.53013   0.00020   0.00686  -0.04050  -0.03508  -5.56521
   Y27        0.72823  -0.00045   0.00159  -0.01225  -0.00776   0.72047
   Z27       -0.86639   0.00024   0.00495  -0.05762  -0.04861  -0.91500
   X28       -3.06416  -0.00078   0.00452  -0.02680  -0.02348  -3.08764
   Y28        0.27266   0.00002  -0.00379   0.02910   0.02659   0.29925
   Z28        0.94058  -0.00062   0.00533  -0.06177  -0.05309   0.88749
   X29        1.90998   0.00129  -0.00076   0.00691   0.00555   1.91553
   Y29        3.75801   0.00242  -0.00576   0.00987   0.00483   3.76284
   Z29       -0.11354  -0.00038  -0.00081   0.02356   0.02723  -0.08631
   X30        5.52814   0.00077   0.00379   0.00819   0.01091   5.53905
   Y30        1.07681   0.00031   0.00094   0.00262   0.00305   1.07987
   Z30        0.62289  -0.00046   0.00155  -0.00295   0.00082   0.62371
   X31        0.66316  -0.00116  -0.00154  -0.00076  -0.00333   0.65983
   Y31        1.82776  -0.00153  -0.00615   0.01222   0.00705   1.83481
   Z31       -0.06509   0.00031   0.00862   0.02481   0.03700  -0.02809
   X32        0.77546   0.00080  -0.00220   0.00652   0.00410   0.77956
   Y32        5.87218  -0.00138  -0.00918   0.01420   0.00630   5.87847
   Z32       -0.61949   0.00052  -0.00926   0.04181   0.03849  -0.58101
   X33        1.87424   0.00032  -0.00299   0.00798   0.00509   1.87934
   Y33        7.30914   0.00009  -0.00869   0.01326   0.00559   7.31473
   Z33       -0.60554  -0.00030  -0.01623   0.04458   0.03493  -0.57061
   X34        6.66821   0.00012   0.00253   0.00936   0.01103   6.67923
   Y34        0.78760  -0.00001   0.00287  -0.00165  -0.00043   0.78716
   Z34        2.11975  -0.00006   0.00180  -0.00530  -0.00168   2.11807
   X35        6.54994  -0.00045   0.00526   0.00378   0.00758   6.55752
   Y35        0.65238   0.00034   0.00366   0.00268   0.00652   0.65890
   Z35       -0.93352   0.00066   0.00436  -0.00444   0.00169  -0.93183
         Item               Value     Threshold  Converged?
 Maximum Force            0.004380     0.000450     NO 
 RMS     Force            0.001175     0.000300     NO 
 Maximum Displacement     0.053088     0.001800     NO 
 RMS     Displacement     0.018492     0.001200     NO 
 Predicted change in Energy=-3.710643D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 08:27:56 2021, MaxMem=   805306368 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.132122   -1.877470   -0.414734
      2          6           0       -2.844553   -1.551192    0.319042
      3          1           0       -4.952834   -1.336484    0.040368
      4          1           0       -4.369129   -2.932668   -0.323228
      5          1           0       -4.075442   -1.613534   -1.464979
      6          1           0       -2.902643   -1.885406    1.351168
      7          6           0        3.361693    2.835825   -0.631594
      8          6           0        2.496719    1.974504    0.283901
      9          1           0        3.287020    2.516024   -1.668623
     10          1           0        4.396441    2.751118   -0.312787
     11          1           0        3.099768    3.887220   -0.566470
     12          1           0        2.544220    2.372904    1.298163
     13         29           0        1.358164   -0.768964    0.281633
     14         17           0        2.520312   -2.668091    0.610344
     15          8           0        0.666218   -0.490521    2.501232
     16          8           0        1.707202   -0.715439   -2.047494
     17          1           0        2.175949   -1.478727   -2.377138
     18          1           0        0.973145   -0.577120   -2.640860
     19          1           0        0.190469   -1.134650    3.017089
     20          1           0        0.309940    0.368682    2.736365
     21          7           0       -2.623443   -0.072734    0.366525
     22          6           0       -1.569338   -2.190176   -0.215779
     23          8           0       -0.518311   -1.613135   -0.112907
     24          8           0       -1.624268   -3.386037   -0.717887
     25          1           0       -2.515098   -3.739681   -0.784220
     26          1           0       -3.127518    0.345992    1.138559
     27          1           0       -2.944983    0.381255   -0.484195
     28          1           0       -1.633909    0.158354    0.469639
     29          6           0        1.013653    1.991209   -0.045674
     30          7           0        2.931137    0.571440    0.330052
     31          8           0        0.349166    0.970938   -0.014865
     32          8           0        0.412523    3.110755   -0.307456
     33          1           0        0.994501    3.870790   -0.301952
     34          1           0        3.534497    0.416550    1.120836
     35          1           0        3.470093    0.348677   -0.493104
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517471   0.000000
     3  H    1.083214   2.137430   0.000000
     4  H    1.085352   2.155300   1.738021   0.000000
     5  H    1.084384   2.168341   1.764269   1.769170   0.000000
     6  H    2.151765   1.086443   2.494554   2.459866   3.062688
     7  C    8.855476   7.659447   9.326900   9.650711   8.706452
     8  C    7.698528   6.400075   8.155844   8.461017   7.689337
     9  H    8.713133   7.621630   9.255143   9.492889   8.443966
    10  H    9.704155   8.446365  10.209905  10.447045   9.599507
    11  H    9.249590   8.105270   9.617679  10.117038   9.085661
    12  H    8.097731   6.737662   8.458571   8.864107   8.206495
    13  Cu   5.644197   4.275057   6.341056   6.152183   5.769578
    14  Cl   6.777222   5.487631   7.612225   6.957439   6.994499
    15  O    5.783646   4.267610   6.192355   6.268682   6.282939
    16  O    6.173647   5.197831   7.007207   6.694101   5.880890
    17  H    6.618292   5.699130   7.528886   7.012171   6.319027
    18  H    5.719291   4.927946   6.548500   6.281713   5.286310
    19  H    5.569020   4.082196   5.946021   5.931316   6.206147
    20  H    5.891226   4.413638   6.154087   6.492588   6.388431
    21  N    2.478619   1.495655   2.670114   3.420877   2.799424
    22  C    2.589446   1.523321   3.498921   2.898563   2.858946
    23  O    3.636015   2.366816   4.445788   4.076052   3.805428
    24  O    2.942279   2.435359   3.981830   2.809904   3.115793
    25  H    2.493816   2.472895   3.521060   2.073937   2.723712
    26  H    2.892358   2.085901   2.714504   3.798424   3.393628
    27  H    2.552638   2.095143   2.693930   3.610566   2.493803
    28  H    3.341820   2.100211   3.665253   4.202913   3.583771
    29  C    6.448402   5.250464   6.832270   7.300407   6.395896
    30  N    7.512755   6.153396   8.116717   8.124003   7.555686
    31  O    5.324967   4.083194   5.782600   6.131520   5.325362
    32  O    6.748903   5.721433   6.977534   7.706322   6.618202
    33  H    7.703083   6.672471   7.912249   8.663488   7.558754
    34  H    8.148469   6.723627   8.733575   8.704590   8.289683
    35  H    7.921839   6.644082   8.606396   8.499969   7.856838
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.090937   0.000000
     8  C    6.722430   1.525839   0.000000
     9  H    8.173349   1.087786   2.174895   0.000000
    10  H    8.805835   1.086055   2.137314   1.767591   0.000000
    11  H    8.545728   1.085485   2.178366   1.769176   1.742539
    12  H    6.914067   2.146281   1.090737   3.061708   2.483734
    13  Cu   4.532640   4.224052   2.970342   4.279618   4.687797
    14  Cl   5.529001   5.704684   4.654118   5.714593   5.808602
    15  O    4.000639   5.305164   3.787300   5.770235   5.686959
    16  O    5.845544   4.165765   3.646167   3.616866   4.717864
    17  H    6.313299   4.802944   4.371364   4.206483   5.204202
    18  H    5.715735   4.624987   4.169687   3.983315   5.311878
    19  H    3.592529   6.255735   4.738770   6.698652   6.624008
    20  H    4.161775   5.171377   3.657218   5.733934   5.627861
    21  N    2.081647   6.728879   5.514895   6.765874   7.596998
    22  C    2.079882   7.053273   5.841837   6.916884   7.747020
    23  O    2.811171   5.925936   4.703086   5.826727   6.575823
    24  O    2.857818   7.973633   6.835314   7.736858   8.606842
    25  H    2.854542   8.820275   7.675357   8.577912   9.493266
    26  H    2.252755   7.172348   5.917308   7.330457   8.031251
    27  H    2.916864   6.769107   5.721935   6.693128   7.716356
    28  H    2.561978   5.773873   4.516081   5.860573   6.610578
    29  C    5.684776   2.563195   1.519336   2.842110   3.477365
    30  N    6.411845   2.497515   1.469503   2.811185   2.703952
    31  O    4.538613   3.596314   2.389224   3.708529   4.431505
    32  O    6.221172   2.979640   2.446352   3.235616   4.000121
    33  H    7.145231   2.604499   2.489133   2.993129   3.581477
    34  H    6.840235   2.992284   2.050528   3.500017   2.872009
    35  H    7.000301   2.493359   2.048050   2.472399   2.581155
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.465490   0.000000
    13  Cu   5.043066   3.508760   0.000000
    14  Cl   6.685264   5.087760   2.250626   0.000000
    15  O    5.873464   3.629528   2.341568   3.428546   0.000000
    16  O    5.031614   4.629458   2.355743   3.396777   4.671739
    17  H    5.738061   5.336527   2.870818   3.233917   5.201378
    18  H    5.362457   5.165929   2.953982   4.163677   5.151971
    19  H    6.820930   4.560459   2.996658   3.684024   0.952548
    20  H    5.574223   3.328263   2.901503   4.315982   0.959402
    21  N    7.021884   5.792567   4.042912   5.766588   3.943778
    22  C    7.671915   6.327328   3.292041   4.199538   3.907517
    23  O    6.599252   5.220989   2.095101   3.296854   3.081735
    24  O    8.674083   7.389598   4.091823   4.411030   4.898272
    25  H    9.473318   8.203457   4.996335   5.333710   5.609991
    26  H    7.363865   6.025152   4.700935   6.423526   4.116924
    27  H    6.988389   6.105311   4.519577   6.353422   4.765873
    28  H    6.114381   4.800776   3.138116   5.026544   3.136718
    29  C    2.866699   2.072251   2.800781   4.940592   3.573014
    30  N    3.438980   2.081398   2.067189   3.277484   3.312347
    31  O    4.046576   2.916816   2.033039   4.283373   2.926966
    32  O    2.809140   2.768856   4.036518   6.219339   4.574088
    33  H    2.121883   2.684336   4.690431   6.776234   5.194868
    34  H    3.883496   2.199868   2.616511   3.286971   3.309879
    35  H    3.558625   2.857163   2.511887   3.349711   4.187125
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954462   0.000000
    18  H    0.953968   1.526166   0.000000
    19  H    5.303415   5.758316   5.738972   0.000000
    20  H    5.100291   5.748288   5.499902   1.533977   0.000000
    21  N    4.999504   5.704267   4.715316   4.008897   3.796804
    22  C    4.033081   4.382329   3.866159   3.829163   4.335274
    23  O    3.082433   3.521909   3.112606   3.244717   3.568186
    24  O    4.471984   4.564274   4.281868   4.723564   5.456275
    25  H    5.345064   5.445661   5.061298   5.343803   6.103606
    26  H    5.886602   6.619402   5.652572   4.090258   3.790727
    27  H    5.028863   5.767731   4.573993   4.938422   4.578940
    28  H    4.273464   5.029831   4.124664   3.389649   2.993466
    29  C    3.437184   4.339021   3.651430   4.452993   3.296597
    30  N    2.967625   3.478846   3.738882   4.200259   3.564004
    31  O    2.969799   3.862425   3.111539   3.694784   2.816650
    32  O    4.398145   5.334472   4.399942   5.396792   4.098089
    33  H    4.958664   5.858288   5.025420   6.059450   4.686658
    34  H    3.828671   4.203991   4.658139   4.145422   3.606937
    35  H    2.579972   2.926396   3.421213   5.027688   4.518455
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.435934   0.000000
    23  O    2.652220   1.203419   0.000000
    24  O    3.626607   1.298158   2.175390   0.000000
    25  H    3.844796   1.902249   2.993328   0.960750   0.000000
    26  H    1.012650   3.270214   3.494611   4.431049   4.556848
    27  H    1.016473   2.928601   3.162939   3.998923   4.154146
    28  H    1.021377   2.447358   2.173038   3.738051   4.188476
    29  C    4.202170   4.917800   3.916980   6.027045   6.770571
    30  N    5.591927   5.308364   4.106978   6.124665   7.034830
    31  O    3.173502   3.703197   2.727556   4.834451   5.566493
    32  O    4.450386   5.660040   4.818655   6.820944   7.465034
    33  H    5.393307   6.581490   5.691905   7.726092   8.394590
    34  H    6.223231   5.884785   4.697552   6.667340   7.582947
    35  H    6.168283   5.649650   4.461011   6.320690   7.254097
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.633368   0.000000
    28  H    1.647279   1.636581   0.000000
    29  C    4.610688   4.295935   3.261057   0.000000
    30  N    6.116519   5.935314   4.585823   2.415296   0.000000
    31  O    3.715949   3.379263   2.197186   1.217967   2.635363
    32  O    4.718767   4.330619   3.675382   1.297409   3.632898
    33  H    5.611623   5.265891   4.613683   1.897069   3.877589
    34  H    6.662412   6.675405   5.215664   3.192953   1.006665
    35  H    6.796381   6.415165   5.197493   2.988679   1.008803
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160657   0.000000
    33  H    2.984631   0.957279   0.000000
    34  H    3.426878   4.364113   4.517486   0.000000
    35  H    3.218090   4.124594   4.309336   1.616650   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.97D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.634693   -1.458749   -0.352968
      2          6           0        3.383115   -0.945286    0.334512
      3          1           0        5.003078   -2.330424    0.174125
      4          1           0        5.425845   -0.716769   -0.313832
      5          1           0        4.445844   -1.725837   -1.386839
      6          1           0        3.612957   -0.622576    1.346139
      7          6           0       -4.209722   -1.135659   -0.655288
      8          6           0       -3.015551   -0.842505    0.248151
      9          1           0       -3.960452   -0.995332   -1.704789
     10          1           0       -5.017705   -0.458661   -0.393844
     11          1           0       -4.588139   -2.143158   -0.513786
     12          1           0       -3.286661   -1.064575    1.281056
     13         29           0       -0.526021    0.773869    0.136334
     14         17           0       -0.413962    3.016336    0.291581
     15          8           0       -0.127369    0.328165    2.400260
     16          8           0       -0.828599    0.744858   -2.199716
     17          1           0       -0.781834    1.611105   -2.597746
     18          1           0       -0.297148    0.171617   -2.746533
     19          1           0        0.625637    0.630568    2.899141
     20          1           0       -0.320487   -0.561057    2.704299
     21          7           0        2.364986   -2.033664    0.460333
     22          6           0        2.695656    0.256656   -0.300500
     23          8           0        1.501779    0.381482   -0.215104
     24          8           0        3.420053    1.170628   -0.870691
     25          1           0        4.355288    0.955004   -0.914081
     26          1           0        2.539088   -2.601813    1.280305
     27          1           0        2.379458   -2.654494   -0.344390
     28          1           0        1.417319   -1.658770    0.528088
     29          6           0       -1.799193   -1.716746   -0.005933
     30          7           0       -2.581487    0.560128    0.187764
     31          8           0       -0.674681   -1.248864   -0.004019
     32          8           0       -1.934069   -2.996728   -0.169408
     33          1           0       -2.843708   -3.294093   -0.146776
     34          1           0       -2.997070    1.088815    0.936866
     35          1           0       -2.894750    0.982683   -0.673048
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5001942      0.2800468      0.2171013
 Leave Link  202 at Wed Mar 10 08:27:56 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1965.1753475555 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2693
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     166
 GePol: Fraction of low-weight points (<1% of avg)   =       6.16%
 GePol: Cavity surface area                          =    355.061 Ang**2
 GePol: Cavity volume                                =    367.460 Ang**3
 Leave Link  301 at Wed Mar 10 08:27:57 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.57D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 08:28:01 2021, MaxMem=   805306368 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 08:28:02 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001098    0.000604    0.000664 Ang=   0.16 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77601680034    
 Leave Link  401 at Wed Mar 10 08:28:26 2021, MaxMem=   805306368 cpu:        48.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21756747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2690.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.28D-15 for   2693   1410.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2660.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.57D-08 for   2338   2280.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.77D-15 for     10.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.13D-15 for   1595     40.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.67D-15 for   2613.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.27D-16 for   2650    957.
 E= -2901.18925422265    
 DIIS: error= 4.90D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18925422265     IErMin= 1 ErrMin= 4.90D-04
 ErrMax= 4.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 2.05D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.90D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=3.09D-04 MaxDP=2.94D-02              OVMax= 4.06D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.03D-04    CP:  1.00D+00
 E= -2901.18992174772     Delta-E=       -0.000667525072 Rises=F Damp=F
 DIIS: error= 9.97D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.18992174772     IErMin= 2 ErrMin= 9.97D-05
 ErrMax= 9.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 2.05D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.651D-01 0.107D+01
 Coeff:     -0.651D-01 0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.50D-05 MaxDP=4.14D-03 DE=-6.68D-04 OVMax= 1.71D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.73D-05    CP:  1.00D+00  1.06D+00
 E= -2901.18994593886     Delta-E=       -0.000024191146 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.18994593886     IErMin= 2 ErrMin= 9.97D-05
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-05 BMatP= 7.35D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com: -0.536D-01 0.484D+00 0.570D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.535D-01 0.483D+00 0.570D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=2.10D-03 DE=-2.42D-05 OVMax= 6.33D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.77D-06    CP:  1.00D+00  1.07D+00  8.08D-01
 E= -2901.18995374375     Delta-E=       -0.000007804891 Rises=F Damp=F
 DIIS: error= 6.07D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.18995374375     IErMin= 4 ErrMin= 6.07D-05
 ErrMax= 6.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 4.59D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-01 0.486D-01 0.259D+00 0.707D+00
 Coeff:     -0.143D-01 0.486D-01 0.259D+00 0.707D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.97D-06 MaxDP=5.73D-04 DE=-7.80D-06 OVMax= 3.81D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.24D-06    CP:  1.00D+00  1.07D+00  8.61D-01  1.05D+00
 E= -2901.18995540292     Delta-E=       -0.000001659167 Rises=F Damp=F
 DIIS: error= 5.44D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.18995540292     IErMin= 5 ErrMin= 5.44D-05
 ErrMax= 5.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-07 BMatP= 6.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.502D-03-0.368D-01 0.380D-01 0.266D+00 0.732D+00
 Coeff:      0.502D-03-0.368D-01 0.380D-01 0.266D+00 0.732D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=1.10D-04 DE=-1.66D-06 OVMax= 3.64D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  1.00D+00  1.07D+00  8.89D-01  1.09D+00  1.12D+00
 E= -2901.18995612712     Delta-E=       -0.000000724204 Rises=F Damp=F
 DIIS: error= 5.25D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.18995612712     IErMin= 6 ErrMin= 5.25D-05
 ErrMax= 5.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 9.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-02-0.248D-01-0.353D-01-0.355D-01 0.344D+00 0.749D+00
 Coeff:      0.296D-02-0.248D-01-0.353D-01-0.355D-01 0.344D+00 0.749D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.40D-06 MaxDP=1.47D-04 DE=-7.24D-07 OVMax= 3.15D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.64D-07    CP:  1.00D+00  1.07D+00  8.95D-01  1.10D+00  1.31D+00
                    CP:  1.58D+00
 E= -2901.18995675251     Delta-E=       -0.000000625384 Rises=F Damp=F
 DIIS: error= 4.82D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.18995675251     IErMin= 7 ErrMin= 4.82D-05
 ErrMax= 4.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 5.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.652D-03 0.710D-02-0.243D-01-0.110D+00-0.170D+00 0.216D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.652D-03 0.710D-02-0.243D-01-0.110D+00-0.170D+00 0.216D+00
 Coeff:      0.108D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=1.71D-04 DE=-6.25D-07 OVMax= 4.68D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.77D-07    CP:  1.00D+00  1.07D+00  8.99D-01  1.12D+00  1.57D+00
                    CP:  2.27D+00  1.72D+00
 E= -2901.18995755757     Delta-E=       -0.000000805065 Rises=F Damp=F
 DIIS: error= 4.35D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.18995755757     IErMin= 8 ErrMin= 4.35D-05
 ErrMax= 4.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 3.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-02 0.351D-01 0.245D-01-0.262D-01-0.506D+00-0.780D+00
 Coeff-Com:  0.695D+00 0.156D+01
 Coeff:     -0.302D-02 0.351D-01 0.245D-01-0.262D-01-0.506D+00-0.780D+00
 Coeff:      0.695D+00 0.156D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.41D-06 MaxDP=3.76D-04 DE=-8.05D-07 OVMax= 1.02D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  1.00D+00  1.07D+00  9.03D-01  1.18D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  2.84D+00
 E= -2901.18995903571     Delta-E=       -0.000001478139 Rises=F Damp=F
 DIIS: error= 3.20D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.18995903571     IErMin= 9 ErrMin= 3.20D-05
 ErrMax= 3.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 3.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-02-0.216D-02 0.355D-01 0.151D+00 0.101D+00-0.520D+00
 Coeff-Com: -0.123D+01 0.339D+00 0.212D+01
 Coeff:     -0.155D-02-0.216D-02 0.355D-01 0.151D+00 0.101D+00-0.520D+00
 Coeff:     -0.123D+01 0.339D+00 0.212D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.15D-06 MaxDP=7.01D-04 DE=-1.48D-06 OVMax= 1.88D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.84D-06    CP:  1.00D+00  1.07D+00  9.13D-01  1.25D+00  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.18996083502     Delta-E=       -0.000001799311 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.18996083502     IErMin=10 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-08 BMatP= 1.93D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-02-0.270D-01-0.115D-02 0.105D+00 0.410D+00 0.353D+00
 Coeff-Com: -0.122D+01-0.854D+00 0.104D+01 0.119D+01
 Coeff:      0.135D-02-0.270D-01-0.115D-02 0.105D+00 0.410D+00 0.353D+00
 Coeff:     -0.122D+01-0.854D+00 0.104D+01 0.119D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.58D-06 MaxDP=5.36D-04 DE=-1.80D-06 OVMax= 1.43D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.00D+00  1.07D+00  9.20D-01  1.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
 E= -2901.18996141021     Delta-E=       -0.000000575192 Rises=F Damp=F
 DIIS: error= 8.29D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.18996141021     IErMin=11 ErrMin= 8.29D-06
 ErrMax= 8.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 7.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.544D-03-0.567D-02-0.608D-02 0.930D-03 0.645D-01 0.191D+00
 Coeff-Com: -0.119D+00-0.185D+00-0.157D+00 0.261D+00 0.954D+00
 Coeff:      0.544D-03-0.567D-02-0.608D-02 0.930D-03 0.645D-01 0.191D+00
 Coeff:     -0.119D+00-0.185D+00-0.157D+00 0.261D+00 0.954D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.22D-07 MaxDP=1.13D-04 DE=-5.75D-07 OVMax= 2.90D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.00D+00  1.07D+00  9.20D-01  1.34D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.19D+00
 E= -2901.18996145319     Delta-E=       -0.000000042977 Rises=F Damp=F
 DIIS: error= 6.83D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.18996145319     IErMin=12 ErrMin= 6.83D-06
 ErrMax= 6.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-09 BMatP= 1.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-03 0.394D-02-0.143D-02-0.194D-01-0.651D-01-0.202D-01
 Coeff-Com:  0.183D+00 0.139D+00-0.225D+00-0.177D+00 0.182D+00 0.999D+00
 Coeff:     -0.131D-03 0.394D-02-0.143D-02-0.194D-01-0.651D-01-0.202D-01
 Coeff:      0.183D+00 0.139D+00-0.225D+00-0.177D+00 0.182D+00 0.999D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=4.17D-05 DE=-4.30D-08 OVMax= 1.10D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.40D-07    CP:  1.00D+00  1.07D+00  9.20D-01  1.34D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.26D+00  1.47D+00
 E= -2901.18996146936     Delta-E=       -0.000000016168 Rises=F Damp=F
 DIIS: error= 6.18D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.18996146936     IErMin=13 ErrMin= 6.18D-06
 ErrMax= 6.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 7.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-03 0.367D-02 0.203D-02-0.448D-02-0.457D-01-0.864D-01
 Coeff-Com:  0.815D-01 0.129D+00 0.214D-01-0.162D+00-0.426D+00 0.267D+00
 Coeff-Com:  0.122D+01
 Coeff:     -0.292D-03 0.367D-02 0.203D-02-0.448D-02-0.457D-01-0.864D-01
 Coeff:      0.815D-01 0.129D+00 0.214D-01-0.162D+00-0.426D+00 0.267D+00
 Coeff:      0.122D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.03D-07 MaxDP=3.86D-05 DE=-1.62D-08 OVMax= 1.04D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.07D+00  9.20D-01  1.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.30D+00  1.94D+00  2.07D+00
 E= -2901.18996148659     Delta-E=       -0.000000017234 Rises=F Damp=F
 DIIS: error= 5.42D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.18996148659     IErMin=14 ErrMin= 5.42D-06
 ErrMax= 5.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 5.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03-0.513D-02 0.111D-02 0.229D-01 0.850D-01 0.344D-01
 Coeff-Com: -0.220D+00-0.176D+00 0.242D+00 0.230D+00-0.137D+00-0.125D+01
 Coeff-Com: -0.170D+00 0.234D+01
 Coeff:      0.204D-03-0.513D-02 0.111D-02 0.229D-01 0.850D-01 0.344D-01
 Coeff:     -0.220D+00-0.176D+00 0.242D+00 0.230D+00-0.137D+00-0.125D+01
 Coeff:     -0.170D+00 0.234D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.34D-07 MaxDP=7.91D-05 DE=-1.72D-08 OVMax= 2.14D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  1.00D+00  1.07D+00  9.19D-01  1.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.36D+00  2.95D+00  3.00D+00  2.88D+00
 E= -2901.18996151648     Delta-E=       -0.000000029889 Rises=F Damp=F
 DIIS: error= 3.71D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.18996151648     IErMin=15 ErrMin= 3.71D-06
 ErrMax= 3.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 4.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-03-0.545D-02-0.602D-03 0.144D-01 0.820D-01 0.672D-01
 Coeff-Com: -0.153D+00-0.197D+00 0.108D+00 0.242D+00 0.269D+00-0.946D+00
 Coeff-Com: -0.102D+01 0.129D+01 0.124D+01
 Coeff:      0.325D-03-0.545D-02-0.602D-03 0.144D-01 0.820D-01 0.672D-01
 Coeff:     -0.153D+00-0.197D+00 0.108D+00 0.242D+00 0.269D+00-0.946D+00
 Coeff:     -0.102D+01 0.129D+01 0.124D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.11D-07 MaxDP=7.67D-05 DE=-2.99D-08 OVMax= 2.06D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.75D-07    CP:  1.00D+00  1.07D+00  9.20D-01  1.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.41D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
 E= -2901.18996153499     Delta-E=       -0.000000018505 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.18996153499     IErMin=16 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 2.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.735D-05 0.110D-02-0.828D-03-0.971D-02-0.191D-01-0.772D-03
 Coeff-Com:  0.102D+00 0.271D-01-0.132D+00-0.498D-01 0.242D+00 0.399D+00
 Coeff-Com: -0.337D+00-0.107D+01 0.611D+00 0.124D+01
 Coeff:      0.735D-05 0.110D-02-0.828D-03-0.971D-02-0.191D-01-0.772D-03
 Coeff:      0.102D+00 0.271D-01-0.132D+00-0.498D-01 0.242D+00 0.399D+00
 Coeff:     -0.337D+00-0.107D+01 0.611D+00 0.124D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.99D-07 MaxDP=6.20D-05 DE=-1.85D-08 OVMax= 1.67D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.00D+00  1.07D+00  9.20D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00
 E= -2901.18996154216     Delta-E=       -0.000000007169 Rises=F Damp=F
 DIIS: error= 6.94D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.18996154216     IErMin=17 ErrMin= 6.94D-07
 ErrMax= 6.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 1.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.703D-04 0.155D-02-0.279D-03-0.599D-02-0.244D-01-0.144D-01
 Coeff-Com:  0.612D-01 0.545D-01-0.636D-01-0.660D-01 0.844D-02 0.335D+00
 Coeff-Com:  0.149D+00-0.636D+00-0.136D+00 0.391D+00 0.946D+00
 Coeff:     -0.703D-04 0.155D-02-0.279D-03-0.599D-02-0.244D-01-0.144D-01
 Coeff:      0.612D-01 0.545D-01-0.636D-01-0.660D-01 0.844D-02 0.335D+00
 Coeff:      0.149D+00-0.636D+00-0.136D+00 0.391D+00 0.946D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=1.97D-05 DE=-7.17D-09 OVMax= 5.29D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.93D-08    CP:  1.00D+00  1.07D+00  9.20D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.59D+00
 E= -2901.18996154270     Delta-E=       -0.000000000539 Rises=F Damp=F
 DIIS: error= 4.62D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.18996154270     IErMin=18 ErrMin= 4.62D-07
 ErrMax= 4.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-11 BMatP= 2.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-04 0.840D-04 0.543D-04 0.394D-03-0.890D-03-0.259D-02
 Coeff-Com: -0.519D-02 0.381D-02 0.106D-01-0.293D-02-0.366D-01 0.200D-02
 Coeff-Com:  0.903D-01 0.577D-01-0.154D+00-0.144D+00 0.207D+00 0.974D+00
 Coeff:     -0.125D-04 0.840D-04 0.543D-04 0.394D-03-0.890D-03-0.259D-02
 Coeff:     -0.519D-02 0.381D-02 0.106D-01-0.293D-02-0.366D-01 0.200D-02
 Coeff:      0.903D-01 0.577D-01-0.154D+00-0.144D+00 0.207D+00 0.974D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.23D-08 MaxDP=5.04D-06 DE=-5.39D-10 OVMax= 1.35D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00  1.07D+00  9.20D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.73D+00  1.23D+00
 E= -2901.18996154287     Delta-E=       -0.000000000177 Rises=F Damp=F
 DIIS: error= 4.34D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.18996154287     IErMin=19 ErrMin= 4.34D-07
 ErrMax= 4.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 5.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.966D-05-0.252D-03 0.991D-04 0.103D-02 0.428D-02 0.129D-02
 Coeff-Com: -0.106D-01-0.918D-02 0.130D-01 0.107D-01-0.685D-02-0.596D-01
 Coeff-Com: -0.155D-01 0.128D+00 0.156D-02-0.933D-01-0.162D+00 0.145D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.966D-05-0.252D-03 0.991D-04 0.103D-02 0.428D-02 0.129D-02
 Coeff:     -0.106D-01-0.918D-02 0.130D-01 0.107D-01-0.685D-02-0.596D-01
 Coeff:     -0.155D-01 0.128D+00 0.156D-02-0.933D-01-0.162D+00 0.145D+00
 Coeff:      0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=1.91D-06 DE=-1.77D-10 OVMax= 5.37D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.41D-09    CP:  1.00D+00  1.07D+00  9.20D-01  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.77D+00  1.32D+00  1.61D+00
 E= -2901.18996154288     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 3.89D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18996154288     IErMin=20 ErrMin= 3.89D-07
 ErrMax= 3.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 2.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.605D-05-0.557D-04-0.166D-04-0.411D-04 0.552D-03 0.178D-02
 Coeff-Com:  0.309D-04-0.874D-03-0.407D-02 0.215D-02 0.150D-01-0.794D-02
 Coeff-Com: -0.462D-01-0.139D-01 0.804D-01 0.630D-01-0.129D+00-0.477D+00
 Coeff-Com:  0.125D+00 0.139D+01
 Coeff:      0.605D-05-0.557D-04-0.166D-04-0.411D-04 0.552D-03 0.178D-02
 Coeff:      0.309D-04-0.874D-03-0.407D-02 0.215D-02 0.150D-01-0.794D-02
 Coeff:     -0.462D-01-0.139D-01 0.804D-01 0.630D-01-0.129D+00-0.477D+00
 Coeff:      0.125D+00 0.139D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=1.93D-06 DE=-2.73D-12 OVMax= 6.90D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.18996154302     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18996154302     IErMin=20 ErrMin= 3.27D-07
 ErrMax= 3.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 2.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-03-0.193D-03-0.863D-03-0.358D-02 0.121D-02 0.757D-02
 Coeff-Com:  0.815D-02-0.137D-01-0.830D-02 0.128D-01 0.557D-01-0.252D-02
 Coeff-Com: -0.136D+00 0.297D-01 0.119D+00 0.138D+00-0.288D+00-0.120D+01
 Coeff-Com:  0.301D+00 0.198D+01
 Coeff:      0.166D-03-0.193D-03-0.863D-03-0.358D-02 0.121D-02 0.757D-02
 Coeff:      0.815D-02-0.137D-01-0.830D-02 0.128D-01 0.557D-01-0.252D-02
 Coeff:     -0.136D+00 0.297D-01 0.119D+00 0.138D+00-0.288D+00-0.120D+01
 Coeff:      0.301D+00 0.198D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=3.61D-06 DE=-1.45D-10 OVMax= 1.34D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  1.00D+00
 E= -2901.18996154313     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 2.01D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18996154313     IErMin=20 ErrMin= 2.01D-07
 ErrMax= 2.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-12 BMatP= 1.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-04-0.621D-04 0.321D-04-0.125D-02 0.137D-02-0.187D-02
 Coeff-Com:  0.284D-02-0.106D-02-0.463D-02 0.129D-01 0.282D-01-0.902D-02
 Coeff-Com: -0.524D-01-0.332D-01 0.106D+00 0.298D+00-0.247D+00-0.986D+00
 Coeff-Com:  0.292D+00 0.160D+01
 Coeff:     -0.465D-04-0.621D-04 0.321D-04-0.125D-02 0.137D-02-0.187D-02
 Coeff:      0.284D-02-0.106D-02-0.463D-02 0.129D-01 0.282D-01-0.902D-02
 Coeff:     -0.524D-01-0.332D-01 0.106D+00 0.298D+00-0.247D+00-0.986D+00
 Coeff:      0.292D+00 0.160D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=3.31D-06 DE=-1.12D-10 OVMax= 1.24D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.48D-09    CP:  1.00D+00  1.87D+00
 E= -2901.18996154318     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 7.92D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18996154318     IErMin=20 ErrMin= 7.92D-08
 ErrMax= 7.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 6.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03 0.275D-03-0.584D-03 0.667D-03-0.964D-03 0.105D-02
 Coeff-Com:  0.357D-03-0.237D-02-0.868D-02 0.480D-02 0.252D-01-0.126D-01
 Coeff-Com: -0.279D-01-0.195D-01 0.865D-01 0.298D+00-0.102D+00-0.542D+00
 Coeff-Com: -0.287D-01 0.133D+01
 Coeff:     -0.118D-03 0.275D-03-0.584D-03 0.667D-03-0.964D-03 0.105D-02
 Coeff:      0.357D-03-0.237D-02-0.868D-02 0.480D-02 0.252D-01-0.126D-01
 Coeff:     -0.279D-01-0.195D-01 0.865D-01 0.298D+00-0.102D+00-0.542D+00
 Coeff:     -0.287D-01 0.133D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=1.42D-06 DE=-4.27D-11 OVMax= 5.25D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.85D-09    CP:  1.00D+00  2.20D+00  1.55D+00
 E= -2901.18996154318     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 2.70D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.18996154318     IErMin=20 ErrMin= 2.70D-08
 ErrMax= 2.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-13 BMatP= 1.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03 0.465D-03-0.595D-03 0.441D-03-0.749D-03 0.668D-03
 Coeff-Com:  0.589D-03-0.765D-02-0.775D-02 0.107D-01 0.134D-01 0.435D-02
 Coeff-Com: -0.379D-01-0.754D-01 0.145D+00 0.302D+00-0.218D+00-0.558D+00
 Coeff-Com:  0.356D+00 0.107D+01
 Coeff:      0.103D-03 0.465D-03-0.595D-03 0.441D-03-0.749D-03 0.668D-03
 Coeff:      0.589D-03-0.765D-02-0.775D-02 0.107D-01 0.134D-01 0.435D-02
 Coeff:     -0.379D-01-0.754D-01 0.145D+00 0.302D+00-0.218D+00-0.558D+00
 Coeff:      0.356D+00 0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.81D-09 MaxDP=7.88D-07 DE=-8.19D-12 OVMax= 2.04D-06

 Error on total polarization charges =  0.01203
 SCF Done:  E(UBHandHLYP) =  -2901.18996154     A.U. after   24 cycles
            NFock= 24  Conv=0.58D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896832723671D+03 PE=-1.078403962386D+04 EE= 3.020841591094D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 09:27:01 2021, MaxMem=   805306368 cpu:      7028.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 09:27:20 2021, MaxMem=   805306368 cpu:        36.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 09:27:21 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 09:30:13 2021, MaxMem=   805306368 cpu:       557.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.94328314D+00-7.50441674D+00 7.10653129D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000504878   -0.000312443    0.000625596
      2        6           0.000180776    0.000115310    0.000263792
      3        1           0.000122120   -0.000223791   -0.000126402
      4        1           0.000263781    0.000939584    0.000055591
      5        1           0.000192053   -0.000083941    0.000186486
      6        1          -0.000647376    0.000319266   -0.000338837
      7        6           0.000225018   -0.000344301    0.000061956
      8        6          -0.000140352    0.001093454    0.001028560
      9        1          -0.000277936    0.000420817    0.002315356
     10        1          -0.001991118   -0.000135583   -0.000488631
     11        1          -0.000106032   -0.000671991   -0.000461030
     12        1           0.000189532   -0.000442868   -0.001800409
     13       29           0.001419599    0.000903196   -0.000231819
     14       17          -0.000011451   -0.000110874   -0.000044690
     15        8          -0.000603541    0.007762652   -0.002551342
     16        8           0.000022846   -0.000220144    0.000655091
     17        1          -0.000447172   -0.000096078   -0.000223738
     18        1           0.000196628   -0.000025723   -0.000410197
     19        1          -0.000370177   -0.001046314    0.000612967
     20        1           0.001534545   -0.006395179    0.001324718
     21        7           0.001174992   -0.001137827   -0.001847831
     22        6           0.002710197    0.001766361    0.001011768
     23        8          -0.003415567   -0.001223455   -0.000752872
     24        8          -0.003581056   -0.000455719    0.000055044
     25        1           0.003197828    0.000816745    0.000058404
     26        1          -0.000837917    0.000356035    0.000653947
     27        1           0.000388715   -0.000691167    0.000511854
     28        1          -0.000589453    0.000069665   -0.000513157
     29        6           0.000195974    0.000720713   -0.000039432
     30        7          -0.001593767   -0.000331051    0.000322719
     31        8           0.000550304    0.000124036    0.000008909
     32        8           0.000879318   -0.001132769    0.000462428
     33        1           0.000341835    0.000097275   -0.000336938
     34        1           0.000327849   -0.000136058    0.000432150
     35        1          -0.000005874   -0.000287834   -0.000480010
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007762652 RMS     0.001384970
 Leave Link  716 at Wed Mar 10 09:30:13 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  51 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   47   48   49   50   51

 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  1  0
 ITU= -1  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1  0
 ITU=  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00127   0.00063   0.00134   0.00156   0.00160
     Eigenvalues ---    0.00231   0.00258   0.00282   0.00324   0.00377
     Eigenvalues ---    0.00410   0.00459   0.00502   0.00523   0.00567
     Eigenvalues ---    0.00629   0.00727   0.00819   0.00997   0.01236
     Eigenvalues ---    0.01378   0.01486   0.01648   0.01728   0.01801
     Eigenvalues ---    0.01988   0.02363   0.02819   0.02977   0.03161
     Eigenvalues ---    0.03883   0.04221   0.04677   0.04812   0.05042
     Eigenvalues ---    0.05313   0.05540   0.05726   0.06099   0.06710
     Eigenvalues ---    0.07098   0.07212   0.07522   0.08521   0.08639
     Eigenvalues ---    0.08699   0.08860   0.09740   0.10037   0.11251
     Eigenvalues ---    0.11452   0.12097   0.12711   0.13422   0.14879
     Eigenvalues ---    0.15503   0.16305   0.17001   0.17326   0.17814
     Eigenvalues ---    0.18472   0.21984   0.22651   0.23375   0.24758
     Eigenvalues ---    0.26346   0.28630   0.28805   0.31962   0.31978
     Eigenvalues ---    0.34225   0.35753   0.48693   0.52611   0.53716
     Eigenvalues ---    0.54647   0.72147   0.73541   0.80021   0.81669
     Eigenvalues ---    0.83691   0.86999   0.88401   0.90710   0.93666
     Eigenvalues ---    0.94607   0.96803   0.99789   0.99970   1.11717
     Eigenvalues ---    1.14599   1.16127   1.22968   1.24944   1.31512
     Eigenvalues ---    1.33285   1.62981   1.93256   1.99398
 Eigenvalue     1 is  -1.27D-03 should be greater than     0.000000 Eigenvector:
                          Z26       Z27       Z21       X19       Z28
   1                    0.37327   0.35682   0.26864  -0.23068   0.22807
                          Y6        X15       X20       Y26       Y5
   1                   -0.21411  -0.21203  -0.20521  -0.19441   0.16434
 RFO step:  Lambda=-1.79587938D-03 EMin=-1.27189494D-03
 Quartic linear search produced a step of -0.14310.
 Maximum step size (   0.212) exceeded in Quadratic search.
    -- Step size scaled by   0.301
 TrRot=  0.001951  0.002106  0.002276 -0.983291  0.000753  0.983166
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.80858   0.00050   0.00087  -0.01139  -0.00934  -7.81792
    Y1       -3.54790  -0.00031   0.00195  -0.02200  -0.01647  -3.56438
    Z1       -0.78373   0.00063   0.00023  -0.00230   0.00123  -0.78250
    X2       -5.37543   0.00018   0.00090  -0.01542  -0.01269  -5.38812
    Y2       -2.93133   0.00012  -0.00090   0.01052   0.01202  -2.91931
    Z2        0.60290   0.00026   0.00201  -0.00672  -0.00201   0.60089
    X3       -9.35950   0.00012   0.00176  -0.02118  -0.01776  -9.37726
    Y3       -2.52559  -0.00022   0.00505  -0.02425  -0.01596  -2.54155
    Z3        0.07628  -0.00013  -0.00105  -0.01385  -0.01031   0.06598
    X4       -8.25646   0.00026  -0.00175   0.00409   0.00335  -8.25310
    Y4       -5.54194   0.00094   0.00265  -0.02521  -0.01905  -5.56099
    Z4       -0.61081   0.00006   0.00218   0.01734   0.02176  -0.58905
    X5       -7.70147   0.00019   0.00160  -0.01563  -0.01362  -7.71509
    Y5       -3.04914  -0.00008   0.00024  -0.04241  -0.03736  -3.08650
    Z5       -2.76841   0.00019  -0.00069  -0.00882  -0.00595  -2.77436
    X6       -5.48520  -0.00065  -0.00091  -0.01572  -0.01405  -5.49924
    Y6       -3.56290   0.00032  -0.00296   0.04100   0.03923  -3.52367
    Z6        2.55334  -0.00034   0.00118   0.00342   0.00696   2.56030
    X7        6.35268   0.00023  -0.00002  -0.00377  -0.00167   6.35101
    Y7        5.35893  -0.00034   0.00021  -0.00678  -0.00452   5.35442
    Z7       -1.19354   0.00006   0.00152  -0.00451  -0.00001  -1.19354
    X8        4.71811  -0.00014  -0.00190   0.00286   0.00361   4.72173
    Y8        3.73127   0.00109  -0.00032   0.00038   0.00124   3.73251
    Z8        0.53650   0.00103  -0.00075   0.00675   0.00864   0.54514
    X9        6.21157  -0.00028   0.00255   0.00050   0.00427   6.21584
    Y9        4.75460   0.00042   0.00029  -0.01958  -0.01599   4.73861
    Z9       -3.15324   0.00232   0.00126   0.00436   0.00827  -3.14497
   X10        8.30807  -0.00199  -0.00073  -0.01202  -0.01040   8.29767
   Y10        5.19886  -0.00014   0.00072   0.00187   0.00403   5.20289
   Z10       -0.59108  -0.00049   0.00404  -0.00369   0.00242  -0.58866
   X11        5.85771  -0.00011  -0.00075  -0.00511  -0.00345   5.85426
   Y11        7.34578  -0.00067   0.00023  -0.00734  -0.00505   7.34073
   Z11       -1.07047  -0.00046   0.00109  -0.02678  -0.02126  -1.09173
   X12        4.80788   0.00019  -0.00412   0.01051   0.00993   4.81781
   Y12        4.48414  -0.00044  -0.00082   0.00386   0.00301   4.48715
   Z12        2.45317  -0.00180  -0.00066   0.00151   0.00393   2.45711
   X13        2.56656   0.00142   0.00392   0.01791   0.02383   2.59039
   Y13       -1.45313   0.00090   0.00144   0.01079   0.01368  -1.43946
   Z13        0.53221  -0.00023  -0.00144   0.00655   0.00540   0.53761
   X14        4.76270  -0.00001   0.00154   0.00118   0.00452   4.76722
   Y14       -5.04196  -0.00011   0.00039  -0.00581  -0.00462  -5.04658
   Z14        1.15338  -0.00004   0.00103  -0.01742  -0.01926   1.13412
   X15        1.25897  -0.00060  -0.00609   0.04608   0.04379   1.30276
   Y15       -0.92695   0.00776   0.00202  -0.01282  -0.01183  -0.93878
   Z15        4.72664  -0.00255  -0.00012   0.00682   0.00784   4.73449
   X16        3.22614   0.00002   0.00099  -0.01222  -0.01107   3.21508
   Y16       -1.35198  -0.00022  -0.00164   0.00498   0.00747  -1.34451
   Z16       -3.86920   0.00066  -0.00174   0.00658   0.00493  -3.86427
   X17        4.11195  -0.00045   0.00019  -0.01990  -0.01998   4.09197
   Y17       -2.79439  -0.00010  -0.00125   0.00398   0.00715  -2.78724
   Z17       -4.49214  -0.00022  -0.00379  -0.00092  -0.00589  -4.49803
   X18        1.83898   0.00020   0.00108  -0.01364  -0.01283   1.82615
   Y18       -1.09060  -0.00003   0.00014   0.01200   0.01714  -1.07346
   Z18       -4.99050  -0.00041  -0.00275   0.00542   0.00351  -4.98699
   X19        0.35993  -0.00037  -0.00539   0.06226   0.06093   0.42087
   Y19       -2.14418  -0.00105   0.00025  -0.03779  -0.03906  -2.18324
   Z19        5.70147   0.00061   0.00146  -0.00081   0.00139   5.70286
   X20        0.58570   0.00153  -0.00614   0.03029   0.02835   0.61405
   Y20        0.69671  -0.00640   0.00130  -0.02676  -0.02668   0.67003
   Z20        5.17098   0.00132  -0.00318   0.01205   0.01132   5.18230
   X21       -4.95759   0.00117   0.00298  -0.02851  -0.02332  -4.98091
   Y21       -0.13745  -0.00114  -0.00156   0.01284   0.01360  -0.12385
   Z21        0.69263  -0.00185   0.00612  -0.05016  -0.03976   0.65287
   X22       -2.96562   0.00271   0.00108  -0.00708  -0.00472  -2.97034
   Y22       -4.13883   0.00177  -0.00024   0.00856   0.01105  -4.12779
   Z22       -0.40776   0.00101   0.00098   0.01249   0.01440  -0.39337
   X23       -0.97947  -0.00342   0.00050  -0.01588  -0.01389  -0.99336
   Y23       -3.04838  -0.00122  -0.00086   0.02193   0.02343  -3.02496
   Z23       -0.21336  -0.00075   0.00157   0.00036   0.00272  -0.21065
   X24       -3.06942  -0.00358   0.00092   0.00671   0.00823  -3.06119
   Y24       -6.39868  -0.00046   0.00176  -0.00274   0.00234  -6.39635
   Z24       -1.35661   0.00006  -0.00482   0.03184   0.02656  -1.33005
   X25       -4.75285   0.00320   0.00134   0.01227   0.01406  -4.73878
   Y25       -7.06697   0.00082   0.00168  -0.01495  -0.00966  -7.07663
   Z25       -1.48196   0.00006  -0.00498   0.02973   0.02457  -1.45739
   X26       -5.91015  -0.00084   0.00305  -0.03733  -0.03138  -5.94153
   Y26        0.65383   0.00036  -0.00236   0.03377   0.03295   0.68678
   Z26        2.15156   0.00065   0.00657  -0.06770  -0.05595   2.09562
   X27       -5.56521   0.00039   0.00502  -0.02382  -0.01717  -5.58238
   Y27        0.72047  -0.00069   0.00111  -0.01998  -0.01546   0.70501
   Z27       -0.91500   0.00051   0.00696  -0.06549  -0.05349  -0.96848
   X28       -3.08764  -0.00059   0.00336  -0.03405  -0.02834  -3.11598
   Y28        0.29925   0.00007  -0.00380   0.02278   0.02094   0.32018
   Z28        0.88749  -0.00051   0.00760  -0.04632  -0.03494   0.85254
   X29        1.91553   0.00020  -0.00079   0.00560   0.00719   1.92272
   Y29        3.76284   0.00072  -0.00069   0.00290   0.00412   3.76696
   Z29       -0.08631  -0.00004  -0.00390   0.01410   0.01404  -0.07228
   X30        5.53905  -0.00159  -0.00156  -0.00007   0.00072   5.53976
   Y30        1.07987  -0.00033  -0.00044  -0.00153  -0.00095   1.07891
   Z30        0.62371   0.00032  -0.00012   0.00926   0.00979   0.63349
   X31        0.65983   0.00055   0.00048   0.00840   0.01105   0.67088
   Y31        1.83481   0.00012  -0.00101   0.00314   0.00417   1.83898
   Z31       -0.02809   0.00001  -0.00529   0.00862   0.00648  -0.02161
   X32        0.77956   0.00088  -0.00059   0.00798   0.00984   0.78940
   Y32        5.87847  -0.00113  -0.00090   0.00460   0.00606   5.88454
   Z32       -0.58101   0.00046  -0.00551   0.02290   0.02303  -0.55798
   X33        1.87934   0.00034  -0.00073   0.00960   0.01150   1.89084
   Y33        7.31473   0.00010  -0.00080   0.00336   0.00477   7.31951
   Z33       -0.57061  -0.00034  -0.00500   0.02274   0.02381  -0.54680
   X34        6.67923   0.00033  -0.00158   0.00105   0.00241   6.68164
   Y34        0.78716  -0.00014   0.00006  -0.00298  -0.00298   0.78419
   Z34        2.11807   0.00043   0.00024   0.00772   0.00794   2.12601
   X35        6.55752  -0.00001  -0.00109  -0.00248  -0.00192   6.55561
   Y35        0.65890  -0.00029  -0.00093  -0.00369  -0.00276   0.65615
   Z35       -0.93183  -0.00048  -0.00024   0.00819   0.00790  -0.92393
         Item               Value     Threshold  Converged?
 Maximum Force            0.007763     0.000450     NO 
 RMS     Force            0.001385     0.000300     NO 
 Maximum Displacement     0.060934     0.001800     NO 
 RMS     Displacement     0.018612     0.001200     NO 
 Predicted change in Energy=-3.247537D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 09:30:13 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.137065   -1.886187   -0.414082
      2          6           0       -2.851269   -1.544830    0.317977
      3          1           0       -4.962231   -1.344931    0.034914
      4          1           0       -4.367354   -2.942751   -0.311713
      5          1           0       -4.082648   -1.633303   -1.468129
      6          1           0       -2.910075   -1.864647    1.354852
      7          6           0        3.360808    2.833436   -0.631596
      8          6           0        2.498630    1.975160    0.288476
      9          1           0        3.289280    2.507563   -1.664248
     10          1           0        4.390935    2.753251   -0.311506
     11          1           0        3.097942    3.884549   -0.577720
     12          1           0        2.549475    2.374498    1.300245
     13         29           0        1.370774   -0.761727    0.284493
     14         17           0        2.522702   -2.670534    0.600149
     15          8           0        0.689391   -0.496782    2.505383
     16          8           0        1.701346   -0.711485   -2.044884
     17          1           0        2.165376   -1.474944   -2.380255
     18          1           0        0.966357   -0.568050   -2.639002
     19          1           0        0.222714   -1.155319    3.017822
     20          1           0        0.324941    0.354566    2.742354
     21          7           0       -2.635784   -0.065538    0.345483
     22          6           0       -1.571838   -2.184330   -0.208160
     23          8           0       -0.525663   -1.600738   -0.111469
     24          8           0       -1.619912   -3.384801   -0.703832
     25          1           0       -2.507655   -3.744791   -0.771220
     26          1           0       -3.144122    0.363427    1.108952
     27          1           0       -2.954069    0.373076   -0.512499
     28          1           0       -1.648906    0.169433    0.451147
     29          6           0        1.017460    1.993387   -0.038247
     30          7           0        2.931517    0.570936    0.335230
     31          8           0        0.355012    0.973146   -0.011438
     32          8           0        0.417730    3.113963   -0.295270
     33          1           0        1.000589    3.873316   -0.289352
     34          1           0        3.535773    0.414974    1.125038
     35          1           0        3.469079    0.347219   -0.488925
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518455   0.000000
     3  H    1.084183   2.139215   0.000000
     4  H    1.086204   2.156202   1.739844   0.000000
     5  H    1.085324   2.171243   1.765209   1.770031   0.000000
     6  H    2.152928   1.086670   2.494731   2.462400   3.065562
     7  C    8.862294   7.659034   9.336807   9.653557   8.721042
     8  C    7.709477   6.404110   8.170174   8.466866   7.708429
     9  H    8.718862   7.619544   9.263708   9.495226   8.457574
    10  H    9.708847   8.445074  10.217476  10.447587   9.611516
    11  H    9.255998   8.103921   9.627521  10.119952   9.099472
    12  H    8.111854   6.744925   8.477083   8.872095   8.228694
    13  Cu   5.664689   4.294184   6.364696   6.167531   5.794060
    14  Cl   6.782061   5.497853   7.622396   6.955463   6.998876
    15  O    5.809337   4.291785   6.226026   6.284064   6.312910
    16  O    6.174664   5.196525   7.009284   6.694143   5.885318
    17  H    6.614810   5.696671   7.526800   7.007844   6.316237
    18  H    5.721247   4.926671   6.549925   6.285217   5.291328
    19  H    5.596410   4.109775   5.984759   5.945540   6.236054
    20  H    5.907077   4.424208   6.178406   6.497481   6.411445
    21  N    2.479021   1.495157   2.673135   3.421782   2.800088
    22  C    2.590691   1.524048   3.501205   2.898420   2.862746
    23  O    3.635283   2.365585   4.446346   4.074272   3.807063
    24  O    2.943783   2.438407   3.984709   2.810268   3.117204
    25  H    2.497385   2.478760   3.526205   2.076751   2.724824
    26  H    2.892461   2.086348   2.716167   3.800711   3.392508
    27  H    2.552143   2.092516   2.698874   3.610042   2.492484
    28  H    3.341426   2.098120   3.666697   4.202096   3.585607
    29  C    6.462312   5.254802   6.848826   7.310025   6.419388
    30  N    7.520889   6.157709   8.128468   8.126380   7.570289
    31  O    5.340100   4.090105   5.800750   6.142081   5.348677
    32  O    6.764745   5.724228   6.995337   7.718879   6.645716
    33  H    7.718998   6.675475   7.930351   8.676064   7.586281
    34  H    8.157001   6.729523   8.746525   8.706204   8.304233
    35  H    7.927618   6.646634   8.615379   8.500882   7.868283
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.083436   0.000000
     8  C    6.718286   1.525294   0.000000
     9  H    8.164753   1.085209   2.172950   0.000000
    10  H    8.798096   1.081689   2.132187   1.761794   0.000000
    11  H    8.537233   1.084822   2.180650   1.764438   1.738544
    12  H    6.912309   2.144970   1.088914   3.058306   2.476322
    13  Cu   4.548381   4.210066   2.960173   4.262220   4.672437
    14  Cl   5.543834   5.702044   4.656200   5.703317   5.808516
    15  O    4.018822   5.297873   3.781338   5.759456   5.674417
    16  O    5.844073   4.161450   3.646682   3.609528   4.716237
    17  H    6.313723   4.800938   4.374517   4.199547   5.206772
    18  H    5.714785   4.618785   4.169640   3.975615   5.308109
    19  H    3.617040   6.251085   4.735929   6.688970   6.613276
    20  H    4.161177   5.171540   3.656880   5.730693   5.622460
    21  N    2.081070   6.731854   5.525388   6.765076   7.599474
    22  C    2.082326   7.048991   5.840952   6.911188   7.742420
    23  O    2.811613   5.919214   4.700357   5.817478   6.570402
    24  O    2.865933   7.967388   6.832002   7.729329   8.599994
    25  H    2.866543   8.816543   7.674874   8.572858   9.488227
    26  H    2.253787   7.172487   5.925497   7.326433   8.031566
    27  H    2.914848   6.778291   5.739352   6.697908   7.723647
    28  H    2.558263   5.776373   4.526496   5.858962   6.613429
    29  C    5.678968   2.559107   1.516887   2.840673   3.468775
    30  N    6.410608   2.497589   1.470177   2.806498   2.703825
    31  O    4.536586   3.588884   2.385179   3.700830   4.421255
    32  O    6.211582   2.975486   2.442903   3.238459   3.989578
    33  H    7.135889   2.601752   2.486163   2.998954   3.570642
    34  H    6.840939   2.994217   2.051751   3.495683   2.874457
    35  H    6.998962   2.492660   2.048491   2.465928   2.582690
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.471401   0.000000
    13  Cu   5.031342   3.500999   0.000000
    14  Cl   6.684863   5.093447   2.251693   0.000000
    15  O    5.873900   3.627191   2.338125   3.422885   0.000000
    16  O    5.022607   4.629525   2.353253   3.392448   4.666377
    17  H    5.730879   5.339646   2.870706   3.231087   5.196613
    18  H    5.349595   5.165512   2.957682   4.163502   5.152327
    19  H    6.826063   4.563277   2.990659   3.664828   0.956062
    20  H    5.583297   3.332920   2.894988   4.309341   0.955914
    21  N    7.023611   5.809669   4.067051   5.784534   3.988474
    22  C    7.666467   6.327987   3.305370   4.201787   3.914625
    23  O    6.590620   5.220336   2.111208   3.308080   3.089172
    24  O    8.667035   7.387126   4.098964   4.401340   4.896182
    25  H    9.469266   8.204342   5.005538   5.323455   5.613091
    26  H    7.362508   6.041361   4.725461   6.447999   4.169627
    27  H    6.997252   6.130312   4.541722   6.363691   4.810308
    28  H    6.114999   4.817643   3.164380   5.048755   3.182980
    29  C    2.862853   2.069753   2.796363   4.942213   3.574720
    30  N    3.441105   2.080876   2.052921   3.277872   3.297986
    31  O    4.039877   2.915470   2.032027   4.283612   2.933749
    32  O    2.803054   2.763478   4.033038   6.220377   4.577656
    33  H    2.117114   2.678119   4.685078   6.777168   5.196647
    34  H    3.889605   2.200730   2.603529   3.289708   3.292194
    35  H    3.557855   2.855987   2.496162   3.344928   4.171916
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954289   0.000000
    18  H    0.955906   1.525468   0.000000
    19  H    5.292857   5.745897   5.735638   0.000000
    20  H    5.093977   5.742423   5.497420   1.538208   0.000000
    21  N    4.994177   5.698000   4.704795   4.062023   3.832411
    22  C    4.031943   4.380410   3.868306   3.832263   4.330046
    23  O    3.080330   3.522060   3.111429   3.248219   3.562449
    24  O    4.469429   4.559205   4.285762   4.713445   5.444402
    25  H    5.342177   5.438604   5.064490   5.340142   6.097010
    26  H    5.880533   6.613995   5.640110   4.157638   3.834381
    27  H    5.019698   5.754338   4.558232   4.989099   4.620208
    28  H    4.269704   5.026884   4.114912   3.441766   3.029848
    29  C    3.436660   4.339590   3.650685   4.459320   3.301069
    30  N    2.970332   3.485177   3.742352   4.184958   3.554617
    31  O    2.964035   3.857701   3.106947   3.704630   2.822573
    32  O    4.398053   5.334744   4.399010   5.407530   4.104880
    33  H    4.959168   5.859393   5.024715   6.068745   4.693543
    34  H    3.831767   4.211515   4.662212   4.126114   3.595664
    35  H    2.582004   2.932072   3.424056   5.009370   4.508528
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.434703   0.000000
    23  O    2.649199   1.201837   0.000000
    24  O    3.626371   1.299666   2.175122   0.000000
    25  H    3.847122   1.904686   2.993414   0.960324   0.000000
    26  H    1.012572   3.270768   3.493379   4.433804   4.562630
    27  H    1.014801   2.922928   3.154984   3.992271   4.150067
    28  H    1.019953   2.445573   2.170649   3.737298   4.189604
    29  C    4.211011   4.917993   3.912075   6.026910   6.774244
    30  N    5.603575   5.307257   4.107043   6.119070   7.030955
    31  O    3.186082   3.704202   2.722219   4.834402   5.570554
    32  O    4.454632   5.660202   4.811671   6.822965   7.471742
    33  H    5.398222   6.581721   5.685627   7.727812   8.400925
    34  H    6.239128   5.884003   4.699713   6.660641   7.577761
    35  H    6.175432   5.647868   4.460378   6.314427   7.248834
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.632580   0.000000
    28  H    1.644995   1.635094   0.000000
    29  C    4.614282   4.315480   3.267388   0.000000
    30  N    6.128221   5.949615   4.599448   2.413808   0.000000
    31  O    3.724375   3.400171   2.208082   1.216737   2.630652
    32  O    4.714242   4.350711   3.674014   1.296698   3.630928
    33  H    5.608316   5.285905   4.613774   1.896699   3.876119
    34  H    6.680113   6.693380   5.234054   3.191633   1.006601
    35  H    6.803521   6.423243   5.206642   2.987210   1.009086
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.160461   0.000000
    33  H    2.984123   0.957275   0.000000
    34  H    3.423503   4.361652   4.515283   0.000000
    35  H    3.212039   4.123482   4.308901   1.616761   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.87D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.650807   -1.444160   -0.346970
      2          6           0        3.390301   -0.946322    0.337857
      3          1           0        5.024142   -2.317633    0.175639
      4          1           0        5.435379   -0.694609   -0.297366
      5          1           0        4.471834   -1.705260   -1.385105
      6          1           0        3.610738   -0.633884    1.355031
      7          6           0       -4.200881   -1.144283   -0.659921
      8          6           0       -3.012439   -0.848038    0.249126
      9          1           0       -3.949977   -0.997425   -1.705462
     10          1           0       -5.009413   -0.475036   -0.398320
     11          1           0       -4.576164   -2.153659   -0.528919
     12          1           0       -3.287467   -1.068687    1.279372
     13         29           0       -0.538958    0.774251    0.136448
     14         17           0       -0.418112    3.018345    0.276292
     15          8           0       -0.142956    0.349060    2.401227
     16          8           0       -0.821768    0.734343   -2.199408
     17          1           0       -0.772467    1.597300   -2.603810
     18          1           0       -0.290528    0.156905   -2.745400
     19          1           0        0.609461    0.670392    2.895867
     20          1           0       -0.323251   -0.538228    2.707795
     21          7           0        2.378821   -2.042269    0.444161
     22          6           0        2.697586    0.256856   -0.290818
     23          8           0        1.503705    0.370480   -0.212397
     24          8           0        3.417440    1.179986   -0.855418
     25          1           0        4.354238    0.973297   -0.899131
     26          1           0        2.551112   -2.620637    1.257247
     27          1           0        2.401610   -2.650019   -0.368208
     28          1           0        1.430224   -1.673922    0.513370
     29          6           0       -1.796284   -1.719784    0.000184
     30          7           0       -2.579548    0.555645    0.188299
     31          8           0       -0.674499   -1.248569   -0.001256
     32          8           0       -1.929875   -2.999931   -0.157309
     33          1           0       -2.839216   -3.298226   -0.135034
     34          1           0       -2.997279    1.085520    0.935278
     35          1           0       -2.891107    0.976481   -0.674303
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4999750      0.2797644      0.2167048
 Leave Link  202 at Wed Mar 10 09:30:13 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1964.8316555712 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2687
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     169
 GePol: Fraction of low-weight points (<1% of avg)   =       6.29%
 GePol: Cavity surface area                          =    355.331 Ang**2
 GePol: Cavity volume                                =    367.411 Ang**3
 Leave Link  301 at Wed Mar 10 09:30:13 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.44D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 09:30:14 2021, MaxMem=   805306368 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 09:30:14 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001249    0.000620   -0.001048 Ang=   0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77631561470    
 Leave Link  401 at Wed Mar 10 09:30:25 2021, MaxMem=   805306368 cpu:        42.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21659907.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2687.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.30D-15 for   2159   1790.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2661.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.28D-10 for   2453   2050.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.89D-15 for    486.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.44D-15 for   2216    561.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   1057.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.18D-16 for   2645    961.
 E= -2901.18961990684    
 DIIS: error= 4.80D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18961990684     IErMin= 1 ErrMin= 4.80D-04
 ErrMax= 4.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.64D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=2.33D-02              OVMax= 3.72D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.98D-04    CP:  1.00D+00
 E= -2901.19014445800     Delta-E=       -0.000524551159 Rises=F Damp=F
 DIIS: error= 9.35D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19014445800     IErMin= 2 ErrMin= 9.35D-05
 ErrMax= 9.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-05 BMatP= 1.64D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.524D-01 0.105D+01
 Coeff:     -0.524D-01 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.82D-05 MaxDP=2.38D-03 DE=-5.25D-04 OVMax= 1.20D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.59D-05    CP:  1.00D+00  1.06D+00
 E= -2901.19015618982     Delta-E=       -0.000011731815 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19015618982     IErMin= 2 ErrMin= 9.35D-05
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 7.61D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03
 Coeff-Com: -0.647D-01 0.567D+00 0.497D+00
 Coeff-En:   0.000D+00 0.173D+00 0.827D+00
 Coeff:     -0.646D-01 0.567D+00 0.498D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=2.52D-03 DE=-1.17D-05 OVMax= 8.66D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.90D-06    CP:  1.00D+00  1.08D+00  7.41D-01
 E= -2901.19016968160     Delta-E=       -0.000013491780 Rises=F Damp=F
 DIIS: error= 2.52D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19016968160     IErMin= 4 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 7.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-01 0.782D-01 0.167D+00 0.771D+00
 Coeff:     -0.163D-01 0.782D-01 0.167D+00 0.771D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.97D-06 MaxDP=4.59D-04 DE=-1.35D-05 OVMax= 2.59D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.62D-06    CP:  1.00D+00  1.08D+00  7.85D-01  1.08D+00
 E= -2901.19017021838     Delta-E=       -0.000000536778 Rises=F Damp=F
 DIIS: error= 2.12D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19017021838     IErMin= 5 ErrMin= 2.12D-05
 ErrMax= 2.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-07 BMatP= 2.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-02-0.226D-01 0.320D-01 0.397D+00 0.595D+00
 Coeff:     -0.134D-02-0.226D-01 0.320D-01 0.397D+00 0.595D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=1.16D-04 DE=-5.37D-07 OVMax= 1.27D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.82D-07    CP:  1.00D+00  1.08D+00  7.97D-01  1.11D+00  9.35D-01
 E= -2901.19017037678     Delta-E=       -0.000000158400 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19017037678     IErMin= 6 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 7.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-02-0.217D-01-0.947D-02 0.673D-01 0.265D+00 0.697D+00
 Coeff:      0.170D-02-0.217D-01-0.947D-02 0.673D-01 0.265D+00 0.697D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.48D-07 MaxDP=4.50D-05 DE=-1.58D-07 OVMax= 1.37D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.27D-07    CP:  1.00D+00  1.08D+00  8.02D-01  1.13D+00  9.59D-01
                    CP:  1.23D+00
 E= -2901.19017044985     Delta-E=       -0.000000073076 Rises=F Damp=F
 DIIS: error= 1.95D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19017044985     IErMin= 7 ErrMin= 1.95D-05
 ErrMax= 1.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-08 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D-03-0.531D-02-0.992D-02-0.450D-01 0.278D-02 0.320D+00
 Coeff-Com:  0.737D+00
 Coeff:      0.976D-03-0.531D-02-0.992D-02-0.450D-01 0.278D-02 0.320D+00
 Coeff:      0.737D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.42D-07 MaxDP=4.97D-05 DE=-7.31D-08 OVMax= 1.48D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  1.00D+00  1.08D+00  8.04D-01  1.14D+00  1.01D+00
                    CP:  1.47D+00  1.40D+00
 E= -2901.19017051339     Delta-E=       -0.000000063532 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19017051339     IErMin= 8 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 5.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.868D-03 0.119D-01 0.473D-02-0.349D-01-0.141D+00-0.333D+00
 Coeff-Com:  0.205D-01 0.147D+01
 Coeff:     -0.868D-03 0.119D-01 0.473D-02-0.349D-01-0.141D+00-0.333D+00
 Coeff:      0.205D-01 0.147D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.04D-07 MaxDP=9.76D-05 DE=-6.35D-08 OVMax= 3.04D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.80D-07    CP:  1.00D+00  1.08D+00  8.05D-01  1.15D+00  1.07D+00
                    CP:  1.83D+00  2.26D+00  2.25D+00
 E= -2901.19017062350     Delta-E=       -0.000000110112 Rises=F Damp=F
 DIIS: error= 1.59D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19017062350     IErMin= 9 ErrMin= 1.59D-05
 ErrMax= 1.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 3.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.968D-03 0.593D-02 0.856D-02 0.400D-01-0.122D-01-0.312D+00
 Coeff-Com: -0.656D+00 0.102D+00 0.182D+01
 Coeff:     -0.968D-03 0.593D-02 0.856D-02 0.400D-01-0.122D-01-0.312D+00
 Coeff:     -0.656D+00 0.102D+00 0.182D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.66D-04 DE=-1.10D-07 OVMax= 5.17D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  1.00D+00  1.08D+00  8.05D-01  1.15D+00  1.14D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  2.63D+00
 E= -2901.19017077272     Delta-E=       -0.000000149222 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19017077272     IErMin=10 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 2.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.866D-03-0.160D-01-0.337D-02 0.787D-01 0.225D+00 0.334D+00
 Coeff-Com: -0.314D+00-0.227D+01 0.999D+00 0.196D+01
 Coeff:      0.866D-03-0.160D-01-0.337D-02 0.787D-01 0.225D+00 0.334D+00
 Coeff:     -0.314D+00-0.227D+01 0.999D+00 0.196D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=3.06D-04 DE=-1.49D-07 OVMax= 9.54D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.00D+00  1.08D+00  8.06D-01  1.17D+00  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19017093022     Delta-E=       -0.000000157502 Rises=F Damp=F
 DIIS: error= 3.49D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19017093022     IErMin=11 ErrMin= 3.49D-06
 ErrMax= 3.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 1.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-03-0.628D-02-0.303D-02 0.870D-02 0.686D-01 0.171D+00
 Coeff-Com:  0.157D+00-0.654D+00-0.319D+00 0.519D+00 0.106D+01
 Coeff:      0.521D-03-0.628D-02-0.303D-02 0.870D-02 0.686D-01 0.171D+00
 Coeff:      0.157D+00-0.654D+00-0.319D+00 0.519D+00 0.106D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.12D-07 MaxDP=1.09D-04 DE=-1.58D-07 OVMax= 3.35D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  1.00D+00  1.08D+00  8.07D-01  1.18D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00
 E= -2901.19017094980     Delta-E=       -0.000000019581 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19017094980     IErMin=12 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 3.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-04 0.115D-02-0.272D-03-0.140D-01-0.238D-01-0.132D-01
 Coeff-Com:  0.130D+00 0.264D+00-0.337D+00-0.254D+00 0.386D+00 0.862D+00
 Coeff:      0.154D-04 0.115D-02-0.272D-03-0.140D-01-0.238D-01-0.132D-01
 Coeff:      0.130D+00 0.264D+00-0.337D+00-0.254D+00 0.386D+00 0.862D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=2.71D-05 DE=-1.96D-08 OVMax= 8.05D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.75D-08    CP:  1.00D+00  1.08D+00  8.07D-01  1.18D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.30D+00
 E= -2901.19017095218     Delta-E=       -0.000000002383 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19017095218     IErMin=13 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 1.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.171D-02 0.529D-03-0.670D-02-0.218D-01-0.420D-01
 Coeff-Com:  0.110D-01 0.221D+00-0.414D-01-0.190D+00-0.967D-01 0.284D+00
 Coeff-Com:  0.880D+00
 Coeff:     -0.105D-03 0.171D-02 0.529D-03-0.670D-02-0.218D-01-0.420D-01
 Coeff:      0.110D-01 0.221D+00-0.414D-01-0.190D+00-0.967D-01 0.284D+00
 Coeff:      0.880D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.70D-08 MaxDP=7.98D-06 DE=-2.38D-09 OVMax= 2.15D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.03D-08    CP:  1.00D+00  1.08D+00  8.07D-01  1.18D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.36D+00  1.30D+00
 E= -2901.19017095314     Delta-E=       -0.000000000955 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19017095314     IErMin=14 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 5.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.372D-04 0.101D-03 0.248D-03 0.295D-02 0.323D-02-0.878D-02
 Coeff-Com: -0.428D-01-0.297D-01 0.112D+00 0.335D-01-0.177D+00-0.234D+00
 Coeff-Com:  0.269D+00 0.107D+01
 Coeff:     -0.372D-04 0.101D-03 0.248D-03 0.295D-02 0.323D-02-0.878D-02
 Coeff:     -0.428D-01-0.297D-01 0.112D+00 0.335D-01-0.177D+00-0.234D+00
 Coeff:      0.269D+00 0.107D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.07D-08 MaxDP=8.64D-06 DE=-9.55D-10 OVMax= 2.27D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.00D+00  1.08D+00  8.07D-01  1.18D+00  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  1.41D+00  1.67D+00  1.88D+00
 E= -2901.19017095401     Delta-E=       -0.000000000873 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19017095401     IErMin=15 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 3.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.177D-02-0.513D-03 0.760D-02 0.241D-01 0.413D-01
 Coeff-Com: -0.227D-01-0.232D+00 0.677D-01 0.200D+00 0.569D-01-0.341D+00
 Coeff-Com: -0.828D+00 0.194D+00 0.183D+01
 Coeff:      0.103D-03-0.177D-02-0.513D-03 0.760D-02 0.241D-01 0.413D-01
 Coeff:     -0.227D-01-0.232D+00 0.677D-01 0.200D+00 0.569D-01-0.341D+00
 Coeff:     -0.828D+00 0.194D+00 0.183D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=1.77D-05 DE=-8.73D-10 OVMax= 4.63D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.49D-08    CP:  1.00D+00  1.08D+00  8.07D-01  1.18D+00  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00  1.48D+00  2.35D+00  3.00D+00  2.85D+00
 E= -2901.19017095565     Delta-E=       -0.000000001640 Rises=F Damp=F
 DIIS: error= 9.16D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19017095565     IErMin=16 ErrMin= 9.16D-07
 ErrMax= 9.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-04-0.208D-03-0.385D-03-0.232D-02-0.298D-02 0.148D-01
 Coeff-Com:  0.375D-01 0.319D-01-0.119D+00-0.318D-01 0.180D+00 0.237D+00
 Coeff-Com: -0.258D+00-0.113D+01-0.417D-01 0.209D+01
 Coeff:      0.462D-04-0.208D-03-0.385D-03-0.232D-02-0.298D-02 0.148D-01
 Coeff:      0.375D-01 0.319D-01-0.119D+00-0.318D-01 0.180D+00 0.237D+00
 Coeff:     -0.258D+00-0.113D+01-0.417D-01 0.209D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.68D-05 DE=-1.64D-09 OVMax= 7.03D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  1.08D+00  8.07D-01  1.18D+00  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.59D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2901.19017095726     Delta-E=       -0.000000001613 Rises=F Damp=F
 DIIS: error= 5.61D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19017095726     IErMin=17 ErrMin= 5.61D-07
 ErrMax= 5.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-11 BMatP= 1.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.564D-04 0.127D-02 0.132D-03-0.717D-02-0.203D-01-0.242D-01
 Coeff-Com:  0.346D-01 0.196D+00-0.111D+00-0.170D+00 0.467D-01 0.378D+00
 Coeff-Com:  0.514D+00-0.728D+00-0.145D+01 0.110D+01 0.125D+01
 Coeff:     -0.564D-04 0.127D-02 0.132D-03-0.717D-02-0.203D-01-0.242D-01
 Coeff:      0.346D-01 0.196D+00-0.111D+00-0.170D+00 0.467D-01 0.378D+00
 Coeff:      0.514D+00-0.728D+00-0.145D+01 0.110D+01 0.125D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=2.34D-05 DE=-1.61D-09 OVMax= 6.15D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.35D-08    CP:  1.00D+00  1.08D+00  8.07D-01  1.18D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.67D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.18D+00
 E= -2901.19017095805     Delta-E=       -0.000000000789 Rises=F Damp=F
 DIIS: error= 2.66D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19017095805     IErMin=18 ErrMin= 2.66D-07
 ErrMax= 2.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 9.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-04 0.229D-03 0.159D-03 0.241D-04-0.518D-03-0.924D-02
 Coeff-Com: -0.953D-02 0.799D-02 0.354D-01-0.643D-02-0.665D-01-0.637D-01
 Coeff-Com:  0.148D+00 0.402D+00-0.132D+00-0.734D+00 0.123D+00 0.130D+01
 Coeff:     -0.250D-04 0.229D-03 0.159D-03 0.241D-04-0.518D-03-0.924D-02
 Coeff:     -0.953D-02 0.799D-02 0.354D-01-0.643D-02-0.665D-01-0.637D-01
 Coeff:      0.148D+00 0.402D+00-0.132D+00-0.734D+00 0.123D+00 0.130D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.23D-08 MaxDP=1.08D-05 DE=-7.89D-10 OVMax= 2.82D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  1.08D+00  8.07D-01  1.18D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.71D+00  1.46D+00
 E= -2901.19017095819     Delta-E=       -0.000000000141 Rises=F Damp=F
 DIIS: error= 1.46D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19017095819     IErMin=19 ErrMin= 1.46D-07
 ErrMax= 1.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-12 BMatP= 2.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.974D-05-0.290D-03 0.711D-05 0.195D-02 0.517D-02 0.457D-02
 Coeff-Com: -0.124D-01-0.491D-01 0.369D-01 0.436D-01-0.271D-01-0.112D+00
 Coeff-Com: -0.103D+00 0.287D+00 0.345D+00-0.450D+00-0.306D+00 0.292D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.974D-05-0.290D-03 0.711D-05 0.195D-02 0.517D-02 0.457D-02
 Coeff:     -0.124D-01-0.491D-01 0.369D-01 0.436D-01-0.271D-01-0.112D+00
 Coeff:     -0.103D+00 0.287D+00 0.345D+00-0.450D+00-0.306D+00 0.292D+00
 Coeff:      0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=3.31D-06 DE=-1.41D-10 OVMax= 8.65D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.35D-09    CP:  1.00D+00  1.08D+00  8.07D-01  1.18D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.87D+00  1.61D+00  1.53D+00
 E= -2901.19017095816     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19017095819     IErMin=19 ErrMin= 1.46D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 7.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D-05-0.121D-03-0.349D-04 0.357D-03 0.111D-02 0.347D-02
 Coeff-Com:  0.511D-04-0.117D-01-0.294D-02 0.106D-01 0.133D-01-0.252D-03
 Coeff-Com: -0.609D-01-0.662D-01 0.971D-01 0.139D+00-0.966D-01-0.340D+00
 Coeff-Com:  0.217D+00 0.110D+01
 Coeff:      0.883D-05-0.121D-03-0.349D-04 0.357D-03 0.111D-02 0.347D-02
 Coeff:      0.511D-04-0.117D-01-0.294D-02 0.106D-01 0.133D-01-0.252D-03
 Coeff:     -0.609D-01-0.662D-01 0.971D-01 0.139D+00-0.966D-01-0.340D+00
 Coeff:      0.217D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.91D-09 MaxDP=1.25D-06 DE= 3.18D-11 OVMax= 3.27D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19017095831     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19017095831     IErMin=18 ErrMin= 1.46D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 3.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.856D-04-0.198D-04-0.783D-03-0.176D-02-0.142D-02 0.591D-02
 Coeff-Com:  0.172D-01-0.150D-01-0.163D-01 0.123D-01 0.459D-01 0.363D-01
 Coeff-Com: -0.129D+00-0.136D+00 0.209D+00 0.123D+00-0.154D+00-0.429D+00
 Coeff-Com:  0.629D-01 0.137D+01
 Coeff:      0.856D-04-0.198D-04-0.783D-03-0.176D-02-0.142D-02 0.591D-02
 Coeff:      0.172D-01-0.150D-01-0.163D-01 0.123D-01 0.459D-01 0.363D-01
 Coeff:     -0.129D+00-0.136D+00 0.209D+00 0.123D+00-0.154D+00-0.429D+00
 Coeff:      0.629D-01 0.137D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.94D-09 MaxDP=7.37D-07 DE=-1.50D-10 OVMax= 1.70D-06

 Error on total polarization charges =  0.01201
 SCF Done:  E(UBHandHLYP) =  -2901.19017096     A.U. after   21 cycles
            NFock= 21  Conv=0.69D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896859462375D+03 PE=-1.078340416588D+04 EE= 3.020522876973D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 10:03:47 2021, MaxMem=   805306368 cpu:      6098.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 10:04:06 2021, MaxMem=   805306368 cpu:        37.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 10:04:07 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 10:08:53 2021, MaxMem=   805306368 cpu:       571.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.93725956D+00-7.50352825D+00 7.14580577D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000177020   -0.000321875    0.000691076
      2        6          -0.000187348   -0.000409881    0.000204720
      3        1           0.000650847   -0.000572566   -0.000329962
      4        1           0.000297237    0.001520963    0.000056992
      5        1           0.000385184   -0.000231329    0.000863294
      6        1          -0.000609790    0.000259621   -0.000633616
      7        6          -0.001306486   -0.000090739    0.000438809
      8        6           0.000274541    0.000964669    0.000331718
      9        1          -0.000519420   -0.000303781    0.000670109
     10        1           0.000940907   -0.000240570    0.000266764
     11        1          -0.000490094   -0.000304488   -0.000032351
     12        1           0.000377427   -0.000040429   -0.000695318
     13       29          -0.001025928   -0.000810632   -0.000278445
     14       17          -0.000006743    0.000101412   -0.000037855
     15        8          -0.000537688    0.001652505   -0.001918388
     16        8          -0.001602806    0.000072644   -0.001009898
     17        1          -0.000124471   -0.000304425   -0.000068428
     18        1           0.001606501   -0.000081481    0.001065734
     19        1           0.001244350    0.002174038   -0.001278319
     20        1          -0.000268283   -0.003566544    0.002445226
     21        7           0.000625289   -0.001746942   -0.000889843
     22        6           0.000854016    0.000460375   -0.000197315
     23        8          -0.000958306   -0.000173888    0.000016730
     24        8          -0.003235980    0.000174123    0.000575744
     25        1           0.002790750    0.000897461    0.000239974
     26        1          -0.001072126    0.000213754    0.000663225
     27        1           0.000034718    0.000056092   -0.000675205
     28        1           0.000790455    0.000309825   -0.000452175
     29        6           0.000816982    0.001214881   -0.000166299
     30        7          -0.000145967    0.000572098   -0.000229719
     31        8          -0.000903681   -0.000931700    0.000124443
     32        8           0.000211384   -0.000475783    0.000218258
     33        1           0.000327210    0.000054478   -0.000218163
     34        1           0.000432836   -0.000027038    0.000519982
     35        1           0.000157464   -0.000064849   -0.000281500
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003566544 RMS     0.000917115
 Leave Link  716 at Wed Mar 10 10:08:53 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  52 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   49   50   51   52
 DE= -2.09D-04 DEPred=-3.25D-04 R= 6.45D-01
 TightC=F SS=  1.41D+00  RLast= 1.91D-01 DXNew= 3.5676D-01 5.7216D-01
 Trust test= 6.45D-01 RLast= 1.91D-01 DXMaxT set to 3.57D-01
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  1
 ITU=  0 -1  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0 -1
 ITU=  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00083   0.00048   0.00123   0.00155   0.00161
     Eigenvalues ---    0.00235   0.00257   0.00283   0.00324   0.00384
     Eigenvalues ---    0.00412   0.00459   0.00520   0.00538   0.00579
     Eigenvalues ---    0.00666   0.00727   0.00823   0.00997   0.01236
     Eigenvalues ---    0.01381   0.01486   0.01663   0.01736   0.01801
     Eigenvalues ---    0.01987   0.02364   0.02819   0.02976   0.03163
     Eigenvalues ---    0.03883   0.04222   0.04678   0.04814   0.05042
     Eigenvalues ---    0.05314   0.05539   0.05740   0.06145   0.06721
     Eigenvalues ---    0.07101   0.07213   0.07526   0.08531   0.08639
     Eigenvalues ---    0.08703   0.08862   0.09745   0.10038   0.11251
     Eigenvalues ---    0.11456   0.12097   0.12713   0.13422   0.14879
     Eigenvalues ---    0.15504   0.16308   0.17001   0.17326   0.17820
     Eigenvalues ---    0.18478   0.21995   0.22666   0.23451   0.24762
     Eigenvalues ---    0.26346   0.28627   0.28806   0.31967   0.31980
     Eigenvalues ---    0.34224   0.35771   0.48690   0.52620   0.53710
     Eigenvalues ---    0.54648   0.72137   0.73548   0.80022   0.81668
     Eigenvalues ---    0.83691   0.87004   0.88415   0.90711   0.93665
     Eigenvalues ---    0.94608   0.96802   0.99790   0.99970   1.11720
     Eigenvalues ---    1.14602   1.16109   1.22955   1.24951   1.31533
     Eigenvalues ---    1.33288   1.62982   1.93266   1.99407
 Eigenvalue     1 is  -8.30D-04 should be greater than     0.000000 Eigenvector:
                          Z27       Z28       Z26       Z21       X19
   1                    0.30653   0.30082   0.29180   0.24894  -0.22552
                          Z10       X9        Y5        Z33       Y6
   1                    0.21757   0.21726   0.21637  -0.20747  -0.18658
 RFO step:  Lambda=-1.74621334D-03 EMin=-8.29988617D-04
 Quartic linear search produced a step of  0.21883.
 Maximum step size (   0.357) exceeded in Quadratic search.
    -- Step size scaled by   0.350
 TrRot= -0.001203  0.002333  0.003998 -1.214645  0.000915  1.214487
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.81792   0.00018  -0.00204   0.00874   0.00467  -7.81325
    Y1       -3.56438  -0.00032  -0.00360  -0.02924  -0.02861  -3.59298
    Z1       -0.78250   0.00069   0.00027  -0.00333   0.00035  -0.78215
    X2       -5.38812  -0.00019  -0.00278   0.00052  -0.00374  -5.39185
    Y2       -2.91931  -0.00041   0.00263   0.01406   0.01937  -2.89993
    Z2        0.60089   0.00020  -0.00044  -0.01278  -0.01000   0.59089
    X3       -9.37726   0.00065  -0.00389   0.00824   0.00276  -9.37450
    Y3       -2.54155  -0.00057  -0.00349  -0.00554  -0.00525  -2.54680
    Z3        0.06598  -0.00033  -0.00226  -0.03580  -0.03325   0.03273
    X4       -8.25310   0.00030   0.00073   0.00805   0.00653  -8.24657
    Y4       -5.56099   0.00152  -0.00417  -0.02144  -0.02151  -5.58251
    Z4       -0.58905   0.00006   0.00476   0.05051   0.05711  -0.53194
    X5       -7.71509   0.00039  -0.00298   0.01458   0.00900  -7.70608
    Y5       -3.08650  -0.00023  -0.00818  -0.08363  -0.08586  -3.17236
    Z5       -2.77436   0.00086  -0.00130  -0.01835  -0.01592  -2.79028
    X6       -5.49924  -0.00061  -0.00307  -0.00216  -0.00616  -5.50541
    Y6       -3.52367   0.00026   0.00858   0.05610   0.06570  -3.45798
    Z6        2.56030  -0.00063   0.00152  -0.00041   0.00390   2.56420
    X7        6.35101  -0.00131  -0.00037  -0.00653  -0.00764   6.34337
    Y7        5.35442  -0.00009  -0.00099  -0.00325  -0.00188   5.35254
    Z7       -1.19354   0.00044   0.00000  -0.01650  -0.00994  -1.20349
    X8        4.72173   0.00027   0.00079   0.01017   0.01053   4.73226
    Y8        3.73251   0.00096   0.00027   0.00630   0.00768   3.74019
    Z8        0.54514   0.00033   0.00189   0.00928   0.01686   0.56200
    X9        6.21584  -0.00052   0.00093  -0.07480  -0.07532   6.14051
    Y9        4.73861  -0.00030  -0.00350   0.00437   0.00495   4.74356
    Z9       -3.14497   0.00067   0.00181  -0.02515  -0.01724  -3.16221
   X10        8.29767   0.00094  -0.00228   0.02521   0.02234   8.32000
   Y10        5.20289  -0.00024   0.00088  -0.04226  -0.03979   5.16310
   Z10       -0.58866   0.00027   0.00053  -0.07548  -0.06919  -0.65785
   X11        5.85426  -0.00049  -0.00076   0.02072   0.01958   5.87384
   Y11        7.34073  -0.00030  -0.00110   0.00315   0.00438   7.34511
   Z11       -1.09173  -0.00003  -0.00465   0.01787   0.02164  -1.07010
   X12        4.81781   0.00038   0.00217   0.03825   0.04071   4.85852
   Y12        4.48715  -0.00004   0.00066   0.01012   0.01023   4.49738
   Z12        2.45711  -0.00070   0.00086   0.00759   0.01476   2.47186
   X13        2.59039  -0.00103   0.00521  -0.03189  -0.02793   2.56246
   Y13       -1.43946  -0.00081   0.00299  -0.00617  -0.00172  -1.44117
   Z13        0.53761  -0.00028   0.00118   0.00320   0.00632   0.54394
   X14        4.76722  -0.00001   0.00099  -0.01295  -0.01361   4.75361
   Y14       -5.04658   0.00010  -0.00101  -0.00152  -0.00190  -5.04848
   Z14        1.13412  -0.00004  -0.00422  -0.01726  -0.02332   1.11079
   X15        1.30276  -0.00054   0.00958   0.05254   0.06227   1.36503
   Y15       -0.93878   0.00165  -0.00259  -0.03246  -0.03699  -0.97578
   Z15        4.73449  -0.00192   0.00172  -0.00030   0.00415   4.73863
   X16        3.21508  -0.00160  -0.00242  -0.00052  -0.00559   3.20949
   Y16       -1.34451   0.00007   0.00164  -0.01578  -0.00900  -1.35352
   Z16       -3.86427  -0.00101   0.00108  -0.00079   0.00210  -3.86217
   X17        4.09197  -0.00012  -0.00437  -0.04335  -0.05081   4.04116
   Y17       -2.78724  -0.00030   0.00156  -0.04981  -0.04271  -2.82995
   Z17       -4.49803  -0.00007  -0.00129   0.01840   0.01739  -4.48064
   X18        1.82615   0.00161  -0.00281   0.00881   0.00304   1.82919
   Y18       -1.07346  -0.00008   0.00375   0.01713   0.02720  -1.04626
   Z18       -4.98699   0.00107   0.00077   0.00109   0.00437  -4.98262
   X19        0.42087   0.00124   0.01333   0.08888   0.10247   0.52334
   Y19       -2.18324   0.00217  -0.00855  -0.06354  -0.07471  -2.25795
   Z19        5.70286  -0.00128   0.00030  -0.01481  -0.01261   5.69025
   X20        0.61405  -0.00027   0.00620  -0.01170  -0.00494   0.60911
   Y20        0.67003  -0.00357  -0.00584  -0.05713  -0.06519   0.60484
   Z20        5.18230   0.00245   0.00248   0.02290   0.02970   5.21199
   X21       -4.98091   0.00063  -0.00510  -0.02920  -0.03534  -5.01625
   Y21       -0.12385  -0.00175   0.00298   0.01994   0.02556  -0.09829
   Z21        0.65287  -0.00089  -0.00870  -0.07872  -0.08191   0.57096
   X22       -2.97034   0.00085  -0.00103   0.00993   0.00692  -2.96342
   Y22       -4.12779   0.00046   0.00242   0.01294   0.01848  -4.10931
   Z22       -0.39337  -0.00020   0.00315   0.01816   0.02273  -0.37064
   X23       -0.99336  -0.00096  -0.00304   0.00134  -0.00344  -0.99680
   Y23       -3.02496  -0.00017   0.00513   0.02842   0.03622  -2.98874
   Z23       -0.21065   0.00002   0.00059   0.00671   0.00905  -0.20159
   X24       -3.06119  -0.00324   0.00180   0.02314   0.02232  -3.03887
   Y24       -6.39635   0.00017   0.00051   0.00032   0.00474  -6.39161
   Z24       -1.33005   0.00058   0.00581   0.05751   0.06281  -1.26724
   X25       -4.73878   0.00279   0.00308   0.03018   0.03049  -4.70829
   Y25       -7.07663   0.00090  -0.00211  -0.00462  -0.00246  -7.07909
   Z25       -1.45739   0.00024   0.00538   0.06314   0.06794  -1.38945
   X26       -5.94153  -0.00107  -0.00687  -0.03591  -0.04323  -5.98476
   Y26        0.68678   0.00021   0.00721   0.03448   0.04325   0.73003
   Z26        2.09562   0.00066  -0.01224  -0.08805  -0.09377   2.00185
   X27       -5.58238   0.00003  -0.00376  -0.05917  -0.06437  -5.64675
   Y27        0.70501   0.00006  -0.00338  -0.02128  -0.02052   0.68450
   Z27       -0.96848  -0.00068  -0.01170  -0.09551  -0.10083  -1.06931
   X28       -3.11598   0.00079  -0.00620  -0.02765  -0.03476  -3.15074
   Y28        0.32018   0.00031   0.00458   0.05735   0.06413   0.38431
   Z28        0.85254  -0.00045  -0.00765  -0.10274  -0.10505   0.74749
   X29        1.92272   0.00082   0.00157   0.00381   0.00477   1.92749
   Y29        3.76696   0.00121   0.00090   0.01672   0.01968   3.78663
   Z29       -0.07228  -0.00017   0.00307   0.03300   0.04270  -0.02957
   X30        5.53976  -0.00015   0.00016   0.00211   0.00144   5.54121
   Y30        1.07891   0.00057  -0.00021   0.00538   0.00608   1.08499
   Z30        0.63349  -0.00023   0.00214  -0.00092   0.00438   0.63788
   X31        0.67088  -0.00090   0.00242  -0.00909  -0.00757   0.66330
   Y31        1.83898  -0.00093   0.00091   0.01979   0.02292   1.86190
   Z31       -0.02161   0.00012   0.00142   0.02701   0.03381   0.01219
   X32        0.78940   0.00021   0.00215   0.01117   0.01290   0.80229
   Y32        5.88454  -0.00048   0.00133   0.02487   0.02883   5.91337
   Z32       -0.55798   0.00022   0.00504   0.05608   0.06993  -0.48805
   X33        1.89084   0.00033   0.00252   0.01992   0.02224   1.91308
   Y33        7.31951   0.00005   0.00104   0.02013   0.02362   7.34312
   Z33       -0.54680  -0.00022   0.00521   0.06185   0.07674  -0.47005
   X34        6.68164   0.00043   0.00053   0.00244   0.00257   6.68421
   Y34        0.78419  -0.00003  -0.00065  -0.00146  -0.00266   0.78153
   Z34        2.12601   0.00052   0.00174  -0.00143   0.00284   2.12885
   X35        6.55561   0.00016  -0.00042  -0.00130  -0.00312   6.55249
   Y35        0.65615  -0.00006  -0.00060   0.00628   0.00777   0.66391
   Z35       -0.92393  -0.00028   0.00173  -0.00277   0.00144  -0.92250
         Item               Value     Threshold  Converged?
 Maximum Force            0.003567     0.000450     NO 
 RMS     Force            0.000917     0.000300     NO 
 Maximum Displacement     0.105053     0.001800     NO 
 RMS     Displacement     0.037791     0.001200     NO 
 Predicted change in Energy=-5.500924D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 10:08:54 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.134593   -1.901325   -0.413896
      2          6           0       -2.853245   -1.534579    0.312687
      3          1           0       -4.960769   -1.347707    0.017319
      4          1           0       -4.363898   -2.954135   -0.281490
      5          1           0       -4.077884   -1.678739   -1.476552
      6          1           0       -2.913336   -1.829882    1.356918
      7          6           0        3.356765    2.832443   -0.636858
      8          6           0        2.504202    1.979225    0.297399
      9          1           0        3.249420    2.510182   -1.673370
     10          1           0        4.402756    2.732194   -0.348118
     11          1           0        3.108303    3.886865   -0.566270
     12          1           0        2.571020    2.379910    1.308055
     13         29           0        1.355993   -0.762636    0.287840
     14         17           0        2.515502   -2.671539    0.587807
     15          8           0        0.722344   -0.516358    2.507577
     16          8           0        1.698389   -0.716250   -2.043771
     17          1           0        2.138489   -1.497547   -2.371054
     18          1           0        0.967968   -0.553657   -2.636688
     19          1           0        0.276938   -1.194855    3.011150
     20          1           0        0.322327    0.320067    2.758069
     21          7           0       -2.654485   -0.052013    0.302137
     22          6           0       -1.568174   -2.174551   -0.196134
     23          8           0       -0.527486   -1.581574   -0.106677
     24          8           0       -1.608101   -3.382295   -0.670595
     25          1           0       -2.491522   -3.746094   -0.735267
     26          1           0       -3.166997    0.386316    1.059334
     27          1           0       -2.988130    0.362219   -0.565857
     28          1           0       -1.667301    0.203368    0.395555
     29          6           0        1.019985    2.003800   -0.015649
     30          7           0        2.932280    0.574154    0.337550
     31          8           0        0.351004    0.985276    0.006453
     32          8           0        0.424555    3.129219   -0.258266
     33          1           0        1.012360    3.885812   -0.248740
     34          1           0        3.537133    0.413568    1.126540
     35          1           0        3.467430    0.351328   -0.488165
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517985   0.000000
     3  H    1.083977   2.136310   0.000000
     4  H    1.085597   2.156445   1.739584   0.000000
     5  H    1.087197   2.172992   1.766555   1.771048   0.000000
     6  H    2.152291   1.086845   2.493793   2.460174   3.067175
     7  C    8.864464   7.650932   9.331827   9.655020   8.736696
     8  C    7.722578   6.406972   8.177574   8.476081   7.736372
     9  H    8.693176   7.585977   9.227619   9.474107   8.442463
    10  H    9.713915   8.443434  10.220310  10.449545   9.625536
    11  H    9.272858   8.105842   9.635935  10.134800   9.134869
    12  H    8.139984   6.762887   8.502292   8.892231   8.272520
    13  Cu   5.651158   4.279510   6.349565   6.151745   5.786134
    14  Cl   6.769077   5.494708   7.613976   6.939862   6.979969
    15  O    5.834636   4.317309   6.260216   6.292178   6.345596
    16  O    6.171270   5.190369   6.999373   6.698140   5.883319
    17  H    6.583697   5.667561   7.491745   6.983478   6.283013
    18  H    5.726529   4.925717   6.544019   6.303812   5.298334
    19  H    5.629534   4.146705   6.034896   5.955998   6.272008
    20  H    5.904242   4.416318   6.180961   6.474567   6.425658
    21  N    2.474546   1.495867   2.660618   3.418336   2.799291
    22  C    2.590093   1.523113   3.498419   2.903637   2.860759
    23  O    3.634260   2.363733   4.441179   4.078302   3.806747
    24  O    2.939783   2.435422   3.981602   2.815873   3.106685
    25  H    2.491211   2.473833   3.523610   2.083004   2.709244
    26  H    2.887897   2.084649   2.703747   3.793282   3.394831
    27  H    2.541870   2.094726   2.674930   3.601639   2.486451
    28  H    3.342525   2.105657   3.660031   4.207119   3.585808
    29  C    6.479064   5.256410   6.855881   7.323796   6.456283
    30  N    7.525514   6.157896   8.129965   8.128115   7.583462
    31  O    5.350676   4.087868   5.801539   6.150786   5.376925
    32  O    6.790907   5.728959   7.008604   7.741900   6.698704
    33  H    7.746571   6.681224   7.945992   8.700006   7.640833
    34  H    8.160089   6.730125   8.749104   8.703463   8.315186
    35  H    7.929106   6.644468   8.612594   8.502853   7.875903
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.063907   0.000000
     8  C    6.706832   1.525674   0.000000
     9  H    8.123937   1.090748   2.172831   0.000000
    10  H    8.788907   1.089733   2.142000   1.770809   0.000000
    11  H    8.522909   1.085597   2.179439   1.772241   1.748275
    12  H    6.913964   2.145895   1.089238   3.060406   2.494447
    13  Cu   4.528699   4.216960   2.972587   4.259430   4.679855
    14  Cl   5.547270   5.700995   4.659835   5.701034   5.799828
    15  O    4.033303   5.295481   3.779926   5.746857   5.679218
    16  O    5.837197   4.162072   3.660054   3.598994   4.699001
    17  H    6.287222   4.820835   4.397991   4.216968   5.206715
    18  H    5.713331   4.601234   4.169457   3.939558   5.275618
    19  H    3.649328   6.245992   4.732856   6.671406   6.612773
    20  H    4.129772   5.200517   3.683515   5.744748   5.667156
    21  N    2.083359   6.733271   5.544187   6.732278   7.614414
    22  C    2.083321   7.036992   5.837951   6.880274   7.729894
    23  O    2.809991   5.903562   4.694006   5.784635   6.555469
    24  O    2.867828   7.954496   6.825976   7.702101   8.580290
    25  H    2.868281   8.802800   7.668306   8.542800   9.468324
    26  H    2.250430   7.170780   5.939731   7.290328   8.048927
    27  H    2.916842   6.809166   5.790132   6.689347   7.764624
    28  H    2.571172   5.763606   4.534836   5.811711   6.617674
    29  C    5.661455   2.555991   1.517071   2.823976   3.476238
    30  N    6.402322   2.495903   1.469383   2.809374   2.699922
    31  O    4.517165   3.586151   2.389319   3.680755   4.426527
    32  O    6.192174   2.971408   2.440529   3.219564   3.998974
    33  H    7.117471   2.599319   2.481721   2.987702   3.582666
    34  H    6.833352   2.998843   2.050781   3.509709   2.880962
    35  H    6.991150   2.488030   2.048162   2.472426   2.561830
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.464280   0.000000
    13  Cu   5.041621   3.520330   0.000000
    14  Cl   6.685504   5.102840   2.253520   0.000000
    15  O    5.876198   3.639344   2.321507   3.397901   0.000000
    16  O    5.035825   4.645689   2.357074   3.378762   4.659119
    17  H    5.761048   5.362611   2.867422   3.205504   5.173900
    18  H    5.346578   5.170744   2.957550   4.156640   5.150261
    19  H    6.829233   4.576274   2.961012   3.614465   0.955159
    20  H    5.615598   3.376702   2.888381   4.297646   0.960400
    21  N    7.034104   5.850814   4.072975   5.802783   4.059872
    22  C    7.664672   6.335505   3.283061   4.187836   3.912305
    23  O    6.582857   5.224515   2.091362   3.306071   3.087245
    24  O    8.665797   7.388039   4.070267   4.369538   4.872920
    25  H    9.468297   8.205633   4.975052   5.289185   5.592509
    26  H    7.367212   6.079566   4.729983   6.470210   4.247258
    27  H    7.041990   6.203770   4.567878   6.389413   4.897501
    28  H    6.107344   4.851119   3.175701   5.079163   3.269411
    29  C    2.865342   2.073490   2.803244   4.945657   3.578611
    30  N    3.438303   2.081621   2.067404   3.281898   3.283604
    31  O    4.043505   2.927054   2.035774   4.288977   2.940820
    32  O    2.805601   2.760821   4.038854   6.223881   4.585717
    33  H    2.119859   2.668477   4.691916   6.779241   5.201971
    34  H    3.887582   2.198369   2.616151   3.294214   3.270331
    35  H    3.554588   2.853963   2.510232   3.346880   4.154858
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954582   0.000000
    18  H    0.954726   1.526961   0.000000
    19  H    5.272742   5.703079   5.725970   0.000000
    20  H    5.101487   5.736730   5.503058   1.536586   0.000000
    21  N    4.989189   5.675220   4.691535   4.151877   3.877042
    22  C    4.026269   4.350628   3.874999   3.827651   4.304001
    23  O    3.075002   3.498841   3.113511   3.243069   3.541918
    24  O    4.463887   4.525569   4.301493   4.679051   5.402756
    25  H    5.333618   5.400811   5.076920   5.311199   6.054321
    26  H    5.875108   6.592775   5.625127   4.262673   3.881426
    27  H    5.030983   5.744536   4.558276   5.087251   4.691416
    28  H    4.257215   5.003127   4.088059   3.546326   3.090907
    29  C    3.460084   4.365594   3.662395   4.465985   3.318915
    30  N    2.976293   3.501226   3.738526   4.162736   3.568660
    31  O    2.985641   3.874539   3.120120   3.713039   2.831028
    32  O    4.426998   5.367347   4.417666   5.422959   4.123113
    33  H    4.987158   5.895162   5.041146   6.081193   4.715039
    34  H    3.835145   4.223947   4.658113   4.094832   3.606330
    35  H    2.586337   2.954606   3.417962   4.981478   4.520032
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.435881   0.000000
    23  O    2.651568   1.201107   0.000000
    24  O    3.623797   1.298211   2.174473   0.000000
    25  H    3.840442   1.900784   2.989600   0.957582   0.000000
    26  H    1.013976   3.269629   3.492734   4.430038   4.555620
    27  H    1.017998   2.930559   3.169219   3.992097   4.141685
    28  H    1.023953   2.452432   2.176565   3.741278   4.190029
    29  C    4.222451   4.918309   3.906131   6.028749   6.775678
    30  N    5.621858   5.300404   4.100546   6.106137   7.016630
    31  O    3.193174   3.702539   2.715374   4.834476   5.569197
    32  O    4.462598   5.666111   4.808423   6.833851   7.483379
    33  H    5.408853   6.587104   5.681868   7.737582   8.411890
    34  H    6.263589   5.874691   4.692818   6.641665   7.557367
    35  H    6.185880   5.641157   4.454323   6.303510   7.235954
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.635181   0.000000
    28  H    1.650200   1.641382   0.000000
    29  C    4.615481   4.366062   3.260698   0.000000
    30  N    6.144708   5.992689   4.614867   2.413610   0.000000
    31  O    3.720704   3.444641   2.199167   1.218777   2.634699
    32  O    4.707317   4.404239   3.655673   1.296136   3.629331
    33  H    5.605761   5.340430   4.599576   1.896407   3.872585
    34  H    6.704523   6.741358   5.259721   3.188961   1.007045
    35  H    6.812606   6.456037   5.212324   2.990640   1.008881
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161476   0.000000
    33  H    2.985905   0.958144   0.000000
    34  H    3.425327   4.356672   4.508032   0.000000
    35  H    3.218486   4.126576   4.310136   1.617406   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.18D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.655195   -1.435334   -0.343552
      2          6           0        3.383790   -0.959260    0.335536
      3          1           0        5.020326   -2.321510    0.162785
      4          1           0        5.437667   -0.687195   -0.262649
      5          1           0        4.492746   -1.670684   -1.392465
      6          1           0        3.590263   -0.667412    1.361902
      7          6           0       -4.198056   -1.137075   -0.674783
      8          6           0       -3.021507   -0.840292    0.250060
      9          1           0       -3.917706   -1.014121   -1.721692
     10          1           0       -5.007397   -0.443559   -0.447801
     11          1           0       -4.589072   -2.139143   -0.528196
     12          1           0       -3.312451   -1.052633    1.278020
     13         29           0       -0.525605    0.770242    0.136382
     14         17           0       -0.407448    3.017254    0.260200
     15          8           0       -0.162710    0.386719    2.397049
     16          8           0       -0.812338    0.740243   -2.202994
     17          1           0       -0.731274    1.604955   -2.599137
     18          1           0       -0.295756    0.148807   -2.745993
     19          1           0        0.583235    0.734576    2.881704
     20          1           0       -0.307257   -0.506904    2.717848
     21          7           0        2.382705   -2.068689    0.403461
     22          6           0        2.689442    0.249902   -0.277393
     23          8           0        1.494919    0.354057   -0.207233
     24          8           0        3.408847    1.184080   -0.820643
     25          1           0        4.343939    0.981671   -0.860605
     26          1           0        2.551001   -2.657817    1.211392
     27          1           0        2.432347   -2.665899   -0.419458
     28          1           0        1.422929   -1.716417    0.460140
     29          6           0       -1.807554   -1.719857    0.017283
     30          7           0       -2.581769    0.560165    0.183427
     31          8           0       -0.680550   -1.255894    0.013336
     32          8           0       -1.949360   -3.000232   -0.125895
     33          1           0       -2.861768   -3.291734   -0.101865
     34          1           0       -2.997710    1.094843    0.928579
     35          1           0       -2.889787    0.979215   -0.681075
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5000904      0.2801614      0.2165906
 Leave Link  202 at Wed Mar 10 10:08:54 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1965.1393357254 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2699
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.44D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       7.15%
 GePol: Cavity surface area                          =    355.458 Ang**2
 GePol: Cavity volume                                =    367.296 Ang**3
 Leave Link  301 at Wed Mar 10 10:08:54 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.17D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 10:08:58 2021, MaxMem=   805306368 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 10:08:58 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001132    0.000625    0.001059 Ang=   0.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77496137777    
 Leave Link  401 at Wed Mar 10 10:09:22 2021, MaxMem=   805306368 cpu:        46.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21853803.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2680.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.79D-15 for   2291    466.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2682.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.52D-11 for   1969   1908.
 E= -2901.18799898905    
 DIIS: error= 8.91D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18799898905     IErMin= 1 ErrMin= 8.91D-04
 ErrMax= 8.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-03 BMatP= 7.00D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.91D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 RMSDP=6.03D-04 MaxDP=1.03D-01              OVMax= 7.64D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.44D-04    CP:  1.02D+00
 E= -2901.19032794148     Delta-E=       -0.002328952428 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19032794148     IErMin= 2 ErrMin= 1.81D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 7.00D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com: -0.899D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.897D-01 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.06D-05 MaxDP=1.35D-02 DE=-2.33D-03 OVMax= 2.58D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.17D-05    CP:  1.02D+00  1.09D+00
 E= -2901.19039867432     Delta-E=       -0.000070732840 Rises=F Damp=F
 DIIS: error= 2.64D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19039867432     IErMin= 2 ErrMin= 1.81D-04
 ErrMax= 2.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 2.53D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03
 Coeff-Com: -0.704D-01 0.551D+00 0.519D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.702D-01 0.550D+00 0.521D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=1.24D-03 DE=-7.07D-05 OVMax= 1.07D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.02D+00  1.09D+00  8.71D-01
 E= -2901.19043010871     Delta-E=       -0.000031434394 Rises=F Damp=F
 DIIS: error= 6.03D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19043010871     IErMin= 4 ErrMin= 6.03D-05
 ErrMax= 6.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-06 BMatP= 1.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-01 0.355D-01 0.157D+00 0.818D+00
 Coeff:     -0.108D-01 0.355D-01 0.157D+00 0.818D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.81D-06 MaxDP=1.08D-03 DE=-3.14D-05 OVMax= 4.48D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.50D-06    CP:  1.02D+00  1.09D+00  9.27D-01  1.06D+00
 E= -2901.19043198545     Delta-E=       -0.000001876738 Rises=F Damp=F
 DIIS: error= 5.27D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19043198545     IErMin= 5 ErrMin= 5.27D-05
 ErrMax= 5.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 8.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.285D-02-0.488D-01 0.214D-01 0.431D+00 0.593D+00
 Coeff:      0.285D-02-0.488D-01 0.214D-01 0.431D+00 0.593D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.85D-06 MaxDP=1.97D-04 DE=-1.88D-06 OVMax= 2.85D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  1.02D+00  1.09D+00  9.45D-01  1.12D+00  9.71D-01
 E= -2901.19043269654     Delta-E=       -0.000000711093 Rises=F Damp=F
 DIIS: error= 5.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19043269654     IErMin= 6 ErrMin= 5.26D-05
 ErrMax= 5.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 2.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-02-0.209D-01-0.906D-02 0.531D-01 0.227D+00 0.748D+00
 Coeff:      0.211D-02-0.209D-01-0.906D-02 0.531D-01 0.227D+00 0.748D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=2.42D-04 DE=-7.11D-07 OVMax= 3.25D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.02D+00  1.09D+00  9.55D-01  1.13D+00  9.97D-01
                    CP:  1.33D+00
 E= -2901.19043308850     Delta-E=       -0.000000391953 Rises=F Damp=F
 DIIS: error= 4.84D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19043308850     IErMin= 7 ErrMin= 4.84D-05
 ErrMax= 4.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 4.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-03 0.375D-02-0.930D-02-0.916D-01-0.613D-01 0.312D+00
 Coeff-Com:  0.846D+00
 Coeff:      0.193D-03 0.375D-02-0.930D-02-0.916D-01-0.613D-01 0.312D+00
 Coeff:      0.846D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.21D-04 DE=-3.92D-07 OVMax= 3.92D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  1.02D+00  1.09D+00  9.58D-01  1.13D+00  1.10D+00
                    CP:  1.61D+00  1.41D+00
 E= -2901.19043349907     Delta-E=       -0.000000410571 Rises=F Damp=F
 DIIS: error= 4.49D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19043349907     IErMin= 8 ErrMin= 4.49D-05
 ErrMax= 4.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 2.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-02 0.182D-01 0.271D-02-0.838D-01-0.199D+00-0.433D+00
 Coeff-Com:  0.356D+00 0.134D+01
 Coeff:     -0.155D-02 0.182D-01 0.271D-02-0.838D-01-0.199D+00-0.433D+00
 Coeff:      0.356D+00 0.134D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=2.31D-04 DE=-4.11D-07 OVMax= 7.49D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.74D-07    CP:  1.02D+00  1.09D+00  9.59D-01  1.14D+00  1.20D+00
                    CP:  2.16D+00  2.25D+00  2.54D+00
 E= -2901.19043416979     Delta-E=       -0.000000670724 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19043416979     IErMin= 9 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 2.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.600D-03-0.405D-03 0.122D-01 0.971D-01 0.297D-01-0.531D+00
 Coeff-Com: -0.896D+00 0.282D+00 0.201D+01
 Coeff:     -0.600D-03-0.405D-03 0.122D-01 0.971D-01 0.297D-01-0.531D+00
 Coeff:     -0.896D+00 0.282D+00 0.201D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.35D-06 MaxDP=4.60D-04 DE=-6.71D-07 OVMax= 1.50D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.02D+00  1.09D+00  9.63D-01  1.14D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00
 E= -2901.19043514541     Delta-E=       -0.000000975622 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19043514541     IErMin=10 ErrMin= 2.19D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-08 BMatP= 1.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-02-0.202D-01 0.150D-02 0.132D+00 0.220D+00 0.251D+00
 Coeff-Com: -0.768D+00-0.129D+01 0.851D+00 0.162D+01
 Coeff:      0.144D-02-0.202D-01 0.150D-02 0.132D+00 0.220D+00 0.251D+00
 Coeff:     -0.768D+00-0.129D+01 0.851D+00 0.162D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.08D-06 MaxDP=5.67D-04 DE=-9.76D-07 OVMax= 1.85D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.14D-06    CP:  1.02D+00  1.09D+00  9.67D-01  1.14D+00  1.52D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.61D+00
 E= -2901.19043571218     Delta-E=       -0.000000566764 Rises=F Damp=F
 DIIS: error= 5.33D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19043571218     IErMin=11 ErrMin= 5.33D-06
 ErrMax= 5.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 6.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-03-0.583D-02-0.226D-02 0.196D-01 0.515D-01 0.202D+00
 Coeff-Com: -0.708D-01-0.389D+00-0.199D+00 0.486D+00 0.907D+00
 Coeff:      0.533D-03-0.583D-02-0.226D-02 0.196D-01 0.515D-01 0.202D+00
 Coeff:     -0.708D-01-0.389D+00-0.199D+00 0.486D+00 0.907D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.88D-07 MaxDP=1.24D-04 DE=-5.67D-07 OVMax= 4.02D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  1.02D+00  1.09D+00  9.67D-01  1.15D+00  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.20D+00
 E= -2901.19043574520     Delta-E=       -0.000000033024 Rises=F Damp=F
 DIIS: error= 3.01D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19043574520     IErMin=12 ErrMin= 3.01D-06
 ErrMax= 3.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-09 BMatP= 1.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-04 0.139D-02-0.153D-02-0.184D-01-0.225D-01 0.515D-01
 Coeff-Com:  0.122D+00 0.895D-01-0.283D+00-0.108D+00 0.439D+00 0.731D+00
 Coeff:     -0.339D-04 0.139D-02-0.153D-02-0.184D-01-0.225D-01 0.515D-01
 Coeff:      0.122D+00 0.895D-01-0.283D+00-0.108D+00 0.439D+00 0.731D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=3.30D-05 DE=-3.30D-08 OVMax= 1.04D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.02D+00  1.09D+00  9.67D-01  1.15D+00  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00  1.20D+00
 E= -2901.19043575001     Delta-E=       -0.000000004806 Rises=F Damp=F
 DIIS: error= 2.57D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19043575001     IErMin=13 ErrMin= 2.57D-06
 ErrMax= 2.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 4.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-03 0.151D-02-0.640D-04-0.896D-02-0.166D-01-0.208D-01
 Coeff-Com:  0.435D-01 0.999D-01-0.415D-01-0.123D+00-0.429D-01 0.210D+00
 Coeff-Com:  0.899D+00
 Coeff:     -0.110D-03 0.151D-02-0.640D-04-0.896D-02-0.166D-01-0.208D-01
 Coeff:      0.435D-01 0.999D-01-0.415D-01-0.123D+00-0.429D-01 0.210D+00
 Coeff:      0.899D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.55D-05 DE=-4.81D-09 OVMax= 2.86D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.85D-08    CP:  1.02D+00  1.09D+00  9.67D-01  1.15D+00  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.27D+00  1.33D+00  1.44D+00
 E= -2901.19043575243     Delta-E=       -0.000000002425 Rises=F Damp=F
 DIIS: error= 2.46D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19043575243     IErMin=14 ErrMin= 2.46D-06
 ErrMax= 2.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04-0.537D-03 0.553D-03 0.740D-02 0.836D-02-0.166D-01
 Coeff-Com: -0.552D-01-0.289D-01 0.112D+00 0.394D-01-0.182D+00-0.290D+00
 Coeff-Com:  0.811D-01 0.133D+01
 Coeff:      0.140D-04-0.537D-03 0.553D-03 0.740D-02 0.836D-02-0.166D-01
 Coeff:     -0.552D-01-0.289D-01 0.112D+00 0.394D-01-0.182D+00-0.290D+00
 Coeff:      0.811D-01 0.133D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.18D-05 DE=-2.42D-09 OVMax= 3.34D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.76D-08    CP:  1.02D+00  1.09D+00  9.67D-01  1.15D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.27D+00  1.46D+00  1.94D+00  1.85D+00
 E= -2901.19043575555     Delta-E=       -0.000000003121 Rises=F Damp=F
 DIIS: error= 2.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19043575555     IErMin=15 ErrMin= 2.23D-06
 ErrMax= 2.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.180D-02 0.164D-03 0.110D-01 0.202D-01 0.222D-01
 Coeff-Com: -0.553D-01-0.113D+00 0.569D-01 0.139D+00 0.298D-01-0.275D+00
 Coeff-Com: -0.101D+01 0.193D+00 0.199D+01
 Coeff:      0.128D-03-0.180D-02 0.164D-03 0.110D-01 0.202D-01 0.222D-01
 Coeff:     -0.553D-01-0.113D+00 0.569D-01 0.139D+00 0.298D-01-0.275D+00
 Coeff:     -0.101D+01 0.193D+00 0.199D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=2.49D-05 DE=-3.12D-09 OVMax= 6.81D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.60D-08    CP:  1.02D+00  1.09D+00  9.67D-01  1.15D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00  1.71D+00  2.79D+00  3.00D+00  2.95D+00
 E= -2901.19043576076     Delta-E=       -0.000000005209 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19043576076     IErMin=16 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-10 BMatP= 8.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-06 0.365D-03-0.446D-03-0.685D-02-0.531D-02 0.134D-01
 Coeff-Com:  0.636D-01 0.114D-01-0.106D+00-0.357D-01 0.200D+00 0.267D+00
 Coeff-Com: -0.174D+00-0.132D+01 0.107D+00 0.198D+01
 Coeff:     -0.238D-06 0.365D-03-0.446D-03-0.685D-02-0.531D-02 0.134D-01
 Coeff:      0.636D-01 0.114D-01-0.106D+00-0.357D-01 0.200D+00 0.267D+00
 Coeff:     -0.174D+00-0.132D+01 0.107D+00 0.198D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.22D-07 MaxDP=3.55D-05 DE=-5.21D-09 OVMax= 9.90D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.33D-07    CP:  1.02D+00  1.09D+00  9.67D-01  1.15D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2901.19043576553     Delta-E=       -0.000000004772 Rises=F Damp=F
 DIIS: error= 9.91D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19043576553     IErMin=17 ErrMin= 9.91D-07
 ErrMax= 9.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 5.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.680D-04 0.114D-02-0.312D-03-0.913D-02-0.133D-01-0.567D-02
 Coeff-Com:  0.605D-01 0.654D-01-0.803D-01-0.923D-01 0.805D-01 0.266D+00
 Coeff-Com:  0.458D+00-0.691D+00-0.103D+01 0.892D+00 0.110D+01
 Coeff:     -0.680D-04 0.114D-02-0.312D-03-0.913D-02-0.133D-01-0.567D-02
 Coeff:      0.605D-01 0.654D-01-0.803D-01-0.923D-01 0.805D-01 0.266D+00
 Coeff:      0.458D+00-0.691D+00-0.103D+01 0.892D+00 0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=2.32D-05 DE=-4.77D-09 OVMax= 6.59D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.02D+00  1.09D+00  9.67D-01  1.15D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  2.07D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.73D+00
 E= -2901.19043576695     Delta-E=       -0.000000001419 Rises=F Damp=F
 DIIS: error= 5.19D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2901.19043576695     IErMin=18 ErrMin= 5.19D-07
 ErrMax= 5.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-11 BMatP= 2.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04 0.929D-04 0.617D-04 0.398D-03-0.759D-03-0.503D-02
 Coeff-Com: -0.820D-02 0.859D-02 0.173D-01-0.649D-02-0.444D-01-0.343D-01
 Coeff-Com:  0.136D+00 0.285D+00-0.233D+00-0.456D+00 0.232D+00 0.111D+01
 Coeff:     -0.117D-04 0.929D-04 0.617D-04 0.398D-03-0.759D-03-0.503D-02
 Coeff:     -0.820D-02 0.859D-02 0.173D-01-0.649D-02-0.444D-01-0.343D-01
 Coeff:      0.136D+00 0.285D+00-0.233D+00-0.456D+00 0.232D+00 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.80D-08 MaxDP=9.54D-06 DE=-1.42D-09 OVMax= 2.66D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.02D+00  1.09D+00  9.66D-01  1.15D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  2.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  1.38D+00
 E= -2901.19043576723     Delta-E=       -0.000000000278 Rises=F Damp=F
 DIIS: error= 3.29D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2901.19043576723     IErMin=19 ErrMin= 3.29D-07
 ErrMax= 3.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 6.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04-0.239D-03 0.100D-03 0.215D-02 0.303D-02-0.639D-03
 Coeff-Com: -0.150D-01-0.133D-01 0.234D-01 0.186D-01-0.297D-01-0.689D-01
 Coeff-Com: -0.654D-01 0.238D+00 0.170D+00-0.330D+00-0.198D+00 0.287D+00
 Coeff-Com:  0.979D+00
 Coeff:      0.127D-04-0.239D-03 0.100D-03 0.215D-02 0.303D-02-0.639D-03
 Coeff:     -0.150D-01-0.133D-01 0.234D-01 0.186D-01-0.297D-01-0.689D-01
 Coeff:     -0.654D-01 0.238D+00 0.170D+00-0.330D+00-0.198D+00 0.287D+00
 Coeff:      0.979D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.68D-08 MaxDP=3.65D-06 DE=-2.78D-10 OVMax= 9.14D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.61D-09    CP:  1.02D+00  1.09D+00  9.66D-01  1.15D+00  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  2.13D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.07D+00  1.52D+00  1.55D+00
 E= -2901.19043576732     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 2.85D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19043576732     IErMin=20 ErrMin= 2.85D-07
 ErrMax= 2.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 3.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-05-0.488D-05-0.361D-04-0.489D-03-0.137D-03 0.245D-02
 Coeff-Com:  0.501D-02-0.102D-02-0.109D-01 0.152D-04 0.230D-01 0.250D-01
 Coeff-Com: -0.495D-01-0.159D+00 0.777D-01 0.253D+00-0.824D-01-0.544D+00
 Coeff-Com: -0.123D+00 0.158D+01
 Coeff:      0.316D-05-0.488D-05-0.361D-04-0.489D-03-0.137D-03 0.245D-02
 Coeff:      0.501D-02-0.102D-02-0.109D-01 0.152D-04 0.230D-01 0.250D-01
 Coeff:     -0.495D-01-0.159D+00 0.777D-01 0.253D+00-0.824D-01-0.544D+00
 Coeff:     -0.123D+00 0.158D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=3.64D-06 DE=-9.00D-11 OVMax= 9.09D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2901.19043576732     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 2.36D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19043576732     IErMin=20 ErrMin= 2.36D-07
 ErrMax= 2.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 2.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-03-0.161D-03-0.173D-02-0.248D-02 0.385D-02 0.118D-01
 Coeff-Com:  0.105D-01-0.246D-01-0.141D-01 0.343D-01 0.694D-01 0.507D-01
 Coeff-Com: -0.281D+00-0.159D+00 0.405D+00 0.219D+00-0.363D+00-0.122D+01
 Coeff-Com: -0.328D-01 0.229D+01
 Coeff:      0.130D-03-0.161D-03-0.173D-02-0.248D-02 0.385D-02 0.118D-01
 Coeff:      0.105D-01-0.246D-01-0.141D-01 0.343D-01 0.694D-01 0.507D-01
 Coeff:     -0.281D+00-0.159D+00 0.405D+00 0.219D+00-0.363D+00-0.122D+01
 Coeff:     -0.328D-01 0.229D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.70D-08 MaxDP=6.89D-06 DE= 1.82D-12 OVMax= 1.71D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.68D-08    CP:  1.00D+00
 E= -2901.19043576747     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19043576747     IErMin=20 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-12 BMatP= 1.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.998D-05 0.171D-03-0.507D-04-0.144D-02-0.199D-02 0.547D-03
 Coeff-Com:  0.642D-02-0.212D-02-0.121D-01-0.895D-02 0.573D-01 0.831D-01
 Coeff-Com: -0.995D-01-0.143D+00 0.105D+00 0.380D+00-0.149D+00-0.133D+01
 Coeff-Com:  0.490D+00 0.162D+01
 Coeff:     -0.998D-05 0.171D-03-0.507D-04-0.144D-02-0.199D-02 0.547D-03
 Coeff:      0.642D-02-0.212D-02-0.121D-01-0.895D-02 0.573D-01 0.831D-01
 Coeff:     -0.995D-01-0.143D+00 0.105D+00 0.380D+00-0.149D+00-0.133D+01
 Coeff:      0.490D+00 0.162D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.68D-08 MaxDP=7.01D-06 DE=-1.46D-10 OVMax= 1.74D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.83D-09    CP:  1.00D+00  1.98D+00
 E= -2901.19043576757     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 5.88D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2901.19043576757     IErMin=20 ErrMin= 5.88D-08
 ErrMax= 5.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 7.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-04 0.142D-03-0.126D-02-0.312D-03-0.768D-03 0.422D-02
 Coeff-Com: -0.367D-03-0.805D-02-0.107D-01 0.165D-01 0.756D-01-0.163D-01
 Coeff-Com: -0.125D+00-0.122D-02 0.215D+00 0.222D+00-0.463D+00-0.394D+00
 Coeff-Com:  0.543D+00 0.944D+00
 Coeff:      0.170D-04 0.142D-03-0.126D-02-0.312D-03-0.768D-03 0.422D-02
 Coeff:     -0.367D-03-0.805D-02-0.107D-01 0.165D-01 0.756D-01-0.163D-01
 Coeff:     -0.125D+00-0.122D-02 0.215D+00 0.222D+00-0.463D+00-0.394D+00
 Coeff:      0.543D+00 0.944D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.62D-08 MaxDP=2.37D-06 DE=-1.02D-10 OVMax= 5.89D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.39D-09    CP:  1.00D+00  2.30D+00  1.53D+00
 E= -2901.19043576756     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 3.07D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2901.19043576757     IErMin=20 ErrMin= 3.07D-08
 ErrMax= 3.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-13 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.885D-04 0.394D-03 0.285D-03-0.395D-03-0.160D-02 0.122D-02
 Coeff-Com:  0.315D-02 0.758D-03-0.224D-01-0.172D-01 0.363D-01 0.351D-01
 Coeff-Com: -0.368D-01-0.112D+00 0.563D-01 0.444D+00-0.159D+00-0.633D+00
 Coeff-Com:  0.786D-01 0.133D+01
 Coeff:      0.885D-04 0.394D-03 0.285D-03-0.395D-03-0.160D-02 0.122D-02
 Coeff:      0.315D-02 0.758D-03-0.224D-01-0.172D-01 0.363D-01 0.351D-01
 Coeff:     -0.368D-01-0.112D+00 0.563D-01 0.444D+00-0.159D+00-0.633D+00
 Coeff:      0.786D-01 0.133D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.10D-09 MaxDP=1.31D-06 DE= 5.46D-12 OVMax= 2.97D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.03D-09    CP:  1.00D+00  2.44D+00  1.97D+00  1.76D+00
 E= -2901.19043576755     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.80D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2901.19043576757     IErMin=20 ErrMin= 1.80D-08
 ErrMax= 1.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 6.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-03 0.156D-03 0.966D-05-0.135D-02 0.332D-03 0.275D-02
 Coeff-Com:  0.250D-02-0.941D-02-0.233D-01 0.135D-01 0.384D-01-0.743D-02
 Coeff-Com: -0.747D-01-0.396D-01 0.190D+00 0.561D-01-0.218D+00-0.216D+00
 Coeff-Com:  0.147D+00 0.114D+01
 Coeff:      0.425D-03 0.156D-03 0.966D-05-0.135D-02 0.332D-03 0.275D-02
 Coeff:      0.250D-02-0.941D-02-0.233D-01 0.135D-01 0.384D-01-0.743D-02
 Coeff:     -0.747D-01-0.396D-01 0.190D+00 0.561D-01-0.218D+00-0.216D+00
 Coeff:      0.147D+00 0.114D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.29D-09 MaxDP=6.69D-07 DE= 1.09D-11 OVMax= 8.44D-07

 Error on total polarization charges =  0.01204
 SCF Done:  E(UBHandHLYP) =  -2901.19043577     A.U. after   25 cycles
            NFock= 25  Conv=0.33D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.896824381452D+03 PE=-1.078401667764D+04 EE= 3.020862524696D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Mar 10 11:10:27 2021, MaxMem=   805306368 cpu:      7329.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral first derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 Leave Link  701 at Wed Mar 10 11:10:46 2021, MaxMem=   805306368 cpu:        37.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Mar 10 11:10:47 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral first derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=    2127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    2127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Mar 10 11:15:36 2021, MaxMem=   805306368 cpu:       578.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.01364257D+00-7.51952641D+00 6.95952305D-01
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000030380   -0.000104663   -0.000485365
      2        6          -0.000336251    0.000694960   -0.000252080
      3        1           0.000277485   -0.000644769   -0.000384320
      4        1           0.000246735    0.001096553    0.000101337
      5        1           0.000360111   -0.000463175    0.002122882
      6        1          -0.000386545    0.000420861   -0.000818696
      7        6           0.002331825   -0.001535257   -0.001800985
      8        6           0.000845265    0.000346948    0.000607357
      9        1           0.000153983    0.001339404    0.003853079
     10        1          -0.004508257    0.000410534   -0.000711356
     11        1           0.000072331   -0.000767634   -0.000530422
     12        1           0.000094540   -0.000217777   -0.000943372
     13       29           0.001573849    0.001078111   -0.000406645
     14       17          -0.000044608   -0.000061482   -0.000121489
     15        8          -0.002814691    0.006417893   -0.000221901
     16        8          -0.000589717   -0.000015438    0.000079982
     17        1          -0.000467926    0.000055034   -0.000124940
     18        1           0.000840003   -0.000191431    0.000107721
     19        1           0.000943405    0.000985969   -0.000842236
     20        1           0.001997036   -0.007233797    0.000623526
     21        7           0.001690079    0.000349306   -0.001628991
     22        6          -0.000685163    0.000602374   -0.000000546
     23        8          -0.000441709    0.000075781    0.000060412
     24        8          -0.000459005    0.000234560    0.000414558
     25        1           0.000261924   -0.000468661    0.000016612
     26        1          -0.000023416    0.000024810   -0.000196454
     27        1           0.001176889   -0.001183594    0.001549101
     28        1          -0.001897647   -0.000493893   -0.000433902
     29        6          -0.000538241   -0.000942035    0.000282367
     30        7          -0.001029187   -0.000627162    0.000480239
     31        8           0.001155622    0.001268465    0.000006182
     32        8           0.000350525    0.000539420    0.000083948
     33        1          -0.000345789   -0.000633398   -0.000228068
     34        1           0.000094832   -0.000138469    0.000105070
     35        1           0.000071334   -0.000218348   -0.000362603
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007233797 RMS     0.001372377
 Leave Link  716 at Wed Mar 10 11:15:37 2021, MaxMem=   805306368 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Search for a local minimum.
 Step number  53 out of a maximum of  115
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Update second derivatives using D2CorN and points   51   52   53
 DE= -2.65D-04 DEPred=-5.50D-04 R= 4.81D-01
 Trust test= 4.81D-01 RLast= 3.87D-01 DXMaxT set to 3.57D-01
 ITU=  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0
 ITU=  1  0 -1  0  0  1  0  0  0 -1  0  0  0  0  1  0  0  0  0  0
 ITU= -1  0  0  0  1  0 -1  1  0  0  1  0  0
     Eigenvalues ---   -0.00025   0.00048   0.00134   0.00155   0.00168
     Eigenvalues ---    0.00237   0.00257   0.00291   0.00347   0.00383
     Eigenvalues ---    0.00421   0.00460   0.00521   0.00547   0.00582
     Eigenvalues ---    0.00685   0.00735   0.00830   0.00997   0.01236
     Eigenvalues ---    0.01386   0.01485   0.01669   0.01746   0.01804
     Eigenvalues ---    0.01992   0.02364   0.02820   0.02976   0.03163
     Eigenvalues ---    0.03886   0.04223   0.04680   0.04815   0.05050
     Eigenvalues ---    0.05314   0.05539   0.05745   0.06155   0.06722
     Eigenvalues ---    0.07104   0.07215   0.07527   0.08533   0.08639
     Eigenvalues ---    0.08705   0.08865   0.09745   0.10033   0.11252
     Eigenvalues ---    0.11458   0.12095   0.12714   0.13422   0.14880
     Eigenvalues ---    0.15508   0.16309   0.16999   0.17326   0.17817
     Eigenvalues ---    0.18480   0.21995   0.22667   0.23451   0.24764
     Eigenvalues ---    0.26343   0.28626   0.28807   0.31966   0.31981
     Eigenvalues ---    0.34226   0.35774   0.48692   0.52619   0.53711
     Eigenvalues ---    0.54647   0.72120   0.73546   0.80013   0.81673
     Eigenvalues ---    0.83698   0.87019   0.88419   0.90707   0.93666
     Eigenvalues ---    0.94607   0.96802   0.99781   0.99972   1.11717
     Eigenvalues ---    1.14608   1.16060   1.22945   1.24958   1.31536
     Eigenvalues ---    1.33289   1.62984   1.93261   1.99408
 Eigenvalue     1 is  -2.47D-04 should be greater than     0.000000 Eigenvector:
                          Z26       Z27       Z21       Z33       Z32
   1                    0.39569   0.37518   0.28384  -0.27512  -0.24546
                          Z28       Y6        Z25       Y26       Z24
   1                    0.24111  -0.23214  -0.21126  -0.20841  -0.19091
 RFO step:  Lambda=-1.59200457D-03 EMin=-2.47109210D-04
 Quartic linear search produced a step of -0.00136.
 Maximum step size (   0.357) exceeded in Quadratic search.
    -- Step size scaled by   0.347
 TrRot=  0.001688  0.002786  0.003155 -1.007159  0.001676  1.007093
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.81325   0.00003  -0.00001  -0.00903  -0.00829  -7.82154
    Y1       -3.59298  -0.00010   0.00004  -0.02088  -0.01643  -3.60941
    Z1       -0.78215  -0.00049   0.00000  -0.00007   0.00497  -0.77718
    X2       -5.39185  -0.00034   0.00001  -0.01257  -0.01056  -5.40241
    Y2       -2.89993   0.00069  -0.00003   0.02572   0.02803  -2.87191
    Z2        0.59089  -0.00025   0.00001  -0.01937  -0.01543   0.57546
    X3       -9.37450   0.00028   0.00000  -0.01806  -0.01653  -9.39102
    Y3       -2.54680  -0.00064   0.00001  -0.02872  -0.02534  -2.57213
    Z3        0.03273  -0.00038   0.00005  -0.01115  -0.00319   0.02954
    X4       -8.24657   0.00025  -0.00001   0.01198   0.01283  -8.23374
    Y4       -5.58251   0.00110   0.00003  -0.02255  -0.01847  -5.60097
    Z4       -0.53194   0.00010  -0.00008   0.02730   0.02981  -0.50213
    X5       -7.70608   0.00036  -0.00001  -0.01755  -0.01858  -7.72467
    Y5       -3.17236  -0.00046   0.00012  -0.04660  -0.03923  -3.21159
    Z5       -2.79028   0.00212   0.00002  -0.00140   0.00413  -2.78615
    X6       -5.50541  -0.00039   0.00001  -0.01345  -0.00968  -5.51509
    Y6       -3.45798   0.00042  -0.00009   0.07663   0.07607  -3.38191
    Z6        2.56420  -0.00082  -0.00001  -0.00415  -0.00085   2.56335
    X7        6.34337   0.00233   0.00001  -0.00736  -0.00640   6.33697
    Y7        5.35254  -0.00154   0.00000  -0.01054  -0.00644   5.34610
    Z7       -1.20349  -0.00180   0.00001  -0.01573  -0.01066  -1.21415
    X8        4.73226   0.00085  -0.00001   0.01073   0.01316   4.74542
    Y8        3.74019   0.00035  -0.00001  -0.00345  -0.00180   3.73839
    Z8        0.56200   0.00061  -0.00002   0.00686   0.01104   0.57304
    X9        6.14051   0.00015   0.00010   0.01143   0.01071   6.15122
    Y9        4.74356   0.00134  -0.00001  -0.02868  -0.02183   4.72172
    Z9       -3.16221   0.00385   0.00002   0.00272   0.00708  -3.15513
   X10        8.32000  -0.00451  -0.00003  -0.03210  -0.03069   8.28931
   Y10        5.16310   0.00041   0.00005   0.02344   0.02666   5.18976
   Z10       -0.65785  -0.00071   0.00009  -0.00061   0.00256  -0.65529
   X11        5.87384   0.00007  -0.00003  -0.02241  -0.02127   5.85257
   Y11        7.34511  -0.00077  -0.00001  -0.01671  -0.01273   7.33238
   Z11       -1.07010  -0.00053  -0.00003  -0.05711  -0.04884  -1.11894
   X12        4.85852   0.00009  -0.00006   0.04290   0.04705   4.90557
   Y12        4.49738  -0.00022  -0.00001   0.00004  -0.00103   4.49635
   Z12        2.47186  -0.00094  -0.00002   0.00612   0.01123   2.48310
   X13        2.56246   0.00157   0.00004   0.01608   0.01819   2.58065
   Y13       -1.44117   0.00108   0.00000   0.01250   0.01437  -1.42681
   Z13        0.54394  -0.00041  -0.00001  -0.00961  -0.01080   0.53314
   X14        4.75361  -0.00004   0.00002  -0.00186   0.00048   4.75409
   Y14       -5.04848  -0.00006   0.00000  -0.00120  -0.00026  -5.04874
   Z14        1.11079  -0.00012   0.00003  -0.02513  -0.03336   1.07744
   X15        1.36503  -0.00281  -0.00008   0.03381   0.03960   1.40463
   Y15       -0.97578   0.00642   0.00005  -0.02702  -0.03101  -1.00678
   Z15        4.73863  -0.00022  -0.00001   0.01335   0.01382   4.75245
   X16        3.20949  -0.00059   0.00001  -0.01043  -0.01229   3.19720
   Y16       -1.35352  -0.00002   0.00001  -0.00740   0.00068  -1.35284
   Z16       -3.86217   0.00008   0.00000  -0.00997  -0.01161  -3.87378
   X17        4.04116  -0.00047   0.00007  -0.03794  -0.04038   4.00078
   Y17       -2.82995   0.00006   0.00006  -0.02986  -0.02093  -2.85089
   Z17       -4.48064  -0.00012  -0.00002   0.00655   0.00205  -4.47860
   X18        1.82919   0.00084   0.00000  -0.01074  -0.01359   1.81560
   Y18       -1.04626  -0.00019  -0.00004   0.00863   0.01833  -1.02793
   Z18       -4.98262   0.00011  -0.00001  -0.00526  -0.00520  -4.98782
   X19        0.52334   0.00094  -0.00014   0.04130   0.04779   0.57113
   Y19       -2.25795   0.00099   0.00010  -0.04384  -0.04905  -2.30700
   Z19        5.69025  -0.00084   0.00002  -0.00389  -0.00449   5.68576
   X20        0.60911   0.00200   0.00001   0.01695   0.02337   0.63247
   Y20        0.60484  -0.00723   0.00009  -0.04492  -0.04951   0.55533
   Z20        5.21199   0.00062  -0.00004   0.01957   0.02291   5.23491
   X21       -5.01625   0.00169   0.00005  -0.01809  -0.01593  -5.03218
   Y21       -0.09829   0.00035  -0.00003   0.02450   0.02691  -0.07138
   Z21        0.57096  -0.00163   0.00011  -0.09208  -0.08441   0.48654
   X22       -2.96342  -0.00069  -0.00001  -0.00501  -0.00392  -2.96734
   Y22       -4.10931   0.00060  -0.00003   0.00948   0.01293  -4.09637
   Z22       -0.37064   0.00000  -0.00003   0.02005   0.02002  -0.35062
   X23       -0.99680  -0.00044   0.00000  -0.01174  -0.01042  -1.00723
   Y23       -2.98874   0.00008  -0.00005   0.02579   0.02887  -2.95987
   Z23       -0.20159   0.00006  -0.00001   0.00612   0.00597  -0.19562
   X24       -3.03887  -0.00046  -0.00003   0.01988   0.02004  -3.01883
   Y24       -6.39161   0.00023  -0.00001  -0.01598  -0.01131  -6.40292
   Z24       -1.26724   0.00041  -0.00009   0.07780   0.07450  -1.19274
   X25       -4.70829   0.00026  -0.00004   0.02959   0.02960  -4.67869
   Y25       -7.07909  -0.00047   0.00000  -0.04326  -0.03831  -7.11740
   Z25       -1.38945   0.00002  -0.00009   0.08792   0.08508  -1.30437
   X26       -5.98476  -0.00002   0.00006  -0.03863  -0.03516  -6.01991
   Y26        0.73003   0.00002  -0.00006   0.06749   0.06796   0.79799
   Z26        2.00185  -0.00020   0.00013  -0.13181  -0.12200   1.87985
   X27       -5.64675   0.00118   0.00009   0.01153   0.01228  -5.63447
   Y27        0.68450  -0.00118   0.00003  -0.03051  -0.02563   0.65886
   Z27       -1.06931   0.00155   0.00014  -0.12193  -0.11266  -1.18197
   X28       -3.15074  -0.00190   0.00005  -0.02911  -0.02673  -3.17748
   Y28        0.38431  -0.00049  -0.00009   0.02863   0.03057   0.41488
   Z28        0.74749  -0.00043   0.00014  -0.07146  -0.06473   0.68276
   X29        1.92749  -0.00054  -0.00001   0.00087   0.00281   1.93030
   Y29        3.78663  -0.00094  -0.00003   0.00882   0.01143   3.79807
   Z29       -0.02957   0.00028  -0.00006   0.03872   0.04547   0.01590
   X30        5.54121  -0.00103   0.00000   0.00283   0.00516   5.54636
   Y30        1.08499  -0.00063  -0.00001  -0.00721  -0.00570   1.07930
   Z30        0.63788   0.00048  -0.00001  -0.00561  -0.00590   0.63197
   X31        0.66330   0.00116   0.00001   0.00725   0.00910   0.67240
   Y31        1.86190   0.00127  -0.00003   0.00932   0.01199   1.87389
   Z31        0.01219   0.00001  -0.00005   0.01507   0.02023   0.03242
   X32        0.80229   0.00035  -0.00002  -0.01057  -0.00886   0.79343
   Y32        5.91337   0.00054  -0.00004   0.01790   0.02116   5.93453
   Z32       -0.48805   0.00008  -0.00009   0.08421   0.09497  -0.39308
   X33        1.91308  -0.00035  -0.00003  -0.01198  -0.01017   1.90291
   Y33        7.34312  -0.00063  -0.00003   0.01686   0.02002   7.36314
   Z33       -0.47005  -0.00023  -0.00010   0.09063   0.10241  -0.36764
   X34        6.68421   0.00009   0.00000   0.00551   0.00915   6.69336
   Y34        0.78153  -0.00014   0.00000  -0.01926  -0.01991   0.76162
   Z34        2.12885   0.00011   0.00000  -0.01048  -0.01224   2.11661
   X35        6.55249   0.00007   0.00000  -0.00276  -0.00186   6.55063
   Y35        0.66391  -0.00022  -0.00001  -0.00473  -0.00107   0.66285
   Z35       -0.92250  -0.00036   0.00000  -0.01008  -0.01186  -0.93436
         Item               Value     Threshold  Converged?
 Maximum Force            0.007234     0.000450     NO 
 RMS     Force            0.001372     0.000300     NO 
 Maximum Displacement     0.122004     0.001800     NO 
 RMS     Displacement     0.034506     0.001200     NO 
 Predicted change in Energy=-5.886368D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Mar 10 11:15:37 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.138981   -1.910019   -0.411268
      2          6           0       -2.858833   -1.519747    0.304521
      3          1           0       -4.969515   -1.361114    0.015633
      4          1           0       -4.357107   -2.963908   -0.265715
      5          1           0       -4.087718   -1.699501   -1.474365
      6          1           0       -2.918460   -1.789628    1.356466
      7          6           0        3.353381    2.829034   -0.642500
      8          6           0        2.511166    1.978272    0.303238
      9          1           0        3.255086    2.498629   -1.669625
     10          1           0        4.386515    2.746303   -0.346762
     11          1           0        3.097048    3.880130   -0.592116
     12          1           0        2.595916    2.379366    1.313997
     13         29           0        1.365619   -0.755033    0.282127
     14         17           0        2.515756   -2.671677    0.570156
     15          8           0        0.743301   -0.532767    2.514889
     16          8           0        1.691884   -0.715892   -2.049915
     17          1           0        2.117121   -1.508625   -2.369971
     18          1           0        0.960776   -0.543958   -2.639441
     19          1           0        0.302228   -1.220810    3.008774
     20          1           0        0.334691    0.293870    2.770193
     21          7           0       -2.662913   -0.037774    0.257468
     22          6           0       -1.570247   -2.167707   -0.185538
     23          8           0       -0.533001   -1.566295   -0.103518
     24          8           0       -1.597495   -3.388281   -0.631172
     25          1           0       -2.475858   -3.766366   -0.690244
     26          1           0       -3.185601    0.422279    0.994772
     27          1           0       -2.981631    0.348654   -0.625474
     28          1           0       -1.681449    0.219547    0.361303
     29          6           0        1.021472    2.009850    0.008414
     30          7           0        2.935009    0.571139    0.334425
     31          8           0        0.355819    0.991621    0.017156
     32          8           0        0.419864    3.140419   -0.208011
     33          1           0        1.006977    3.896405   -0.194547
     34          1           0        3.541973    0.403031    1.120062
     35          1           0        3.466446    0.350764   -0.494442
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517710   0.000000
     3  H    1.083202   2.136258   0.000000
     4  H    1.086024   2.157683   1.738720   0.000000
     5  H    1.084952   2.169540   1.764133   1.769783   0.000000
     6  H    2.151522   1.087649   2.487626   2.465789   3.064130
     7  C    8.868346   7.642011   9.341363   9.651516   8.750404
     8  C    7.736522   6.408824   8.197243   8.480686   7.760873
     9  H    8.700107   7.577902   9.240225   9.473952   8.460448
    10  H    9.714400   8.433173  10.224358  10.443372   9.635833
    11  H    9.269231   8.089199   9.638954  10.124813   9.139557
    12  H    8.169100   6.780591   8.538893   8.910141   8.311623
    13  Cu   5.667046   4.293167   6.369637   6.158641   5.806563
    14  Cl   6.769700   5.503063   7.619340   6.929670   6.980764
    15  O    5.856269   4.339957   6.290366   6.297330   6.372924
    16  O    6.173337   5.186383   7.004072   6.695315   5.890886
    17  H    6.567834   5.649172   7.478855   6.961421   6.272047
    18  H    5.730480   4.920212   6.548703   6.306395   5.308481
    19  H    5.647657   4.170690   6.063815   5.955676   6.292798
    20  H    5.915450   4.423498   6.201707   6.468603   6.445734
    21  N    2.476143   1.495608   2.670229   3.421444   2.791173
    22  C    2.591476   1.523306   3.499440   2.899475   2.866697
    23  O    3.635374   2.361811   4.442853   4.074729   3.812214
    24  O    2.948350   2.440884   3.987265   2.815868   3.124766
    25  H    2.507953   2.486669   3.535791   2.088842   2.735849
    26  H    2.885393   2.086789   2.705837   3.798357   3.378224
    27  H    2.546948   2.090668   2.699260   3.604779   2.477697
    28  H    3.342362   2.101095   3.664609   4.205555   3.583651
    29  C    6.493979   5.253807   6.874254   7.330929   6.485501
    30  N    7.533494   6.159651   8.143508   8.125989   7.599094
    31  O    5.367149   4.089442   5.821902   6.159375   5.404793
    32  O    6.806709   5.720986   7.025611   7.751490   6.734000
    33  H    7.761598   6.672950   7.962672   8.708752   7.675155
    34  H    8.166530   6.732941   8.762271   8.697823   8.328497
    35  H    7.934770   6.644269   8.623001   8.499845   7.888551
                    6          7          8          9         10
     6  H    0.000000
     7  C    8.041386   0.000000
     8  C    6.692323   1.525629   0.000000
     9  H    8.103027   1.083428   2.171722   0.000000
    10  H    8.765746   1.077809   2.128217   1.758249   0.000000
    11  H    8.492907   1.083073   2.182197   1.759132   1.734499
    12  H    6.913079   2.145655   1.090731   3.057897   2.469617
    13  Cu   4.536290   4.201388   2.963727   4.238601   4.666976
    14  Cl   5.561204   5.694731   4.657605   5.682894   5.804738
    15  O    4.041056   5.299371   3.784450   5.745310   5.675769
    16  O    5.831947   4.160275   3.669751   3.594630   4.706226
    17  H    6.270755   4.829884   4.411322   4.224160   5.229525
    18  H    5.706789   4.592320   4.174292   3.932141   5.274266
    19  H    3.664220   6.248405   4.736397   6.666409   6.609009
    20  H    4.113705   5.214021   3.695960   5.753404   5.669843
    21  N    2.083769   6.724903   5.553164   6.720843   7.603329
    22  C    2.082882   7.029818   5.838319   6.874666   7.723762
    23  O    2.805680   5.891806   4.690028   5.772859   6.546702
    24  O    2.872516   7.947723   6.823057   7.699457   8.574520
    25  H    2.879654   8.802363   7.671915   8.547109   9.467048
    26  H    2.257149   7.157612   5.945795   7.272736   8.033538
    27  H    2.916218   6.803304   5.804221   6.679018   7.753449
    28  H    2.560729   5.759041   4.546922   5.804159   6.611054
    29  C    5.637050   2.555886   1.518917   2.836151   3.462951
    30  N    6.393816   2.495497   1.469911   2.798907   2.702263
    31  O    4.500000   3.577235   2.387644   3.677234   4.411106
    32  O    6.156083   2.981822   2.446529   3.253720   3.988596
    33  H    7.081361   2.616401   2.487892   3.030450   3.573119
    34  H    6.826480   3.004610   2.052108   3.500884   2.890631
    35  H    6.983850   2.485262   2.048813   2.457448   2.570397
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.477236   0.000000
    13  Cu   5.024627   3.521767   0.000000
    14  Cl   6.679442   5.106149   2.253730   0.000000
    15  O    5.887892   3.654428   2.328499   3.390947   0.000000
    16  O    5.022259   4.659808   2.355081   3.371740   4.665918
    17  H    5.758446   5.377484   2.857670   3.186839   5.167353
    18  H    5.322382   5.181619   2.957027   4.152910   5.158928
    19  H    6.840835   4.592879   2.963503   3.598830   0.954919
    20  H    5.638883   3.403372   2.890238   4.288551   0.956802
    21  N    7.017757   5.883375   4.091961   5.818404   4.116219
    22  C    7.650181   6.346762   3.291454   4.185747   3.913801
    23  O    6.563500   5.231416   2.100388   3.312194   3.090822
    24  O    8.652749   7.391491   4.067943   4.344600   4.850875
    25  H    9.462336   8.216441   4.977005   5.263380   5.576022
    26  H    7.344836   6.112122   4.754738   6.500641   4.319622
    27  H    7.030133   6.244548   4.576074   6.385389   4.951151
    28  H    6.094498   4.885519   3.200109   5.100914   3.329162
    29  C    2.857727   2.078453   2.799631   4.946224   3.581159
    30  N    3.440081   2.084282   2.055347   3.278292   3.282776
    31  O    4.028528   2.936949   2.034872   4.288459   2.951706
    32  O    2.803930   2.762412   4.038469   6.227260   4.583786
    33  H    2.127610   2.664928   4.689533   6.782395   5.198859
    34  H    3.901247   2.199667   2.603797   3.287757   3.264020
    35  H    3.549988   2.853682   2.497863   3.342504   4.153580
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.954823   0.000000
    18  H    0.954788   1.529814   0.000000
    19  H    5.270334   5.683974   5.726617   0.000000
    20  H    5.108330   5.731258   5.509816   1.533698   0.000000
    21  N    4.974748   5.649386   4.666843   4.214418   3.925481
    22  C    4.028047   4.336222   3.881272   3.821833   4.292376
    23  O    3.075998   3.487590   3.115678   3.240884   3.531475
    24  O    4.469285   4.511641   4.320656   4.642853   5.372231
    25  H    5.340803   5.386496   5.098405   5.280185   6.029869
    26  H    5.861349   6.570292   5.597638   4.349816   3.944751
    27  H    5.000403   5.700003   4.516126   5.143414   4.746740
    28  H    4.250694   4.987542   4.070474   3.608144   3.142147
    29  C    3.480781   4.385980   3.679232   4.467285   3.323203
    30  N    2.981089   3.508292   3.739641   4.158697   3.573723
    31  O    2.995572   3.879663   3.127536   3.721223   2.840161
    32  O    4.458899   5.400774   4.447366   5.420504   4.120655
    33  H    5.018443   5.931209   5.069168   6.078143   4.713800
    34  H    3.837131   4.226695   4.657598   4.086568   3.608533
    35  H    2.589658   2.965740   3.417591   4.975403   4.524264
                   21         22         23         24         25
    21  N    0.000000
    22  C    2.434499   0.000000
    23  O    2.646358   1.201791   0.000000
    24  O    3.626389   1.299667   2.175132   0.000000
    25  H    3.851694   1.905406   2.993201   0.958102   0.000000
    26  H    1.014134   3.272694   3.492413   4.436907   4.570313
    27  H    1.015132   2.918496   3.152024   3.985041   4.146491
    28  H    1.019935   2.451608   2.173528   3.742791   4.198135
    29  C    4.222497   4.920020   3.900990   6.033894   6.788527
    30  N    5.631468   5.298016   4.097257   6.095325   7.010091
    31  O    3.198460   3.705694   2.710627   4.839350   5.581868
    32  O    4.452088   5.668972   4.803335   6.846366   7.504760
    33  H    5.399090   6.589053   5.676347   7.748585   8.431721
    34  H    6.280047   5.869248   4.688369   6.622311   7.541576
    35  H    6.187518   5.639716   4.452361   6.296242   7.231880
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.634693   0.000000
    28  H    1.644644   1.637337   0.000000
    29  C    4.603557   4.380207   3.261210   0.000000
    30  N    6.157928   5.998128   4.629905   2.416154   0.000000
    31  O    3.717733   3.459040   2.205674   1.216536   2.632429
    32  O    4.672723   4.420225   3.642955   1.298830   3.636123
    33  H    5.573306   5.355486   4.588669   1.897497   3.880015
    34  H    6.728768   6.753315   5.281431   3.189131   1.006921
    35  H    6.817082   6.449409   5.220186   2.997220   1.008965
                   31         32         33         34         35
    31  O    0.000000
    32  O    2.161512   0.000000
    33  H    2.984392   0.957287   0.000000
    34  H    3.422632   4.359431   4.511991   0.000000
    35  H    3.216897   4.140758   4.325563   1.617114   0.000000
 Stoichiometry    C6H19ClCuN2O6(2+,2)
 Framework group  C1[X(C6H19ClCuN2O6)]
 Deg. of freedom    99
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.98D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.669023   -1.422908   -0.341119
      2          6           0        3.384098   -0.971331    0.328575
      3          1           0        5.040922   -2.309102    0.158559
      4          1           0        5.441741   -0.665926   -0.244512
      5          1           0        4.519393   -1.648352   -1.391789
      6          1           0        3.574222   -0.702516    1.365191
      7          6           0       -4.187902   -1.138592   -0.689840
      8          6           0       -3.022849   -0.838613    0.248353
      9          1           0       -3.909456   -0.999560   -1.727603
     10          1           0       -4.997670   -0.467869   -0.453031
     11          1           0       -4.569301   -2.144788   -0.566740
     12          1           0       -3.329786   -1.044740    1.274508
     13         29           0       -0.535639    0.768805    0.131424
     14         17           0       -0.408081    3.015771    0.250472
     15          8           0       -0.170899    0.405857    2.402358
     16          8           0       -0.802181    0.742584   -2.208378
     17          1           0       -0.703042    1.610241   -2.594423
     18          1           0       -0.288992    0.145622   -2.748649
     19          1           0        0.575968    0.762665    2.878539
     20          1           0       -0.302191   -0.485319    2.724907
     21          7           0        2.387332   -2.086037    0.355608
     22          6           0        2.690425    0.248874   -0.263354
     23          8           0        1.493865    0.341941   -0.201036
     24          8           0        3.405803    1.205466   -0.775506
     25          1           0        4.344999    1.019332   -0.810481
     26          1           0        2.551754   -2.702586    1.143834
     27          1           0        2.442160   -2.650481   -0.486348
     28          1           0        1.430588   -1.739105    0.423040
     29          6           0       -1.807192   -1.723468    0.033135
     30          7           0       -2.579951    0.561206    0.177734
     31          8           0       -0.683512   -1.257541    0.018474
     32          8           0       -1.945382   -3.009284   -0.087445
     33          1           0       -2.856597   -3.301535   -0.061462
     34          1           0       -2.994870    1.100209    0.920167
     35          1           0       -2.885737    0.978219   -0.688641
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4993942      0.2802441      0.2162493
 Leave Link  202 at Wed Mar 10 11:15:38 2021, MaxMem=   805306368 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   551 symmetry adapted cartesian basis functions of A   symmetry.
 There are   529 symmetry adapted basis functions of A   symmetry.
   529 basis functions,   822 primitive gaussians,   551 cartesian basis functions
    81 alpha electrons       80 beta electrons
       nuclear repulsion energy      1964.6572015618 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   35 NActive=   35 NUniq=   35 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   35.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      35
 GePol: Total number of spheres                      =      35
 GePol: Number of exposed spheres                    =      35 (100.00%)
 GePol: Number of points                             =    2705
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       6.84%
 GePol: Cavity surface area                          =    355.751 Ang**2
 GePol: Cavity volume                                =    367.336 Ang**3
 Leave Link  301 at Wed Mar 10 11:15:38 2021, MaxMem=   805306368 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   529 RedAO= T EigKep=  9.08D-06  NBF=   529
 NBsUse=   529 1.00D-06 EigRej= -1.00D+00 NBFU=   529
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   544   544   544   544   544 MxSgAt=    35 MxSgA2=    35.
 Leave Link  302 at Wed Mar 10 11:15:41 2021, MaxMem=   805306368 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Mar 10 11:15:42 2021, MaxMem=   805306368 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-27615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000141    0.000609   -0.000538 Ang=   0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2901.77745016056    
 Leave Link  401 at Wed Mar 10 11:16:06 2021, MaxMem=   805306368 cpu:        47.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      936778 IEndB=      936778 NGot=   805306368 MDV=   804690383
 LenX=   804690383 LenY=   804386231
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21951075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2671.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.39D-15 for   1771    665.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2671.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.95D-12 for   1991   1944.
 E= -2901.18852492880    
 DIIS: error= 1.09D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2901.18852492880     IErMin= 1 ErrMin= 1.09D-03
 ErrMax= 1.09D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-03 BMatP= 6.08D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.430 Goal=   None    Shift=    0.000
 Gap=     0.429 Goal=   None    Shift=    0.000
 GapD=    0.429 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.19D-04 MaxDP=2.75D-02              OVMax= 7.56D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.13D-04    CP:  9.96D-01
 E= -2901.19067784940     Delta-E=       -0.002152920595 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2901.19067784940     IErMin= 2 ErrMin= 1.86D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 6.08D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.106D+00 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.17D-05 MaxDP=1.96D-03 DE=-2.15D-03 OVMax= 2.87D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.56D-05    CP:  9.96D-01  1.07D+00
 E= -2901.19076156077     Delta-E=       -0.000083711370 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2901.19076156077     IErMin= 3 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-05 BMatP= 2.06D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.630D-01 0.449D+00 0.614D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.629D-01 0.448D+00 0.615D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.02D-03 DE=-8.37D-05 OVMax= 7.83D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  9.96D-01  1.08D+00  9.25D-01
 E= -2901.19077737742     Delta-E=       -0.000015816657 Rises=F Damp=F
 DIIS: error= 3.74D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2901.19077737742     IErMin= 4 ErrMin= 3.74D-05
 ErrMax= 3.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-06 BMatP= 7.81D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-02-0.130D-01 0.179D+00 0.839D+00
 Coeff:     -0.463D-02-0.130D-01 0.179D+00 0.839D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.66D-06 MaxDP=5.78D-04 DE=-1.58D-05 OVMax= 5.21D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.54D-06    CP:  9.96D-01  1.08D+00  1.01D+00  1.06D+00
 E= -2901.19077893344     Delta-E=       -0.000001556018 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2901.19077893344     IErMin= 5 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 5.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-02-0.483D-01 0.381D-01 0.440D+00 0.567D+00
 Coeff:      0.327D-02-0.483D-01 0.381D-01 0.440D+00 0.567D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.38D-04 DE=-1.56D-06 OVMax= 1.97D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  9.96D-01  1.08D+00  1.02D+00  1.12D+00  8.21D-01
 E= -2901.19077931834     Delta-E=       -0.000000384895 Rises=F Damp=F
 DIIS: error= 1.46D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2901.19077931834     IErMin= 6 ErrMin= 1.46D-05
 ErrMax= 1.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 1.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-02-0.178D-01-0.142D-01 0.383D-01 0.222D+00 0.769D+00
 Coeff:      0.205D-02-0.178D-01-0.142D-01 0.383D-01 0.222D+00 0.769D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.97D-07 MaxDP=1.17D-04 DE=-3.85D-07 OVMax= 1.47D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.56D-07    CP:  9.96D-01  1.08D+00  1.03D+00  1.13D+00  9.08D-01
                    CP:  1.20D+00
 E= -2901.19077944233     Delta-E=       -0.000000123995 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2901.19077944233     IErMin= 7 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 2.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-03 0.272D-02-0.155D-01-0.842D-01-0.226D-01 0.386D+00
 Coeff-Com:  0.733D+00
 Coeff:      0.231D-03 0.272D-02-0.155D-01-0.842D-01-0.226D-01 0.386D+00
 Coeff:      0.733D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.67D-07 MaxDP=5.51D-05 DE=-1.24D-07 OVMax= 1.22D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.57D-07    CP:  9.96D-01  1.08D+00  1.04D+00  1.14D+00  9.71D-01
                    CP:  1.37D+00  1.37D+00
 E= -2901.19077952703     Delta-E=       -0.000000084699 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2901.19077952703     IErMin= 8 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 9.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.450D-03 0.578D-02-0.166D-02-0.376D-01-0.640D-01-0.614D-01
 Coeff-Com:  0.240D+00 0.919D+00
 Coeff:     -0.450D-03 0.578D-02-0.166D-02-0.376D-01-0.640D-01-0.614D-01
 Coeff:      0.240D+00 0.919D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.90D-07 MaxDP=5.31D-05 DE=-8.47D-08 OVMax= 1.41D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.75D-07    CP:  9.96D-01  1.08D+00  1.04D+00  1.15D+00  9.93D-01
                    CP:  1.53D+00  1.70D+00  1.63D+00
 E= -2901.19077960609     Delta-E=       -0.000000079061 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2901.19077960609     IErMin= 9 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 4.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-03 0.582D-03 0.644D-02 0.278D-01-0.935D-02-0.202D+00
 Coeff-Com: -0.273D+00 0.274D+00 0.118D+01
 Coeff:     -0.253D-03 0.582D-03 0.644D-02 0.278D-01-0.935D-02-0.202D+00
 Coeff:     -0.273D+00 0.274D+00 0.118D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.36D-07 MaxDP=7.56D-05 DE=-7.91D-08 OVMax= 1.91D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  9.96D-01  1.08D+00  1.04D+00  1.15D+00  1.02D+00
                    CP:  1.64D+00  2.11D+00  2.64D+00  2.25D+00
 E= -2901.19077970522     Delta-E=       -0.000000099129 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2901.19077970522     IErMin=10 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 3.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-02-0.145D-01 0.670D-02 0.108D+00 0.154D+00 0.470D-01
 Coeff-Com: -0.679D+00-0.205D+01 0.573D+00 0.286D+01
 Coeff:      0.102D-02-0.145D-01 0.670D-02 0.108D+00 0.154D+00 0.470D-01
 Coeff:     -0.679D+00-0.205D+01 0.573D+00 0.286D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=2.85D-04 DE=-9.91D-08 OVMax= 7.09D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  9.96D-01  1.08D+00  1.04D+00  1.17D+00  1.08D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2901.19077997061     Delta-E=       -0.000000265391 Rises=F Damp=F
 DIIS: error= 6.52D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2901.19077997061     IErMin=11 ErrMin= 6.52D-06
 ErrMax= 6.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-09 BMatP= 2.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-03-0.506D-02-0.143D-02 0.175D-01 0.556D-01 0.121D+00
 Coeff-Com: -0.317D-01-0.802D+00-0.536D+00 0.865D+00 0.132D+01
 Coeff:      0.476D-03-0.506D-02-0.143D-02 0.175D-01 0.556D-01 0.121D+00
 Coeff:     -0.317D-01-0.802D+00-0.536D+00 0.865D+00 0.132D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.66D-06 MaxDP=2.10D-04 DE=-2.65D-07 OVMax= 5.15D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.27D-07    CP:  9.96D-01  1.07D+00  1.04D+00  1.18D+00  1.13D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -2901.19078006187     Delta-E=       -0.000000091255 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2901.19078006187     IErMin=12 ErrMin= 3.64D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-09 BMatP= 9.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.880D-04 0.202D-02-0.237D-02-0.231D-01-0.203D-01 0.308D-01
 Coeff-Com:  0.184D+00 0.260D+00-0.383D+00-0.475D+00 0.549D+00 0.877D+00
 Coeff:     -0.880D-04 0.202D-02-0.237D-02-0.231D-01-0.203D-01 0.308D-01
 Coeff:      0.184D+00 0.260D+00-0.383D+00-0.475D+00 0.549D+00 0.877D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.65D-07 MaxDP=7.42D-05 DE=-9.13D-08 OVMax= 1.78D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.91D-08    CP:  9.96D-01  1.07D+00  1.04D+00  1.18D+00  1.15D+00
                    CP:  2.29D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.33D+00
 E= -2901.19078007567     Delta-E=       -0.000000013800 Rises=F Damp=F
 DIIS: error= 2.87D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2901.19078007567     IErMin=13 ErrMin= 2.87D-06
 ErrMax= 2.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 3.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-04 0.111D-02-0.789D-05-0.533D-02-0.108D-01-0.205D-01
 Coeff-Com:  0.241D-01 0.159D+00 0.681D-01-0.194D+00-0.182D+00 0.611D-01
 Coeff-Com:  0.110D+01
 Coeff:     -0.946D-04 0.111D-02-0.789D-05-0.533D-02-0.108D-01-0.205D-01
 Coeff:      0.241D-01 0.159D+00 0.681D-01-0.194D+00-0.182D+00 0.611D-01
 Coeff:      0.110D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=2.20D-05 DE=-1.38D-08 OVMax= 5.62D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.65D-08    CP:  9.96D-01  1.07D+00  1.04D+00  1.18D+00  1.15D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.44D+00  1.59D+00
 E= -2901.19078007973     Delta-E=       -0.000000004061 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2901.19078007973     IErMin=14 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-04-0.120D-02 0.145D-02 0.141D-01 0.133D-01-0.218D-01
 Coeff-Com: -0.109D+00-0.159D+00 0.251D+00 0.285D+00-0.370D+00-0.564D+00
 Coeff-Com:  0.167D+00 0.149D+01
 Coeff:      0.493D-04-0.120D-02 0.145D-02 0.141D-01 0.133D-01-0.218D-01
 Coeff:     -0.109D+00-0.159D+00 0.251D+00 0.285D+00-0.370D+00-0.564D+00
 Coeff:      0.167D+00 0.149D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=2.59D-05 DE=-4.06D-09 OVMax= 7.01D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.35D-08    CP:  9.96D-01  1.07D+00  1.04D+00  1.19D+00  1.16D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  1.52D+00  2.66D+00  2.30D+00
 E= -2901.19078008506     Delta-E=       -0.000000005336 Rises=F Damp=F
 DIIS: error= 2.39D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2901.19078008506     IErMin=15 ErrMin= 2.39D-06
 ErrMax= 2.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-03-0.230D-02 0.943D-03 0.166D-01 0.233D-01 0.148D-01
 Coeff-Com: -0.105D+00-0.328D+00 0.693D-01 0.472D+00 0.327D-03-0.489D+00
 Coeff-Com: -0.143D+01 0.103D+01 0.174D+01
 Coeff:      0.157D-03-0.230D-02 0.943D-03 0.166D-01 0.233D-01 0.148D-01
 Coeff:     -0.105D+00-0.328D+00 0.693D-01 0.472D+00 0.327D-03-0.489D+00
 Coeff:     -0.143D+01 0.103D+01 0.174D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.58D-07 MaxDP=4.76D-05 DE=-5.34D-09 OVMax= 1.32D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.16D-07    CP:  9.96D-01  1.07D+00  1.04D+00  1.19D+00  1.17D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.70D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2901.19078009255     Delta-E=       -0.000000007486 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2901.19078009255     IErMin=16 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 9.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-04 0.172D-03-0.905D-03-0.570D-02-0.403D-02 0.286D-01
 Coeff-Com:  0.486D-01 0.233D-01-0.202D+00-0.639D-01 0.316D+00 0.311D+00
 Coeff-Com: -0.577D+00-0.999D+00 0.608D+00 0.152D+01
 Coeff:      0.183D-04 0.172D-03-0.905D-03-0.570D-02-0.403D-02 0.286D-01
 Coeff:      0.486D-01 0.233D-01-0.202D+00-0.639D-01 0.316D+00 0.311D+00
 Coeff:     -0.577D+00-0.999D+00 0.608D+00 0.152D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.52D-07 MaxDP=4.63D-05 DE=-7.49D-09 OVMax= 1.28D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.45D-08    CP:  9.96D-01  1.07D+00  1.04D+00  1.19D+00  1.17D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  1.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00
 E= -2901.19078009626     Delta-E=       -0.000000003714 Rises=F Damp=F
 DIIS: error= 5.76D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2901.19078009626     IErMin=17 ErrMin= 5.76D-07
 ErrMax= 5.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 4.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-04 0.843D-03-0.762D-03-0.803D-02-0.978D-02 0.896D-02
 Coeff-Com:  0.539D-01 0.121D+00-0.117D+00-0.181D+00 0.143D+00 0.293D+00
 Coeff-Com:  0.218D+00-0.781D+00-0.280D+00 0.633D+00 0.906D+00
 Coeff:     -0.441D-04 0.843D-03-0.762D-03-0.803D-02-0.978D-02 0.896D-02
 Coeff:      0.539D-01 0.121D+00-0.117D+00-0.181D+00 0.143D+00 0.293D+00
 Coeff:      0.218D+00-0.781D+00-0.280D+00 0.633D+00 0.906D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.68D-05 DE=-3.71D-09 OVMax= 4.64D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.59D-08    CP:  9.96D-01  1.07D+00  1.04D+00  1.19D+00  1.18D+00
                    CP:  2.38D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00  1.90D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.50D+00
